 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.09  10:19:05
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ISYM = 0
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   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
   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  0.519  0.614  0.575-  95 1.80  60 1.85  42 1.86  78 2.33
   2  0.020  0.231  0.883-  92 1.58  53 1.62  58 1.62  89 1.63   3 3.07
   3  0.002  0.236  0.105-  56 1.56  74 1.57  92 1.63  38 1.71   2 3.07
   4  0.655  0.865  0.409-  78 1.72  70 1.83  33 2.53
   5  0.443  0.320  0.451-  48 1.61 103 1.61  79 1.62  71 1.64
   6  0.343  0.898  0.775-  57 1.59  75 1.62  39 1.63  93 1.64
   7  0.763  0.786  0.117-  45 1.59  97 1.59  63 1.60  81 1.75
   8  0.655  0.112  0.212-  85 1.59  47 1.60 106 1.63  73 1.68
   9  0.994  0.764  0.906-  72 1.60  80 1.62 105 1.62  46 1.63
  10  0.212  0.988  0.911-  57 1.69  46 1.71  98 1.77  82 1.79
  11  0.773  0.761  0.892-  80 1.68  97 1.72  62 1.76  44 1.83
  12  0.985  0.778  0.122- 105 1.70  45 1.75  90 1.75  69 1.78
  13  0.218  0.233  0.122-  74 1.71  54 1.73  67 1.76 108 1.77
  14  0.115  0.434  0.544-  94 1.72  59 1.73  41 1.74  77 1.76
  15  0.876  0.343  0.227-  56 1.70  47 1.74  83 1.75  99 1.77
  16  0.447  0.118  0.210-  85 1.72  64 1.72  96 1.76  49 1.77
  17  0.338  0.448  0.778-  87 1.72  66 1.73  40 1.74 102 1.78
  18  0.666  0.103  0.421-  91 1.71 106 1.72  43 1.75  70 1.86
  19  0.329  0.895  0.557-  93 1.68  86 1.73  61 1.77  51 1.82
  20  0.667  0.575  0.240-  63 1.71  55 1.74  88 1.74 100 1.76
  21  0.568  0.902  0.784-  75 1.67  50 1.76  68 1.78 107 1.83
  22  0.127  0.671  0.771-  72 1.68  39 1.73 101 1.79  76 1.80
  23  0.879  0.532  0.457- 109 1.71  65 1.73  84 1.75  52 1.76
  24  0.115  0.444  0.777-  76 1.49  94 1.51  40 1.52  58 1.57
  25  0.459  0.112  0.442-  96 1.50  61 1.51  43 1.54  79 1.56
  26  0.671  0.550  0.470-  60 1.50 100 1.51  84 1.51  48 1.59
  27  0.111  0.654  0.543- 101 1.51  86 1.53  65 1.53  41 1.55
  28  0.438  0.339  0.228-  88 1.50  67 1.51  49 1.52 103 1.59
  29  0.554  0.678  0.792-  62 1.51  95 1.53  87 1.53  50 1.54
  30  0.897  0.323  0.446-  99 1.52  59 1.53  52 1.53  91 1.54
  31  0.217  0.006  0.134-  90 1.50  98 1.52  64 1.54  54 1.54
  32  0.327  0.423  0.540-  77 1.51  42 1.52 102 1.54  71 1.57
  33  0.550  0.880  0.553- 107 1.48  51 1.48  78 1.60  70 1.63   4 2.53
  34  0.234  0.225  0.888-  82 1.49 108 1.52  66 1.53  53 1.59
  35  0.871  0.555  0.227-  69 1.51  83 1.53 109 1.53  55 1.54
  36  0.793  0.001  0.876-  44 1.49  68 1.50  89 1.54 104 1.59
  37  0.785  0.015  0.094-  81 1.51  73 1.51  38 1.52 104 1.57
  38  0.910  0.094  0.098-  37 1.52   3 1.71
  39  0.269  0.760  0.764-   6 1.63  22 1.73
  40  0.223  0.456  0.817-  24 1.52  17 1.74
  41  0.142  0.566  0.505-  27 1.55  14 1.74
  42  0.415  0.525  0.483-  32 1.52   1 1.86
  43  0.566  0.123  0.482-  25 1.54  18 1.75
  44  0.815  0.907  0.856-  36 1.49  11 1.83
  45  0.889  0.823  0.136-   7 1.59  12 1.75
  46  0.072  0.902  0.912-   9 1.63  10 1.71
  47  0.736  0.242  0.241-   8 1.60  15 1.74
  48  0.565  0.426  0.473-  26 1.59   5 1.61
  49  0.466  0.254  0.184-  28 1.52  16 1.77
  50  0.549  0.778  0.840-  29 1.54  21 1.76
  51  0.439  0.863  0.532-  33 1.48  19 1.82
  52  0.861  0.401  0.495-  30 1.53  23 1.76
  53  0.116  0.203  0.853-  34 1.59   2 1.62
  54  0.190  0.100  0.160-  31 1.54  13 1.73
  55  0.760  0.538  0.190-  35 1.54  20 1.74
  56  0.939  0.292  0.153-   3 1.56  15 1.70
  57  0.294  0.947  0.853-   6 1.59  10 1.69
  58  0.019  0.324  0.811-  24 1.57   2 1.62
  59  0.990  0.323  0.502-  30 1.53  14 1.73
  60  0.653  0.626  0.538-  26 1.50   1 1.85
  61  0.358  0.999  0.468-  25 1.51  19 1.77
  62  0.659  0.678  0.817-  29 1.51  11 1.76
  63  0.678  0.696  0.194-   7 1.60  20 1.71
  64  0.309  0.017  0.201-  31 1.54  16 1.72
  65  0.011  0.640  0.486-  27 1.53  23 1.73
  66  0.321  0.325  0.830-  34 1.53  17 1.73
  67  0.338  0.334  0.183-  28 1.51  13 1.76
  68  0.706  0.005  0.816-  36 1.50  21 1.78
  69  0.963  0.677  0.214-  35 1.51  12 1.78
  70  0.646  0.973  0.481-  33 1.63   4 1.83  18 1.86
  71  0.345  0.320  0.517-  32 1.57   5 1.64
  72  0.049  0.712  0.834-   9 1.60  22 1.68
  73  0.721  0.069  0.134-  37 1.51   8 1.68
  74  0.109  0.251  0.155-   3 1.57  13 1.71
  75  0.469  0.933  0.804-   6 1.62  21 1.67
  76  0.093  0.533  0.815-  24 1.49  22 1.80
  77  0.211  0.391  0.511-  32 1.51  14 1.76
  78  0.563  0.784  0.499-  33 1.60   4 1.72   1 2.33
  79  0.443  0.207  0.490-  25 1.56   5 1.62
  80  0.874  0.733  0.865-   9 1.62  11 1.68
  81  0.750  0.904  0.143-  37 1.51   7 1.75
  82  0.240  0.122  0.863-  34 1.49  10 1.79
  83  0.897  0.470  0.177-  35 1.53  15 1.75
  84  0.767  0.538  0.506-  26 1.51  23 1.75
  85  0.544  0.090  0.162-   8 1.59  16 1.72
  86  0.209  0.773  0.523-  27 1.53  19 1.73
  87  0.454  0.564  0.823-  29 1.53  17 1.72
  88  0.534  0.458  0.225-  28 1.50  20 1.74
  89  0.901  0.117  0.864-  36 1.54   2 1.63
  90  0.116  0.891  0.152-  31 1.50  12 1.75
  91  0.799  0.200  0.450-  30 1.54  18 1.71
  92  0.028  0.272  0.991-   2 1.58   3 1.63
  93  0.348  0.951  0.668-   6 1.64  19 1.68
  94  0.117  0.436  0.668-  24 1.51  14 1.72
  95  0.548  0.697  0.684-  29 1.53   1 1.80
  96  0.475  0.134  0.335-  25 1.50  16 1.76
  97  0.724  0.757  0.008-   7 1.59  11 1.72
  98  0.262  0.025  0.031-  31 1.52  10 1.77
  99  0.935  0.361  0.342-  30 1.52  15 1.77
 100  0.686  0.591  0.366-  26 1.51  20 1.76
 101  0.080  0.635  0.650-  27 1.51  22 1.79
 102  0.345  0.446  0.649-  32 1.54  17 1.78
 103  0.408  0.307  0.339-  28 1.59   5 1.61
 104  0.751  0.995  0.984-  37 1.57  36 1.59
 105  0.980  0.714  0.014-   9 1.62  12 1.70
 106  0.635  0.038  0.310-   8 1.63  18 1.72
 107  0.593  0.908  0.653-  33 1.48  21 1.83
 108  0.242  0.252  0.996-  34 1.52  13 1.77
 109  0.856  0.524  0.335-  35 1.53  23 1.71
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :    2267.7319

  direct lattice vectors                    reciprocal lattice vectors
    13.934402825  0.059111221  0.103596347     0.071590487  0.042102709 -0.000573660
    -6.910498613 11.749964631 -0.035952827    -0.000359838  0.084894886 -0.000039643
     0.106655245  0.006904141 13.816874256    -0.000537708 -0.000094774  0.072379468

  length of vectors
    13.934913291 13.631505879 13.817287622     0.083055193  0.084895658  0.072381527

  position of ions in fractional coordinates (direct lattice)
     0.519031381  0.613618130  0.575394090
     0.019754227  0.230870456  0.883159037
     0.002084043  0.236060379  0.104824723
     0.655456113  0.864716817  0.408770679
     0.443455342  0.319733836  0.451359792
     0.343267969  0.897931946  0.774942852
     0.763345915  0.785664628  0.117154999
     0.655386591  0.112192909  0.211749485
     0.994092096  0.763732197  0.905972613
     0.212327861  0.987927298  0.911032764
     0.772523835  0.761470970  0.891831853
     0.985489839  0.777767058  0.121812744
     0.218014499  0.232719517  0.122056705
     0.114928325  0.433569308  0.544135612
     0.875610666  0.342826340  0.226558903
     0.446761311  0.118343649  0.210413666
     0.337706182  0.448411220  0.777789762
     0.665640032  0.103380653  0.421097408
     0.328600122  0.894583476  0.557086918
     0.667297580  0.574686838  0.240017665
     0.568295479  0.901570244  0.783852211
     0.126621842  0.671414404  0.771498510
     0.879193813  0.531618004  0.456892989
     0.115374164  0.443573950  0.777403327
     0.458611803  0.111612960  0.442320189
     0.670932251  0.550242248  0.469850615
     0.110623289  0.654390699  0.543265932
     0.438162734  0.339013429  0.228373074
     0.553702946  0.678172823  0.791925864
     0.896706801  0.322615094  0.445892143
     0.216679268  0.006128805  0.133999130
     0.327393163  0.423075367  0.540002372
     0.550463356  0.880150336  0.553452076
     0.233652069  0.224505760  0.888249426
     0.871355844  0.554986117  0.227126734
     0.793412126  0.001401838  0.875737703
     0.784559545  0.015192766  0.093917822
     0.909983361  0.093529331  0.098292767
     0.268647492  0.760268822  0.764097234
     0.222507375  0.456014139  0.816929871
     0.141755598  0.566346235  0.505241528
     0.415184848  0.524553710  0.482979923
     0.566318972  0.123365982  0.482454709
     0.815387629  0.907228964  0.855735649
     0.889349828  0.823354077  0.135845886
     0.071585323  0.901561303  0.912456208
     0.736106349  0.241692592  0.240821582
     0.564656689  0.425812459  0.472573262
     0.465874233  0.254089517  0.183596735
     0.549023891  0.777686053  0.840373369
     0.439031946  0.862788142  0.532067748
     0.861381462  0.400688169  0.495012597
     0.116277482  0.203156306  0.852996385
     0.190094082  0.100003408  0.160329743
     0.760454496  0.538013749  0.189955706
     0.939182449  0.291663365  0.152777042
     0.294005107  0.947266706  0.852899043
     0.018522172  0.323801539  0.811344191
     0.990419415  0.323412524  0.502233872
     0.653076914  0.626365808  0.537581227
     0.358443374  0.998728330  0.467622857
     0.658848063  0.678079542  0.816864287
     0.677770838  0.695592709  0.194109921
     0.308778948  0.017027861  0.201143844
     0.010717281  0.640439749  0.486494207
     0.321071119  0.325345619  0.829693345
     0.337631861  0.333561018  0.182981538
     0.706026601  0.005310256  0.816064038
     0.962709960  0.677003982  0.214010540
     0.646190504  0.972890523  0.480834928
     0.344887338  0.320054684  0.516966862
     0.048674646  0.712473094  0.833578908
     0.720762736  0.069455099  0.133899884
     0.109332674  0.251353398  0.155113951
     0.469026181  0.933468907  0.804180842
     0.093433797  0.533363672  0.815245980
     0.211408534  0.391457571  0.510726595
     0.563348548  0.783524721  0.498537348
     0.442980455  0.207121059  0.489894381
     0.874041453  0.733420034  0.865495101
     0.749929370  0.903711313  0.143091784
     0.240198777  0.121583488  0.862889109
     0.897337994  0.470352813  0.177426513
     0.766646936  0.538499322  0.506341929
     0.544134980  0.089621640  0.161627583
     0.208655856  0.773078633  0.522520046
     0.453876167  0.564348969  0.822983593
     0.534186080  0.458419155  0.224909286
     0.900905848  0.116551417  0.864278689
     0.115799639  0.891490823  0.152256566
     0.799303441  0.199840264  0.449885587
     0.028118688  0.272307264  0.991273156
     0.347545508  0.951477251  0.668117814
     0.117104949  0.436271702  0.668300038
     0.548219018  0.697118465  0.683593222
     0.474648794  0.134414026  0.335323485
     0.724484722  0.756815969  0.008070184
     0.261866582  0.025153178  0.030673527
     0.935010589  0.360539808  0.342270305
     0.686207485  0.591063692  0.366105796
     0.079939361  0.634804311  0.649640204
     0.345435067  0.445677273  0.649372258
     0.407564870  0.306693980  0.339455615
     0.750693115  0.995004981  0.984490851
     0.980463869  0.713566989  0.014456822
     0.635161864  0.037546156  0.309785840
     0.593242970  0.907918995  0.653271896
     0.242059602  0.251975184  0.995720085
     0.855521417  0.524325743  0.335140190

  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)
     0.071590487  0.042102709 -0.000573660     1.000000000  0.000000000 -0.000000000
    -0.000359838  0.084894886 -0.000039643     0.000000000  1.000000000  0.000000000
    -0.000537708 -0.000094774  0.072379468     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083055193  0.084895658  0.072381527

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 592704
   max r-space proj   IRMAX =   2719   max aug-charges    IRDMAX=   9836
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.02, 10.24, 10.11 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.04, 20.49, 20.21 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.  27.83 27.23 27.60*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-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   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.444E-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.               =      20.80       140.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.142604  2.159208 17.763002  1.305544
  Thomas-Fermi vector in A             =   2.279301
 
 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 :     2267.73
      direct lattice vectors                 reciprocal lattice vectors
    13.934402825  0.059111221  0.103596347     0.071590487  0.042102709 -0.000573660
    -6.910498613 11.749964631 -0.035952827    -0.000359838  0.084894886 -0.000039643
     0.106655245  0.006904141 13.816874256    -0.000537708 -0.000094774  0.072379468

  length of vectors
    13.934913291 13.631505879 13.817287622     0.083055193  0.084895658  0.072381527


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2267.74
      direct lattice vectors                 reciprocal lattice vectors
    13.934138416  0.058835300  0.103275252     0.071592650  0.042104563 -0.000572483
    -6.910615399 11.750005680 -0.035650015    -0.000358161  0.084895571 -0.000040640
     0.106334687  0.007063040 13.817288408    -0.000536033 -0.000095665  0.072377274

  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) 
   0.51903138  0.61361813  0.57539409
   0.01975423  0.23087046  0.88315904
   0.00208404  0.23606038  0.10482472
   0.65545611  0.86471682  0.40877068
   0.44345534  0.31973384  0.45135979
   0.34326797  0.89793195  0.77494285
   0.76334592  0.78566463  0.11715500
   0.65538659  0.11219291  0.21174948
   0.99409210  0.76373220  0.90597261
   0.21232786  0.98792730  0.91103276
   0.77252383  0.76147097  0.89183185
   0.98548984  0.77776706  0.12181274
   0.21801450  0.23271952  0.12205670
   0.11492833  0.43356931  0.54413561
   0.87561067  0.34282634  0.22655890
   0.44676131  0.11834365  0.21041367
   0.33770618  0.44841122  0.77778976
   0.66564003  0.10338065  0.42109741
   0.32860012  0.89458348  0.55708692
   0.66729758  0.57468684  0.24001767
   0.56829548  0.90157024  0.78385221
   0.12662184  0.67141440  0.77149851
   0.87919381  0.53161800  0.45689299
   0.11537416  0.44357395  0.77740333
   0.45861180  0.11161296  0.44232019
   0.67093225  0.55024225  0.46985062
   0.11062329  0.65439070  0.54326593
   0.43816273  0.33901343  0.22837307
   0.55370295  0.67817282  0.79192586
   0.89670680  0.32261509  0.44589214
   0.21667927  0.00612880  0.13399913
   0.32739316  0.42307537  0.54000237
   0.55046336  0.88015034  0.55345208
   0.23365207  0.22450576  0.88824943
   0.87135584  0.55498612  0.22712673
   0.79341213  0.00140184  0.87573770
   0.78455954  0.01519277  0.09391782
   0.90998336  0.09352933  0.09829277
   0.26864749  0.76026882  0.76409723
   0.22250738  0.45601414  0.81692987
   0.14175560  0.56634623  0.50524153
   0.41518485  0.52455371  0.48297992
   0.56631897  0.12336598  0.48245471
   0.81538763  0.90722896  0.85573565
   0.88934983  0.82335408  0.13584589
   0.07158532  0.90156130  0.91245621
   0.73610635  0.24169259  0.24082158
   0.56465669  0.42581246  0.47257326
   0.46587423  0.25408952  0.18359673
   0.54902389  0.77768605  0.84037337
   0.43903195  0.86278814  0.53206775
   0.86138146  0.40068817  0.49501260
   0.11627748  0.20315631  0.85299639
   0.19009408  0.10000341  0.16032974
   0.76045450  0.53801375  0.18995571
   0.93918245  0.29166336  0.15277704
   0.29400511  0.94726671  0.85289904
   0.01852217  0.32380154  0.81134419
   0.99041942  0.32341252  0.50223387
   0.65307691  0.62636581  0.53758123
   0.35844337  0.99872833  0.46762286
   0.65884806  0.67807954  0.81686429
   0.67777084  0.69559271  0.19410992
   0.30877895  0.01702786  0.20114384
   0.01071728  0.64043975  0.48649421
   0.32107112  0.32534562  0.82969335
   0.33763186  0.33356102  0.18298154
   0.70602660  0.00531026  0.81606404
   0.96270996  0.67700398  0.21401054
   0.64619050  0.97289052  0.48083493
   0.34488734  0.32005468  0.51696686
   0.04867465  0.71247309  0.83357891
   0.72076274  0.06945510  0.13389988
   0.10933267  0.25135340  0.15511395
   0.46902618  0.93346891  0.80418084
   0.09343380  0.53336367  0.81524598
   0.21140853  0.39145757  0.51072659
   0.56334855  0.78352472  0.49853735
   0.44298046  0.20712106  0.48989438
   0.87404145  0.73342003  0.86549510
   0.74992937  0.90371131  0.14309178
   0.24019878  0.12158349  0.86288911
   0.89733799  0.47035281  0.17742651
   0.76664694  0.53849932  0.50634193
   0.54413498  0.08962164  0.16162758
   0.20865586  0.77307863  0.52252005
   0.45387617  0.56434897  0.82298359
   0.53418608  0.45841916  0.22490929
   0.90090585  0.11655142  0.86427869
   0.11579964  0.89149082  0.15225657
   0.79930344  0.19984026  0.44988559
   0.02811869  0.27230726  0.99127316
   0.34754551  0.95147725  0.66811781
   0.11710495  0.43627170  0.66830004
   0.54821902  0.69711847  0.68359322
   0.47464879  0.13441403  0.33532349
   0.72448472  0.75681597  0.00807018
   0.26186658  0.02515318  0.03067353
   0.93501059  0.36053981  0.34227031
   0.68620748  0.59106369  0.36610580
   0.07993936  0.63480431  0.64964020
   0.34543507  0.44567727  0.64937226
   0.40756487  0.30669398  0.33945562
   0.75069312  0.99500498  0.98449085
   0.98046387  0.71356699  0.01445682
   0.63516186  0.03754616  0.30978584
   0.59324297  0.90791900  0.65327190
   0.24205960  0.25197518  0.99572008
   0.85552142  0.52432574  0.33514019
 
 position of ions in cartesian coordinates  (Angst):
   3.05335391  7.24464450  7.98185624
  -1.22597307  2.71998485 12.19624338
  -1.59107493  2.77454802  1.44007887
   3.20136269 10.20195903  5.68474691
   4.01790503  3.78619070  6.27082650
  -1.33927159 10.57630991 10.71056605
   5.21993035  9.27746276  1.66954887
   8.37969602  1.35846536  2.98957801
   8.67093615  9.03884327 12.59323565
  -3.77124186 11.62695167 12.57410275
   5.59763277  8.99907912 12.37498219
   8.37044619  9.19782994  1.75720159
   1.44271194  2.74817589  1.70066072
  -1.33668760  5.10497438  7.51457145
   9.85617449  4.08151998  3.20872037
   5.42998018  1.41839502  2.94928722
   1.68994422  5.29414817 10.76548682
   8.60579673  1.25697312  5.88349098
  -1.54375515 10.53459436  7.69907887
   5.35261983  6.79365192  3.36476188
   1.77216016 10.63242294 10.85684677
  -2.79312419  7.90190681 10.64867621
   8.62602531  6.30161742  6.38480108
  -1.37473294  5.22416543 10.73728862
   5.66635616  1.34161128  6.15498014
   5.59670399  6.50823049  6.54159023
  -2.92275439  7.69935743  7.49417005
   3.78714140  4.01087285  3.18860562
   3.11347059  8.00670430 10.97491945
  10.31319936  3.84679988  6.24213230
   2.99123482  0.08574656  1.87367596
   1.69596056  4.99420146  7.47985086
   1.64712903 10.37809500  7.67235984
   1.79909177  2.65787879 12.28896451
   8.33081680  6.57414227  3.20849749
  11.13943879  0.06941733 12.18210192
  10.83739598  0.22553915  1.37838201
  12.04422384  1.15343518  1.44900711
  -1.42889929  8.95428728 10.55793249
   0.03635218  5.37694288 11.29407325
  -1.88456861  6.66641583  6.97518228
   2.21193758  6.19136418  6.69742530
   7.09025256  1.48635266  6.72024927
   5.18380387 10.71401492 11.87544559
   6.71726022  9.72788974  1.93949702
  -5.13542116 10.60384465 12.58229499
   8.61267095  2.88505422  3.39496992
   4.97597978  5.03992159  6.57267255
   4.75537552  3.01434882  2.57586063
   2.36575189  9.17603915 11.64025003
   0.21209955 10.16735534  7.36597561
   9.28667693  4.76240676  6.91435690
   0.30732245  2.39984192 11.79048567
   1.97487411  1.18738014  2.23135355
   6.89879578  6.36790540  2.68403130
  11.08770177  3.48360523  2.19771092
  -2.35833351 11.15361783 11.78079976
  -1.89300057  3.81135314 11.20051792
  11.61952717  3.86209811  7.03027849
   4.82907260  7.40209180  7.47282898
  -1.85714195 11.75943911  6.46231253
   4.58190943  8.01199569 11.33038652
   4.65814227  8.21459375  2.72719843
   4.20643229  0.21971779  2.81055537
  -4.22453192  7.52913673  6.69991393
   2.31412501  3.84750674 11.48533332
   2.41914134  3.94055133  2.55121787
   9.88840005  0.10976363 11.34840506
   8.75917865  8.01315737  3.03234975
   2.33240374 11.47294609  6.67560056
   2.64919887  3.78458714  7.16708833
  -4.15638665  8.38016602 11.49688205
   9.57771006  0.85962459  1.92224915
  -0.19694808  2.96092726  2.14547956
   0.17063425 11.00150353 11.12629413
  -2.29691450  6.27815585 11.25465466
   0.29515634  4.61563536  7.06447228
   2.48855072  9.24312995  6.91841877
   4.79360812  2.46323253  6.80725363
   7.20325716  8.67530061 12.02261596
   4.21998364 10.66389313  2.02228016
   2.59885564  1.44875763 11.94294276
   9.27242009  5.58089664  2.52753025
   7.01547243  6.37616128  7.05612401
   6.98010422  1.08633148  2.28633624
  -2.37913458  9.09958806  7.21341539
   2.51233610  6.66359160 11.39779079
   4.29964684  5.41953806  3.14640159
  11.84033644  1.42869578 12.03077017
  -4.53080831 10.48288189  2.08365463
   9.80480292  2.39846991  6.29163268
  -1.38423736  3.20810674 13.68941933
  -1.66108486 11.20498067  9.23309598
  -1.31178976  5.13771333  9.23026403
   2.89457725  8.22824283  9.47685171
   5.72084356  1.60973224  4.67746175
   4.86614698  8.93544177  0.15934902
   3.47840492  0.31123998  0.45003635
  10.57380928  4.29396269  4.81300703
   5.51639379  6.98806769  5.10827593
  -3.20361952  7.46813872  8.96145543
   1.80283815  5.26159464  8.99205729
   3.59596948  3.63007872  4.72141127
   3.68948083 11.74244479 13.64458212
   8.73261670  8.44244312  0.27566582
   8.62417889  0.48085001  4.34472256
   2.06198844 10.70759368  9.05499119
   1.73788061  2.98188253 13.77375648
   8.33357219  6.21369371  4.70036777
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75731

 maximum and minimum number of plane-waves per node :      1897     1890

 maximum number of plane-waves:     75731
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   27
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -27


 real space projection operators:
  total allocation   :      44331.19 KBytes
  max/ min on nodes  :       1656.09        994.57


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    55478. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6992. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.8981: real time      2.9118
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 55
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 166375 points

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


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


 Maximum index for non-local projection operator          399
 Maximum index for augmentation-charges          330 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0034: real time      0.0034


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




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


    POTLOK:  cpu time      0.5105: real time      0.5126
    SETDIJ:  cpu time      1.8081: real time      1.8127
    TRIAL :  cpu time      2.9894: real time      3.0009
    CORREC:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.3194: real time      5.3377

 eigenvalue-minimisations  :  2850
 total energy-change (2. order) :-0.1001858E+04  (-0.2900256E-03)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9329739 magnetization       0.6296583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.39536025
  Ewald energy   TEWEN  =     -5691.04815005
  -Hartree energ DENC   =    -63978.60543666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.34786698
  PAW double counting   =     84646.05943453   -92082.47946612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.80475908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85830856 eV

  energy without entropy =    -1001.85830856  energy(sigma->0) =    -1001.85830856


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




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


    TRIAL :  cpu time      2.6895: real time      2.6962
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.6917: real time      2.6987

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.1415468E-04  (-0.1415340E-04)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9329739 magnetization       0.6296583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.39536025
  Ewald energy   TEWEN  =     -5691.04815005
  -Hartree energ DENC   =    -63978.60543666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.34786698
  PAW double counting   =     84646.05943453   -92082.47946612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.80477324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85832271 eV

  energy without entropy =    -1001.85832271  energy(sigma->0) =    -1001.85832271


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




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


    TRIAL :  cpu time      1.6697: real time      1.6739
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6711: real time      1.6753

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.5662878E-06  (-0.5667311E-06)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9329739 magnetization       0.6296583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.39536025
  Ewald energy   TEWEN  =     -5691.04815005
  -Hartree energ DENC   =    -63978.60543666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.34786698
  PAW double counting   =     84646.05943453   -92082.47946612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.80477380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85832328 eV

  energy without entropy =    -1001.85832328  energy(sigma->0) =    -1001.85832328


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




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


    TRIAL :  cpu time      1.7494: real time      1.7538
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.7508: real time      1.7553

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1494045E-06  (-0.1502449E-06)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9329739 magnetization       0.6296583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.39536025
  Ewald energy   TEWEN  =     -5691.04815005
  -Hartree energ DENC   =    -63978.60543666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.34786698
  PAW double counting   =     84646.05943453   -92082.47946612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.80477395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85832343 eV

  energy without entropy =    -1001.85832343  energy(sigma->0) =    -1001.85832343


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




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


    TRIAL :  cpu time      1.6500: real time      1.6541
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      1.8055: real time      1.8100

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.8869392E-07  (-0.8800733E-07)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9344851 magnetization       0.6296787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.39536025
  Ewald energy   TEWEN  =     -5691.04815005
  -Hartree energ DENC   =    -63978.60543666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.34786698
  PAW double counting   =     84646.05943453   -92082.47946612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.80477404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85832352 eV

  energy without entropy =    -1001.85832352  energy(sigma->0) =    -1001.85832352


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




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


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.8175: real time      1.8218
    TRIAL :  cpu time      2.1059: real time      2.1129
    CORREC:  cpu time     13.1294: real time     13.1627
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time     17.6581: real time     17.7046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5169261E-04  (-0.7414813E-05)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9344757 magnetization       0.6296783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.39536025
  Ewald energy   TEWEN  =     -5691.04815005
  -Hartree energ DENC   =    -63978.75641616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.35386972
  PAW double counting   =     84646.10404217   -92082.60010347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.58371589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85827182 eV

  energy without entropy =    -1001.85827182  energy(sigma->0) =    -1001.85827182


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




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


    POTLOK:  cpu time      0.4264: real time      0.4275
    SETDIJ:  cpu time      1.8328: real time      1.8372
    TRIAL :  cpu time      2.0200: real time      2.0253
    CORREC:  cpu time     13.0040: real time     13.0406
    EDDIAG:  cpu time      0.5269: real time      0.5286
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time     17.9610: real time     18.0104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1104927E-06  (-0.6740493E-05)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9344607 magnetization       0.6296776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.39536025
  Ewald energy   TEWEN  =     -5691.04815005
  -Hartree energ DENC   =    -63978.75511682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.35381862
  PAW double counting   =     84646.10297483   -92082.59822383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.58577654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85827194 eV

  energy without entropy =    -1001.85827193  energy(sigma->0) =    -1001.85827194


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


  average scaling for gradient   0.8641


 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 -90.2675       2 -54.0361       3 -52.7432       4 -54.7956       5 -54.5554
       6 -50.7470       7 -51.8863       8 -52.7096       9 -50.1533      10-103.8392
      11-104.3856      12-103.9773      13-105.3752      14-105.9143      15-104.9360
      16-105.4300      17-106.0572      18-106.4531      19-105.4612      20-105.2568
      21-105.5482      22-104.1362      23-105.5294      24 -85.1096      25 -85.5646
      26 -85.1091      27 -84.5639      28 -85.3107      29 -84.4510      30 -84.9049
      31 -83.9995      32 -85.6104      33 -86.5218      34 -85.0422      35 -84.1708
      36 -85.9623      37 -86.3047      38-126.4566      39-122.8215      40-125.3938
      41-124.9993      42-125.3818      43-125.8773      44-125.4441      45-123.3080
      46-122.3590      47-124.1878      48-126.5128      49-125.3157      50-124.8881
      51-126.3843      52-125.1085      53-126.1754      54-124.4766      55-124.5697
      56-124.1187      57-122.5950      58-126.1756      59-125.1922      60-124.9214
      61-125.5169      62-124.5651      63-123.7192      64-124.4746      65-124.8488
      66-125.2425      67-125.2412      68-125.6759      69-124.1914      70-127.7528
      71-126.6111      72-122.4163      73-126.5471      74-124.1373      75-123.1488
      76-124.8329      77-125.7871      78-127.2705      79-126.5706      80-122.4199
      81-126.1273      82-124.6876      83-124.4196      84-125.2256      85-124.0792
      86-124.9592      87-125.0398      88-125.3561      89-126.8113      90-124.1727
      91-125.5670      92-125.5052      93-123.0889      94-125.4447      95-124.8764
      96-125.5860      97-123.4965      98-124.1159      99-124.9857     100-125.2758
     101-124.4664     102-126.0963     103-126.5113     104-127.2960     105-122.1922
     106-124.7564     107-126.3440     108-125.2649     109-124.7315
 
 
 
 E-fermi :  -0.7648     XC(G=0):  -6.7468     alpha+bet : -6.2013

 Fermi energy:        -0.7647787703

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7363      1.00000
      2    -140.5113      1.00000
      3    -139.9834      1.00000
      4    -138.6764      1.00000
      5    -138.6441      1.00000
      6    -137.8189      1.00000
      7    -136.6813      1.00000
      8    -136.0891      1.00000
      9    -118.3501      1.00000
     10    -107.2726      1.00000
     11    -106.8808      1.00000
     12    -106.7362      1.00000
     13    -106.3705      1.00000
     14    -106.3525      1.00000
     15    -106.2844      1.00000
     16    -106.2501      1.00000
     17    -106.1999      1.00000
     18    -106.0790      1.00000
     19    -105.7591      1.00000
     20    -105.2101      1.00000
     21    -104.9586      1.00000
     22    -104.8019      1.00000
     23    -104.6604      1.00000
     24     -95.0276      1.00000
     25     -94.9618      1.00000
     26     -94.8519      1.00000
     27     -94.7347      1.00000
     28     -94.7302      1.00000
     29     -94.7264      1.00000
     30     -94.2270      1.00000
     31     -94.1922      1.00000
     32     -94.1788      1.00000
     33     -92.9533      1.00000
     34     -92.9266      1.00000
     35     -92.8859      1.00000
     36     -92.8418      1.00000
     37     -92.8265      1.00000
     38     -92.8121      1.00000
     39     -92.1131      1.00000
     40     -91.9968      1.00000
     41     -91.9895      1.00000
     42     -90.9081      1.00000
     43     -90.8983      1.00000
     44     -90.8850      1.00000
     45     -90.3106      1.00000
     46     -90.3018      1.00000
     47     -90.2943      1.00000
     48     -74.8816      1.00000
     49     -74.3571      1.00000
     50     -73.3193      1.00000
     51     -67.0727      1.00000
     52     -66.9816      1.00000
     53     -66.9472      1.00000
     54     -66.6315      1.00000
     55     -66.6136      1.00000
     56     -66.5851      1.00000
     57     -66.4929      1.00000
     58     -66.4611      1.00000
     59     -66.4427      1.00000
     60     -66.1557      1.00000
     61     -66.1055      1.00000
     62     -66.0991      1.00000
     63     -66.0875      1.00000
     64     -66.0669      1.00000
     65     -66.0566      1.00000
     66     -66.0341      1.00000
     67     -66.0301      1.00000
     68     -66.0156      1.00000
     69     -65.9784      1.00000
     70     -65.9529      1.00000
     71     -65.9463      1.00000
     72     -65.9375      1.00000
     73     -65.9271      1.00000
     74     -65.9021      1.00000
     75     -65.8422      1.00000
     76     -65.8161      1.00000
     77     -65.7664      1.00000
     78     -65.5072      1.00000
     79     -65.4836      1.00000
     80     -65.4724      1.00000
     81     -64.9917      1.00000
     82     -64.9382      1.00000
     83     -64.8814      1.00000
     84     -64.7345      1.00000
     85     -64.6924      1.00000
     86     -64.6347      1.00000
     87     -64.5612      1.00000
     88     -64.5393      1.00000
     89     -64.4889      1.00000
     90     -64.4335      1.00000
     91     -64.3927      1.00000
     92     -64.3409      1.00000
     93     -26.3160      1.00000
     94     -25.9901      1.00000
     95     -25.2274      1.00000
     96     -24.9854      1.00000
     97     -24.9596      1.00000
     98     -24.6897      1.00000
     99     -24.6576      1.00000
    100     -24.4867      1.00000
    101     -24.3556      1.00000
    102     -24.2663      1.00000
    103     -23.9266      1.00000
    104     -23.8243      1.00000
    105     -23.7598      1.00000
    106     -23.7009      1.00000
    107     -23.5529      1.00000
    108     -23.5119      1.00000
    109     -23.4064      1.00000
    110     -23.3750      1.00000
    111     -23.3378      1.00000
    112     -23.1156      1.00000
    113     -23.0924      1.00000
    114     -22.9890      1.00000
    115     -22.9167      1.00000
    116     -22.7102      1.00000
    117     -22.6790      1.00000
    118     -22.5700      1.00000
    119     -22.5350      1.00000
    120     -22.3806      1.00000
    121     -22.3359      1.00000
    122     -22.3137      1.00000
    123     -22.3064      1.00000
    124     -22.2230      1.00000
    125     -22.1367      1.00000
    126     -22.0562      1.00000
    127     -22.0454      1.00000
    128     -22.0047      1.00000
    129     -21.9195      1.00000
    130     -21.8895      1.00000
    131     -21.8279      1.00000
    132     -21.7704      1.00000
    133     -21.7380      1.00000
    134     -21.6900      1.00000
    135     -21.6200      1.00000
    136     -21.6007      1.00000
    137     -21.5440      1.00000
    138     -21.5030      1.00000
    139     -21.4711      1.00000
    140     -21.3954      1.00000
    141     -21.3403      1.00000
    142     -21.2856      1.00000
    143     -21.2026      1.00000
    144     -21.1476      1.00000
    145     -21.0767      1.00000
    146     -21.0281      1.00000
    147     -21.0078      1.00000
    148     -20.8613      1.00000
    149     -20.8291      1.00000
    150     -20.7546      1.00000
    151     -20.5998      1.00000
    152     -20.5712      1.00000
    153     -20.4161      1.00000
    154     -20.2785      1.00000
    155     -20.2676      1.00000
    156     -19.8209      1.00000
    157     -19.6798      1.00000
    158     -19.5122      1.00000
    159     -19.2563      1.00000
    160     -19.0005      1.00000
    161     -18.8368      1.00000
    162     -18.5457      1.00000
    163     -18.4804      1.00000
    164     -18.3428      1.00000
    165     -14.4922      1.00000
    166     -13.6630      1.00000
    167     -13.2444      1.00000
    168     -12.9400      1.00000
    169     -12.3088      1.00000
    170     -12.2646      1.00000
    171     -12.1787      1.00000
    172     -12.0808      1.00000
    173     -11.8469      1.00000
    174     -11.6452      1.00000
    175     -11.4902      1.00000
    176     -11.3489      1.00000
    177     -11.2337      1.00000
    178     -11.1098      1.00000
    179     -10.9402      1.00000
    180     -10.8309      1.00000
    181     -10.6132      1.00000
    182     -10.5636      1.00000
    183     -10.4916      1.00000
    184     -10.3677      1.00000
    185     -10.3050      1.00000
    186     -10.1889      1.00000
    187     -10.0906      1.00000
    188     -10.0264      1.00000
    189      -9.9457      1.00000
    190      -9.8495      1.00000
    191      -9.7413      1.00000
    192      -9.6577      1.00000
    193      -9.5920      1.00000
    194      -9.4774      1.00000
    195      -9.4374      1.00000
    196      -9.3293      1.00000
    197      -9.2299      1.00000
    198      -9.2160      1.00000
    199      -9.1456      1.00000
    200      -9.1154      1.00000
    201      -9.0428      1.00000
    202      -8.9154      1.00000
    203      -8.8513      1.00000
    204      -8.7103      1.00000
    205      -8.6626      1.00000
    206      -8.5975      1.00000
    207      -8.5060      1.00000
    208      -8.4698      1.00000
    209      -8.4029      1.00000
    210      -8.3779      1.00000
    211      -8.3250      1.00000
    212      -8.2863      1.00000
    213      -8.2724      1.00000
    214      -8.2155      1.00000
    215      -8.1885      1.00000
    216      -8.1478      1.00000
    217      -8.0298      1.00000
    218      -8.0065      1.00000
    219      -7.9696      1.00000
    220      -7.9212      1.00000
    221      -7.8956      1.00000
    222      -7.8208      1.00000
    223      -7.6619      1.00000
    224      -7.6137      1.00000
    225      -7.5507      1.00000
    226      -7.5089      1.00000
    227      -7.4100      1.00000
    228      -7.3020      1.00000
    229      -7.2753      1.00000
    230      -7.1911      1.00000
    231      -7.1697      1.00000
    232      -7.1529      1.00000
    233      -7.1039      1.00000
    234      -7.0747      1.00000
    235      -7.0002      1.00000
    236      -6.9317      1.00000
    237      -6.9264      1.00000
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    239      -6.7980      1.00000
    240      -6.7330      1.00000
    241      -6.6873      1.00000
    242      -6.6358      1.00000
    243      -6.5940      1.00000
    244      -6.5604      1.00000
    245      -6.5551      1.00000
    246      -6.4980      1.00000
    247      -6.4824      1.00000
    248      -6.4439      1.00000
    249      -6.4402      1.00000
    250      -6.3342      1.00000
    251      -6.3133      1.00000
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    254      -6.1612      1.00000
    255      -6.1056      1.00000
    256      -6.1015      1.00000
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    386      -0.9916      1.00000
    387       0.6924      0.00000
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    389       3.3000      0.00000
    390       3.9089      0.00000
    391       4.2748      0.00000
    392       4.3547      0.00000
    393       4.8285      0.00000
    394       4.9075      0.00000
    395       4.9926      0.00000
    396       5.0797      0.00000
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    411       6.1010      0.00000
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    413       6.1989      0.00000
    414       6.2418      0.00000
    415       6.2441      0.00000
    416       6.3755      0.00000
    417       6.4166      0.00000
    418       6.4536      0.00000
    419       6.4866      0.00000
    420       6.4948      0.00000
    421       6.5731      0.00000
    422       6.6155      0.00000
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    424       6.7338      0.00000
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    447       7.5966      0.00000
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    450       7.6483      0.00000
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    452       7.6977      0.00000
    453       7.7089      0.00000
    454       7.7638      0.00000
    455       7.7827      0.00000
    456       7.8071      0.00000
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    471       8.2544      0.00000
    472       8.2704      0.00000
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    474       8.3109      0.00000
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    477       8.3993      0.00000
    478       8.4359      0.00000
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    510       9.4292      0.00000
    511       9.4694      0.00000
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    518       9.7004      0.00000
    519       9.7198      0.00000
    520       9.7800      0.00000
 Fermi energy:        -0.7647787703

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7363      1.00000
      2    -140.5113      1.00000
      3    -139.9834      1.00000
      4    -138.6764      1.00000
      5    -138.6441      1.00000
      6    -137.8189      1.00000
      7    -136.6813      1.00000
      8    -136.0891      1.00000
      9    -117.0715      1.00000
     10    -107.2726      1.00000
     11    -106.8808      1.00000
     12    -106.7362      1.00000
     13    -106.3705      1.00000
     14    -106.3525      1.00000
     15    -106.2844      1.00000
     16    -106.2501      1.00000
     17    -106.1999      1.00000
     18    -106.0790      1.00000
     19    -105.7591      1.00000
     20    -105.2101      1.00000
     21    -104.9586      1.00000
     22    -104.8019      1.00000
     23    -104.6604      1.00000
     24     -95.0277      1.00000
     25     -94.9618      1.00000
     26     -94.8519      1.00000
     27     -94.7348      1.00000
     28     -94.7302      1.00000
     29     -94.7264      1.00000
     30     -94.2270      1.00000
     31     -94.1922      1.00000
     32     -94.1788      1.00000
     33     -92.9533      1.00000
     34     -92.9266      1.00000
     35     -92.8859      1.00000
     36     -92.8418      1.00000
     37     -92.8265      1.00000
     38     -92.8121      1.00000
     39     -92.1131      1.00000
     40     -91.9968      1.00000
     41     -91.9895      1.00000
     42     -90.9081      1.00000
     43     -90.8983      1.00000
     44     -90.8850      1.00000
     45     -90.3106      1.00000
     46     -90.3018      1.00000
     47     -90.2943      1.00000
     48     -73.0165      1.00000
     49     -72.9690      1.00000
     50     -72.9061      1.00000
     51     -67.0727      1.00000
     52     -66.9816      1.00000
     53     -66.9472      1.00000
     54     -66.6315      1.00000
     55     -66.6136      1.00000
     56     -66.5851      1.00000
     57     -66.4929      1.00000
     58     -66.4611      1.00000
     59     -66.4426      1.00000
     60     -66.1558      1.00000
     61     -66.1055      1.00000
     62     -66.0990      1.00000
     63     -66.0875      1.00000
     64     -66.0669      1.00000
     65     -66.0564      1.00000
     66     -66.0341      1.00000
     67     -66.0301      1.00000
     68     -66.0156      1.00000
     69     -65.9784      1.00000
     70     -65.9529      1.00000
     71     -65.9463      1.00000
     72     -65.9375      1.00000
     73     -65.9271      1.00000
     74     -65.9021      1.00000
     75     -65.8422      1.00000
     76     -65.8160      1.00000
     77     -65.7664      1.00000
     78     -65.5072      1.00000
     79     -65.4836      1.00000
     80     -65.4724      1.00000
     81     -64.9917      1.00000
     82     -64.9382      1.00000
     83     -64.8814      1.00000
     84     -64.7345      1.00000
     85     -64.6924      1.00000
     86     -64.6347      1.00000
     87     -64.5612      1.00000
     88     -64.5393      1.00000
     89     -64.4889      1.00000
     90     -64.4335      1.00000
     91     -64.3927      1.00000
     92     -64.3409      1.00000
     93     -26.3154      1.00000
     94     -25.9901      1.00000
     95     -25.2183      1.00000
     96     -24.9764      1.00000
     97     -24.9574      1.00000
     98     -24.6894      1.00000
     99     -24.6538      1.00000
    100     -24.4660      1.00000
    101     -24.3555      1.00000
    102     -24.2661      1.00000
    103     -23.8974      1.00000
    104     -23.8132      1.00000
    105     -23.7592      1.00000
    106     -23.7005      1.00000
    107     -23.5527      1.00000
    108     -23.5103      1.00000
    109     -23.3979      1.00000
    110     -23.3748      1.00000
    111     -23.3358      1.00000
    112     -23.1155      1.00000
    113     -23.0920      1.00000
    114     -22.9884      1.00000
    115     -22.9118      1.00000
    116     -22.7065      1.00000
    117     -22.6780      1.00000
    118     -22.5576      1.00000
    119     -22.5160      1.00000
    120     -22.3799      1.00000
    121     -22.3359      1.00000
    122     -22.3136      1.00000
    123     -22.3063      1.00000
    124     -22.2221      1.00000
    125     -22.0552      1.00000
    126     -22.0530      1.00000
    127     -22.0407      1.00000
    128     -21.9994      1.00000
    129     -21.9184      1.00000
    130     -21.8833      1.00000
    131     -21.8235      1.00000
    132     -21.7680      1.00000
    133     -21.7363      1.00000
    134     -21.6760      1.00000
    135     -21.5895      1.00000
    136     -21.5414      1.00000
    137     -21.5122      1.00000
    138     -21.4968      1.00000
    139     -21.4709      1.00000
    140     -21.3935      1.00000
    141     -21.3110      1.00000
    142     -21.2025      1.00000
    143     -21.1743      1.00000
    144     -21.1472      1.00000
    145     -21.0754      1.00000
    146     -21.0281      1.00000
    147     -21.0076      1.00000
    148     -20.8613      1.00000
    149     -20.8290      1.00000
    150     -20.7546      1.00000
    151     -20.5997      1.00000
    152     -20.5712      1.00000
    153     -20.4161      1.00000
    154     -20.2784      1.00000
    155     -20.2676      1.00000
    156     -19.8207      1.00000
    157     -19.6798      1.00000
    158     -19.5121      1.00000
    159     -19.2562      1.00000
    160     -19.0005      1.00000
    161     -18.8368      1.00000
    162     -18.5456      1.00000
    163     -18.4803      1.00000
    164     -18.3428      1.00000
    165     -14.4922      1.00000
    166     -13.6602      1.00000
    167     -13.2443      1.00000
    168     -12.9399      1.00000
    169     -12.3000      1.00000
    170     -12.2645      1.00000
    171     -12.1700      1.00000
    172     -12.0746      1.00000
    173     -11.8461      1.00000
    174     -11.6442      1.00000
    175     -11.4897      1.00000
    176     -11.3486      1.00000
    177     -11.2325      1.00000
    178     -11.0948      1.00000
    179     -10.9383      1.00000
    180     -10.8219      1.00000
    181     -10.6116      1.00000
    182     -10.5620      1.00000
    183     -10.4875      1.00000
    184     -10.3660      1.00000
    185     -10.2864      1.00000
    186     -10.1862      1.00000
    187     -10.0893      1.00000
    188     -10.0218      1.00000
    189      -9.9367      1.00000
    190      -9.8220      1.00000
    191      -9.7335      1.00000
    192      -9.6542      1.00000
    193      -9.5789      1.00000
    194      -9.4726      1.00000
    195      -9.4357      1.00000
    196      -9.3263      1.00000
    197      -9.2215      1.00000
    198      -9.2036      1.00000
    199      -9.1407      1.00000
    200      -9.1090      1.00000
    201      -9.0402      1.00000
    202      -8.9102      1.00000
    203      -8.7633      1.00000
    204      -8.6594      1.00000
    205      -8.6397      1.00000
    206      -8.5694      1.00000
    207      -8.4905      1.00000
    208      -8.4599      1.00000
    209      -8.3919      1.00000
    210      -8.3730      1.00000
    211      -8.3175      1.00000
    212      -8.2702      1.00000
    213      -8.2582      1.00000
    214      -8.2029      1.00000
    215      -8.1494      1.00000
    216      -8.0899      1.00000
    217      -8.0252      1.00000
    218      -8.0001      1.00000
    219      -7.9267      1.00000
    220      -7.9163      1.00000
    221      -7.8900      1.00000
    222      -7.8184      1.00000
    223      -7.6605      1.00000
    224      -7.6127      1.00000
    225      -7.5496      1.00000
    226      -7.5066      1.00000
    227      -7.3968      1.00000
    228      -7.2988      1.00000
    229      -7.2688      1.00000
    230      -7.1848      1.00000
    231      -7.1593      1.00000
    232      -7.1466      1.00000
    233      -7.0994      1.00000
    234      -7.0410      1.00000
    235      -6.9794      1.00000
    236      -6.9280      1.00000
    237      -6.9193      1.00000
    238      -6.8305      1.00000
    239      -6.7758      1.00000
    240      -6.6865      1.00000
    241      -6.6823      1.00000
    242      -6.6288      1.00000
    243      -6.5819      1.00000
    244      -6.5502      1.00000
    245      -6.5145      1.00000
    246      -6.4836      1.00000
    247      -6.4745      1.00000
    248      -6.4378      1.00000
    249      -6.4250      1.00000
    250      -6.3321      1.00000
    251      -6.2939      1.00000
    252      -6.2656      1.00000
    253      -6.1597      1.00000
    254      -6.1530      1.00000
    255      -6.1021      1.00000
    256      -6.0398      1.00000
    257      -5.9882      1.00000
    258      -5.9781      1.00000
    259      -5.9584      1.00000
    260      -5.9233      1.00000
    261      -5.9028      1.00000
    262      -5.8806      1.00000
    263      -5.8124      1.00000
    264      -5.7998      1.00000
    265      -5.7854      1.00000
    266      -5.7334      1.00000
    267      -5.6831      1.00000
    268      -5.6701      1.00000
    269      -5.6092      1.00000
    270      -5.5931      1.00000
    271      -5.5741      1.00000
    272      -5.4912      1.00000
    273      -5.4662      1.00000
    274      -5.4455      1.00000
    275      -5.4340      1.00000
    276      -5.4101      1.00000
    277      -5.4074      1.00000
    278      -5.3511      1.00000
    279      -5.3206      1.00000
    280      -5.3043      1.00000
    281      -5.2608      1.00000
    282      -5.2381      1.00000
    283      -5.2137      1.00000
    284      -5.1895      1.00000
    285      -5.1499      1.00000
    286      -5.1428      1.00000
    287      -5.1108      1.00000
    288      -5.0888      1.00000
    289      -5.0670      1.00000
    290      -5.0478      1.00000
    291      -4.9841      1.00000
    292      -4.9578      1.00000
    293      -4.9259      1.00000
    294      -4.8899      1.00000
    295      -4.8708      1.00000
    296      -4.8536      1.00000
    297      -4.8280      1.00000
    298      -4.8131      1.00000
    299      -4.8023      1.00000
    300      -4.7886      1.00000
    301      -4.7758      1.00000
    302      -4.7623      1.00000
    303      -4.7130      1.00000
    304      -4.6937      1.00000
    305      -4.6629      1.00000
    306      -4.6528      1.00000
    307      -4.6015      1.00000
    308      -4.5857      1.00000
    309      -4.5587      1.00000
    310      -4.5394      1.00000
    311      -4.4876      1.00000
    312      -4.4525      1.00000
    313      -4.4171      1.00000
    314      -4.4114      1.00000
    315      -4.3737      1.00000
    316      -4.3312      1.00000
    317      -4.3266      1.00000
    318      -4.2787      1.00000
    319      -4.2495      1.00000
    320      -4.2411      1.00000
    321      -4.2251      1.00000
    322      -4.1999      1.00000
    323      -4.1625      1.00000
    324      -4.1451      1.00000
    325      -4.1276      1.00000
    326      -4.0936      1.00000
    327      -4.0398      1.00000
    328      -4.0186      1.00000
    329      -3.9981      1.00000
    330      -3.9829      1.00000
    331      -3.9424      1.00000
    332      -3.9299      1.00000
    333      -3.8858      1.00000
    334      -3.8516      1.00000
    335      -3.8270      1.00000
    336      -3.7932      1.00000
    337      -3.7410      1.00000
    338      -3.7088      1.00000
    339      -3.6737      1.00000
    340      -3.6591      1.00000
    341      -3.6190      1.00000
    342      -3.6049      1.00000
    343      -3.5690      1.00000
    344      -3.5531      1.00000
    345      -3.4987      1.00000
    346      -3.4706      1.00000
    347      -3.4269      1.00000
    348      -3.4210      1.00000
    349      -3.3763      1.00000
    350      -3.3397      1.00000
    351      -3.2394      1.00000
    352      -3.2254      1.00000
    353      -3.2093      1.00000
    354      -3.1832      1.00000
    355      -3.1435      1.00000
    356      -3.1275      1.00000
    357      -3.0996      1.00000
    358      -3.0220      1.00000
    359      -2.9812      1.00000
    360      -2.9415      1.00000
    361      -2.9103      1.00000
    362      -2.8464      1.00000
    363      -2.8315      1.00000
    364      -2.7905      1.00000
    365      -2.7655      1.00000
    366      -2.7460      1.00000
    367      -2.7203      1.00000
    368      -2.6921      1.00000
    369      -2.6700      1.00000
    370      -2.6400      1.00000
    371      -2.5422      1.00000
    372      -2.4805      1.00000
    373      -2.4712      1.00000
    374      -2.4484      1.00000
    375      -2.3763      1.00000
    376      -2.3004      1.00000
    377      -2.1863      1.00000
    378      -2.1229      1.00000
    379      -2.0286      1.00000
    380      -1.7718      1.00000
    381      -1.6629      1.00000
    382      -1.6048      1.00000
    383      -1.2689      1.00000
    384      -1.1265      1.00000
    385      -0.9915      1.00000
    386      -0.5301      0.00000
    387       0.6916      0.00000
    388       2.4385      0.00000
    389       3.3314      0.00000
    390       3.9154      0.00000
    391       4.3059      0.00000
    392       4.3639      0.00000
    393       4.8329      0.00000
    394       4.9183      0.00000
    395       4.9989      0.00000
    396       5.1007      0.00000
    397       5.1195      0.00000
    398       5.2810      0.00000
    399       5.3785      0.00000
    400       5.4664      0.00000
    401       5.4722      0.00000
    402       5.5925      0.00000
    403       5.6682      0.00000
    404       5.7327      0.00000
    405       5.8113      0.00000
    406       5.8434      0.00000
    407       5.9126      0.00000
    408       5.9654      0.00000
    409       5.9752      0.00000
    410       6.0054      0.00000
    411       6.1030      0.00000
    412       6.1568      0.00000
    413       6.2033      0.00000
    414       6.2462      0.00000
    415       6.2613      0.00000
    416       6.3791      0.00000
    417       6.4276      0.00000
    418       6.4623      0.00000
    419       6.4963      0.00000
    420       6.5029      0.00000
    421       6.5832      0.00000
    422       6.6417      0.00000
    423       6.7269      0.00000
    424       6.7389      0.00000
    425       6.7900      0.00000
    426       6.8077      0.00000
    427       6.8609      0.00000
    428       6.9068      0.00000
    429       6.9203      0.00000
    430       6.9718      0.00000
    431       6.9873      0.00000
    432       7.0575      0.00000
    433       7.0730      0.00000
    434       7.0921      0.00000
    435       7.1383      0.00000
    436       7.1852      0.00000
    437       7.2639      0.00000
    438       7.2874      0.00000
    439       7.3021      0.00000
    440       7.3596      0.00000
    441       7.3776      0.00000
    442       7.4100      0.00000
    443       7.4294      0.00000
    444       7.4597      0.00000
    445       7.5330      0.00000
    446       7.5743      0.00000
    447       7.5992      0.00000
    448       7.6016      0.00000
    449       7.6372      0.00000
    450       7.6528      0.00000
    451       7.6556      0.00000
    452       7.7000      0.00000
    453       7.7120      0.00000
    454       7.7696      0.00000
    455       7.7861      0.00000
    456       7.8103      0.00000
    457       7.8152      0.00000
    458       7.8689      0.00000
    459       7.9093      0.00000
    460       7.9404      0.00000
    461       7.9890      0.00000
    462       8.0086      0.00000
    463       8.0305      0.00000
    464       8.0652      0.00000
    465       8.0709      0.00000
    466       8.1103      0.00000
    467       8.1266      0.00000
    468       8.1374      0.00000
    469       8.1636      0.00000
    470       8.2167      0.00000
    471       8.2574      0.00000
    472       8.2806      0.00000
    473       8.3131      0.00000
    474       8.3209      0.00000
    475       8.3483      0.00000
    476       8.3556      0.00000
    477       8.4125      0.00000
    478       8.4430      0.00000
    479       8.4543      0.00000
    480       8.4910      0.00000
    481       8.5223      0.00000
    482       8.5536      0.00000
    483       8.5690      0.00000
    484       8.6246      0.00000
    485       8.6398      0.00000
    486       8.6491      0.00000
    487       8.6871      0.00000
    488       8.7129      0.00000
    489       8.7339      0.00000
    490       8.7523      0.00000
    491       8.7915      0.00000
    492       8.8250      0.00000
    493       8.8618      0.00000
    494       8.8714      0.00000
    495       8.9318      0.00000
    496       9.0022      0.00000
    497       9.0122      0.00000
    498       9.0564      0.00000
    499       9.0741      0.00000
    500       9.1201      0.00000
    501       9.1662      0.00000
    502       9.1797      0.00000
    503       9.2340      0.00000
    504       9.2430      0.00000
    505       9.2764      0.00000
    506       9.3120      0.00000
    507       9.3496      0.00000
    508       9.3854      0.00000
    509       9.4072      0.00000
    510       9.4323      0.00000
    511       9.4735      0.00000
    512       9.4829      0.00000
    513       9.5028      0.00000
    514       9.5499      0.00000
    515       9.5806      0.00000
    516       9.6327      0.00000
    517       9.6903      0.00000
    518       9.7035      0.00000
    519       9.7228      0.00000
    520       9.7818      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
-79.599  16.953 -16.826   0.059   0.034   0.009   0.051   0.029
 16.953   3.725  -6.534  -0.006  -0.008   0.006  -0.005  -0.007
-16.826  -6.534  15.603   0.010   0.011  -0.018   0.006   0.009
  0.059  -0.006   0.010 -75.942  -0.525  -0.214 -66.168  -0.439
  0.034  -0.008   0.011  -0.525 -76.344  -0.001  -0.439 -66.504
  0.009   0.006  -0.018  -0.214  -0.001 -76.303  -0.180  -0.001
  0.051  -0.005   0.006 -66.168  -0.439  -0.180 -57.704  -0.368
  0.029  -0.007   0.009  -0.439 -66.504  -0.001  -0.368 -57.985
  0.011   0.006  -0.021  -0.180  -0.001 -66.473  -0.152  -0.001
  0.022  -0.011   0.013   6.810  -0.299  -0.115   3.514  -0.271
  0.023   0.000   0.012  -0.299   6.574  -0.000  -0.271   3.299
 -0.002  -0.002  -0.029  -0.115  -0.000   6.628  -0.104   0.002
 -0.229   0.050  -0.045   0.024   0.005   0.046   0.021   0.002
 -0.559   0.129  -0.128   0.017   0.039   0.005   0.014   0.036
 -0.135   0.037  -0.047  -0.030   0.022  -0.016  -0.025   0.021
 -0.002   0.001  -0.013   0.005   0.017   0.036   0.002   0.015
 -0.193   0.039  -0.022  -0.045   0.009   0.021  -0.040   0.006
  0.225  -0.029  -0.016  -0.025  -0.015  -0.037  -0.022  -0.011
  0.563  -0.078  -0.056  -0.019  -0.018  -0.015  -0.016  -0.017
  0.141  -0.024  -0.012   0.027  -0.000  -0.007   0.023  -0.003
 -0.006  -0.003   0.024  -0.015  -0.019  -0.052  -0.011  -0.016
  0.190  -0.020  -0.023   0.028  -0.016   0.019   0.025  -0.013
 -0.204  -0.009  -0.041   0.013   0.022   0.023   0.013   0.021
 -0.524  -0.026  -0.088   0.019  -0.006   0.022   0.018  -0.009
 -0.138  -0.006  -0.018  -0.021  -0.017   0.030  -0.018  -0.017
  0.010   0.010  -0.005   0.022   0.010   0.058   0.021   0.010
 -0.172  -0.013  -0.036  -0.008   0.020  -0.055  -0.003   0.018
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.004   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.019  -0.030  -0.016  -0.017  -0.029
  0.012   0.000  -0.038   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.034  -0.016  -0.024   0.008  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.006   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.022   0.012   0.013
  0.004   0.004  -0.001   0.040  -0.052   0.024   0.032  -0.044
  0.007   0.011  -0.009   0.065   0.199   0.090   0.056   0.167
 -0.004  -0.006   0.009   0.148   0.288   0.076   0.123   0.235
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.062   0.003
  0.014   0.013  -0.003   0.076   0.130  -0.014   0.066   0.111
 -0.002   0.007  -0.004  -0.216  -0.011  -0.149  -0.176  -0.012
 -0.013  -0.018  -0.002  -0.105  -0.087   0.151  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.501  16.707 -16.653   0.062   0.013   0.067   0.055   0.012
 16.707   3.725  -6.593  -0.007   0.001  -0.019  -0.005   0.001
-16.653  -6.593  15.520   0.014   0.000   0.025   0.009  -0.002
  0.062  -0.007   0.014 -75.294   0.034   0.011 -65.618   0.037
  0.013   0.001   0.000   0.034 -75.249   0.011   0.037 -65.571
  0.067  -0.019   0.025   0.011   0.011 -75.319   0.012   0.006
  0.055  -0.005   0.009 -65.618   0.037   0.012 -57.237   0.037
  0.012   0.001  -0.002   0.037 -65.571   0.006   0.037 -57.192
  0.058  -0.019   0.015   0.012   0.006 -65.627   0.012   0.003
  0.026  -0.012   0.006   7.277  -0.066  -0.026   3.917  -0.072
  0.001  -0.005  -0.003  -0.066   7.218   0.028  -0.072   3.852
  0.069   0.011  -0.023  -0.026   0.028   7.163  -0.028   0.032
  0.021   0.008  -0.005   0.036  -0.017   0.038   0.029  -0.015
  0.062   0.020  -0.016   0.011   0.058  -0.017   0.009   0.051
  0.043  -0.003   0.002  -0.017   0.042  -0.052  -0.015   0.037
  0.010  -0.017   0.015  -0.017   0.037  -0.026  -0.015   0.029
 -0.003   0.026  -0.026  -0.048  -0.018   0.090  -0.043  -0.014
  0.015  -0.010  -0.073  -0.041   0.012  -0.028  -0.037   0.010
  0.038  -0.029  -0.207  -0.010  -0.038   0.012  -0.007  -0.034
 -0.018  -0.005  -0.050   0.012  -0.024   0.038   0.010  -0.021
 -0.032   0.008   0.039   0.012  -0.046   0.025   0.010  -0.040
  0.050  -0.018  -0.086   0.031   0.017  -0.071   0.027   0.014
 -0.045  -0.014   0.042   0.040  -0.010   0.013   0.039  -0.008
 -0.115  -0.036   0.102   0.007   0.021  -0.010   0.006   0.015
 -0.003  -0.003   0.027  -0.002   0.010  -0.028  -0.001   0.006
  0.046   0.019  -0.007  -0.010   0.045  -0.026  -0.008   0.045
 -0.089  -0.030   0.039  -0.012  -0.016   0.053  -0.007  -0.016
 -0.002  -0.000   0.005  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.015   0.030   0.075  -0.027   0.024   0.056
  0.003  -0.001  -0.009   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.016   0.020  -0.021   0.063   0.021  -0.019
 -0.009   0.002   0.024   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.003  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.003   0.011  -0.129  -0.242   0.138  -0.111  -0.218
 -0.007   0.001  -0.006  -0.201  -0.171  -0.184  -0.179  -0.156
 -0.019   0.001  -0.006  -0.110   0.084  -0.199  -0.095   0.076
  0.016   0.003   0.008  -0.184  -0.227   0.064  -0.165  -0.199
  0.010  -0.010  -0.000   0.077   0.150   0.294   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.962   0.003   0.006  -0.052  -0.141  -0.008   0.057   0.148   0.001  -0.002  -0.003  -0.059  -0.165  -0.032   0.072
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000   0.000  -0.000   0.000   0.002   0.001   0.000
  0.002   0.006  -0.001   3.303   0.948   0.264  -1.395  -1.014  -0.281   0.039   0.025   0.007  -0.057  -0.041   0.015  -0.035
 -0.001  -0.052  -0.000   0.948   4.096  -0.065  -1.014  -2.241   0.069   0.025   0.061  -0.002  -0.079   0.018   0.050  -0.110
  0.003  -0.141  -0.001   0.264  -0.065   3.766  -0.281   0.070  -1.884   0.007  -0.002   0.052   0.047   0.093   0.001   0.029
 -0.002  -0.008   0.001  -1.395  -1.014  -0.281   1.493   1.085   0.299  -0.038  -0.027  -0.007   0.062   0.045  -0.017   0.039
  0.001   0.057   0.000  -1.014  -2.241   0.070   1.085   2.397  -0.074  -0.027  -0.062   0.002   0.086  -0.020  -0.056   0.120
 -0.003   0.148   0.001  -0.281   0.069  -1.884   0.299  -0.074   2.010  -0.007   0.002  -0.052  -0.052  -0.100   0.001  -0.030
 -0.000   0.001  -0.000   0.039   0.025   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002   0.000   0.025   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.052   0.000  -0.000   0.001   0.001   0.002  -0.001  -0.000
 -0.001  -0.059   0.000  -0.057  -0.079   0.047   0.062   0.086  -0.052  -0.002  -0.003   0.001   2.012  -0.068  -0.048  -0.049
 -0.002  -0.165   0.002  -0.041   0.018   0.093   0.045  -0.020  -0.100  -0.001   0.001   0.002  -0.068   1.800  -0.166  -0.181
 -0.001  -0.032   0.001   0.015   0.050   0.001  -0.017  -0.056   0.001   0.001   0.003  -0.001  -0.048  -0.166   1.907  -0.140
  0.000   0.072   0.000  -0.035  -0.110   0.029   0.039   0.120  -0.030  -0.002  -0.003  -0.000  -0.049  -0.181  -0.140   1.870
 -0.001  -0.115   0.000  -0.085   0.021   0.055   0.093  -0.022  -0.063  -0.003   0.000   0.004   0.046   0.172   0.136   0.162
 -0.001   0.028   0.000   0.051   0.061   0.011  -0.056  -0.066  -0.012   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.100   0.000  -0.001  -0.057   0.053   0.002   0.062  -0.058   0.000  -0.002   0.002   0.010  -0.024   0.017   0.018
 -0.000   0.034   0.000  -0.032  -0.091   0.072   0.035   0.099  -0.078  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.010  -0.000   0.055   0.054   0.089  -0.060  -0.058  -0.097   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.018   0.048  -0.119  -0.019  -0.052   0.130   0.000   0.001  -0.003  -0.006  -0.014  -0.013  -0.019
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.007   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.004   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.001  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.016   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.007  -0.025   0.000  -0.006   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.022  -0.038  -0.047   0.024   0.032   0.039  -0.001  -0.001  -0.001  -0.000  -0.005  -0.003  -0.005
 -0.001   0.020   0.000  -0.070  -0.125  -0.006   0.067   0.115   0.005  -0.002  -0.003  -0.000   0.003   0.006   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.006  -0.020  -0.006   0.003   0.017   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.015   0.001   0.011   0.014  -0.002  -0.000  -0.000   0.000  -0.001  -0.002  -0.003   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.043  -0.045  -0.035  -0.040   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.027  -0.044  -0.016  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.020  -0.001   0.003  -0.033   0.091  -0.003   0.037  -0.101   0.000  -0.001   0.003  -0.016  -0.066  -0.056  -0.069
  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   0.003   0.000   0.011  -0.004   0.024  -0.003   0.010  -0.023   0.002   0.001   0.001   0.005  -0.019  -0.009  -0.027
 -0.001  -0.033   0.000  -0.004   0.042  -0.070   0.010  -0.033   0.078   0.001   0.003  -0.002   0.011   0.074   0.058   0.074
  0.002   0.091   0.000   0.024  -0.070   0.179  -0.024   0.078  -0.187   0.001  -0.002   0.007  -0.050  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.003   0.010  -0.024  -0.007  -0.018   0.023  -0.000  -0.000  -0.001  -0.006   0.021   0.010   0.029
  0.001   0.037  -0.000   0.010  -0.033   0.078  -0.018   0.022  -0.087  -0.000  -0.002   0.003  -0.011  -0.079  -0.063  -0.080
 -0.003  -0.101   0.000  -0.023   0.078  -0.187   0.023  -0.087   0.196  -0.001   0.003  -0.007   0.054   0.192   0.156   0.186
  0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.002
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.005   0.011  -0.050  -0.006  -0.011   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.066   0.001  -0.019   0.074  -0.177   0.021  -0.079   0.192  -0.001   0.003  -0.006   0.058   0.209   0.156   0.182
 -0.000  -0.056   0.000  -0.009   0.058  -0.144   0.010  -0.063   0.156  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.027   0.074  -0.172   0.029  -0.080   0.186  -0.001   0.002  -0.006   0.050   0.182   0.139   0.164
  0.000   0.072  -0.000   0.020  -0.072   0.174  -0.022   0.078  -0.189   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.011  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.003   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.022
 -0.000   0.009  -0.000   0.003  -0.008   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.028
 -0.000  -0.009   0.000  -0.002   0.009  -0.022   0.003  -0.009   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.001   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000   0.000  -0.002  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0081: real time      0.0081
    FORNL :  cpu time      0.3047: real time      0.3056
    STRESS:  cpu time      3.0449: real time      3.0530
    FORCOR:  cpu time      0.4061: real time      0.4073
    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  1009.39536  1009.39536  1009.39536
  Ewald     164.82853 -1265.73027 -4590.49024 -1691.74264   -84.73059 -3639.63894
  Hartree 23054.12945 21970.38935 18954.23423 -1602.68818  -226.92545 -3322.98506
  E(xc)   -4576.38317 -4575.59887 -4575.00913     0.06360    -0.30017    -0.22455
  Local  -38614.63897-36125.87438-29770.26296  3302.71213   332.24435  6954.96964
  n-local   469.73644   447.55437   442.59056    -1.56724     7.36870     0.38858
  augment  3751.76873  3758.88155  3754.52455    -2.34070    -7.63344     0.53230
  Kinetic 14741.58850 14781.36412 14774.94274    -4.46705   -20.05642     6.90134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.42488     0.38125    -0.07489    -0.03007    -0.03303    -0.05670
  in kB       0.30018     0.26936    -0.05291    -0.02125    -0.02333    -0.04006
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.73
      direct lattice vectors                 reciprocal lattice vectors
    13.934402825  0.059111221  0.103596347     0.071590487  0.042102709 -0.000573660
    -6.910498613 11.749964631 -0.035952827    -0.000359838  0.084894886 -0.000039643
     0.106655245  0.006904141 13.816874256    -0.000537708 -0.000094774  0.072379468

  length of vectors
    13.934913291 13.631505879 13.817287622     0.083055193  0.084895658  0.072381527


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.479E+02 -.109E+02   0.207E+03 0.501E+02 0.115E+02   -.865E+01 -.214E+01 -.472E+00
   0.211E+03 -.388E+02 0.294E+03   -.210E+03 0.438E+02 -.288E+03   -.175E+01 -.500E+01 -.631E+01
   -.250E+02 -.315E+03 -.224E+03   0.264E+02 0.324E+03 0.230E+03   -.136E+01 -.869E+01 -.673E+01
   -.563E+03 0.385E+02 0.494E+03   0.579E+03 -.413E+02 -.511E+03   -.164E+02 0.281E+01 0.177E+02
   0.152E+03 0.245E+03 -.189E+03   -.152E+03 -.245E+03 0.189E+03   -.456E+00 0.134E-01 0.885E+00
   -.925E+01 -.304E+03 -.256E+03   0.642E+01 0.304E+03 0.257E+03   0.284E+01 0.654E+00 -.118E+01
   0.262E+03 0.840E+02 -.158E+03   -.253E+03 -.931E+02 0.154E+03   -.896E+01 0.918E+01 0.357E+01
   0.668E+02 0.246E+03 0.423E+03   -.763E+02 -.241E+03 -.416E+03   0.951E+01 -.563E+01 -.673E+01
   -.407E+02 0.346E+03 0.258E+03   0.404E+02 -.346E+03 -.256E+03   0.306E+00 -.746E+00 -.177E+01
   -.213E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.430E+00 0.842E+01 0.172E+01
   -.338E+02 0.298E+03 0.256E+03   0.422E+02 -.302E+03 -.253E+03   -.837E+01 0.408E+01 -.323E+01
   -.295E+03 0.431E+02 -.276E+03   0.293E+03 -.466E+02 0.268E+03   0.120E+01 0.343E+01 0.796E+01
   -.454E+02 -.262E+03 -.162E+03   0.416E+02 0.259E+03 0.165E+03   0.387E+01 0.366E+01 -.352E+01
   -.175E+02 0.208E+03 0.216E+03   0.140E+02 -.208E+03 -.214E+03   0.354E+01 -.150E+00 -.158E+01
   -.177E+03 -.283E+03 0.217E+03   0.177E+03 0.280E+03 -.220E+03   -.333E+00 0.345E+01 0.304E+01
   0.563E+02 0.225E+03 0.334E+03   -.549E+02 -.229E+03 -.333E+03   -.138E+01 0.348E+01 -.315E+00
   -.220E+03 0.119E+03 -.222E+03   0.219E+03 -.118E+03 0.228E+03   0.128E+01 -.708E+00 -.607E+01
   -.143E+03 -.710E+02 -.278E+03   0.144E+03 0.704E+02 0.273E+03   -.587E+00 0.628E+00 0.471E+01
   0.357E+03 -.489E+02 0.222E+03   -.360E+03 0.530E+02 -.211E+03   0.260E+01 -.403E+01 -.112E+02
   0.197E+03 -.773E+01 0.161E+03   -.196E+03 0.127E+02 -.164E+03   -.783E+00 -.501E+01 0.325E+01
   0.309E+02 -.295E+03 -.218E+03   -.421E+02 0.295E+03 0.223E+03   0.111E+02 0.301E-01 -.506E+01
   0.196E+03 0.182E+03 -.166E+03   -.199E+03 -.174E+03 0.170E+03   0.236E+01 -.823E+01 -.351E+01
   0.827E-01 -.267E+03 -.292E+03   0.477E+00 0.266E+03 0.289E+03   -.559E+00 0.115E+01 0.346E+01
   0.130E+03 0.166E+02 -.755E+02   -.130E+03 -.117E+02 0.750E+02   -.117E+00 -.518E+01 0.535E+00
   0.111E+03 0.519E+02 -.107E+03   -.110E+03 -.553E+02 0.104E+03   -.117E+01 0.364E+01 0.309E+01
   -.120E+03 -.819E+02 -.103E+03   0.121E+03 0.883E+02 0.104E+03   -.667E+00 -.681E+01 -.125E+01
   0.868E+02 -.862E+02 0.105E+03   -.877E+02 0.859E+02 -.102E+03   0.942E+00 0.330E+00 -.311E+01
   0.882E+02 -.743E+02 0.120E+03   -.876E+02 0.753E+02 -.125E+03   -.624E+00 -.113E+01 0.510E+01
   -.631E+02 0.765E+02 -.161E+03   0.647E+02 -.756E+02 0.160E+03   -.167E+01 -.997E+00 0.157E+01
   -.103E+03 0.721E+02 -.111E+03   0.104E+03 -.699E+02 0.110E+03   -.148E+00 -.241E+01 0.114E+01
   -.657E+02 0.888E+02 -.110E+03   0.656E+02 -.898E+02 0.108E+03   0.190E+00 0.962E+00 0.209E+01
   0.119E+03 0.201E+03 0.742E+02   -.121E+03 -.196E+03 -.767E+02   0.157E+01 -.506E+01 0.256E+01
   -.115E+02 -.560E+02 -.244E+02   0.697E+01 0.556E+02 0.294E+02   0.488E+01 0.459E+00 -.499E+01
   -.149E+03 -.326E+02 0.800E+02   0.154E+03 0.306E+02 -.792E+02   -.521E+01 0.206E+01 -.835E+00
   -.113E+03 -.484E+02 0.909E+02   0.114E+03 0.499E+02 -.915E+02   -.708E+00 -.155E+01 0.591E+00
   0.572E+02 -.812E+02 0.117E+03   -.566E+02 0.757E+02 -.123E+03   -.741E+00 0.580E+01 0.573E+01
   0.948E+02 0.453E+02 -.213E+02   -.928E+02 -.461E+02 0.251E+02   -.217E+01 0.736E+00 -.395E+01
   -.103E+03 0.191E+03 -.119E+03   0.137E+03 -.192E+03 0.121E+03   -.344E+02 0.106E+01 -.211E+01
   -.176E+03 0.210E+03 -.115E+03   0.193E+03 -.226E+03 0.112E+03   -.164E+02 0.166E+02 0.316E+01
   0.780E+02 -.133E+03 -.292E+03   -.581E+02 0.141E+03 0.317E+03   -.199E+02 -.758E+01 -.251E+02
   -.827E+02 -.152E+03 0.327E+03   0.104E+03 0.146E+03 -.349E+03   -.211E+02 0.605E+01 0.226E+02
   0.262E+03 0.269E+02 0.509E+03   -.256E+03 -.804E-01 -.547E+03   -.537E+01 -.269E+02 0.375E+02
   0.564E+02 -.146E+03 -.383E+03   -.359E+02 0.154E+03 0.411E+03   -.206E+02 -.827E+01 -.285E+02
   -.137E+03 -.109E+03 0.307E+03   0.166E+03 0.891E+02 -.322E+03   -.295E+02 0.195E+02 0.148E+02
   -.130E+03 -.230E+03 -.254E+03   0.143E+03 0.247E+03 0.262E+03   -.131E+02 -.172E+02 -.858E+01
   0.167E+03 -.203E+03 0.140E+03   -.184E+03 0.219E+03 -.139E+03   0.171E+02 -.161E+02 -.913E+00
   0.148E+03 -.232E+03 0.573E+02   -.159E+03 0.250E+03 -.475E+02   0.115E+02 -.181E+02 -.974E+01
   -.243E+03 -.425E+02 -.206E+03   0.250E+03 0.321E+02 0.215E+03   -.773E+01 0.104E+02 -.914E+01
   -.609E+02 -.154E+03 0.350E+03   0.828E+02 0.144E+03 -.374E+03   -.219E+02 0.970E+01 0.241E+02
   0.113E+03 0.104E+03 -.389E+03   -.128E+03 -.898E+02 0.419E+03   0.149E+02 -.139E+02 -.300E+02
   0.404E+02 0.125E+03 0.184E+03   -.707E+02 -.137E+03 -.198E+03   0.302E+02 0.120E+02 0.146E+02
   0.751E+02 0.136E+03 -.379E+03   -.973E+02 -.129E+03 0.406E+03   0.223E+02 -.630E+01 -.272E+02
   -.196E+03 0.179E+03 0.316E+03   0.193E+03 -.195E+03 -.339E+03   0.385E+01 0.159E+02 0.234E+02
   0.887E+02 0.137E+03 -.299E+03   -.111E+03 -.128E+03 0.317E+03   0.228E+02 -.886E+01 -.186E+02
   -.577E+02 0.172E+03 0.334E+03   0.379E+02 -.185E+03 -.359E+03   0.199E+02 0.128E+02 0.251E+02
   0.357E+02 -.264E+03 0.367E+02   -.490E+02 0.273E+03 -.355E+02   0.133E+02 -.835E+01 -.124E+01
   -.940E+02 -.198E+03 -.165E+03   0.932E+02 0.204E+03 0.178E+03   0.793E+00 -.608E+01 -.125E+02
   0.419E+03 -.522E+02 0.203E+03   -.449E+03 0.380E+02 -.213E+03   0.307E+02 0.142E+02 0.999E+01
   -.111E+03 0.367E+03 -.470E+02   0.137E+03 -.386E+03 0.623E+02   -.258E+02 0.190E+02 -.154E+02
   -.464E+03 -.261E+03 -.113E+03   0.461E+03 0.294E+03 0.140E+03   0.307E+01 -.326E+02 -.271E+02
   0.351E+03 0.765E+02 0.143E+03   -.375E+03 -.104E+03 -.148E+03   0.243E+02 0.271E+02 0.543E+01
   -.190E+03 0.311E+03 0.831E+02   0.224E+03 -.325E+03 -.856E+02   -.339E+02 0.134E+02 0.258E+01
   0.418E+03 0.395E+02 -.132E+03   -.440E+03 -.417E+02 0.145E+03   0.225E+02 0.223E+01 -.131E+02
   0.609E+01 0.374E+03 -.125E+03   0.106E+02 -.389E+03 0.150E+03   -.167E+02 0.150E+02 -.255E+02
   0.758E+02 -.364E+03 0.485E+02   -.986E+02 0.378E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.889E+02 -.125E+02   0.422E+03 -.740E+02 -.124E+01   -.259E+02 -.150E+02 0.137E+02
   0.143E+03 -.335E+03 -.232E+00   -.174E+03 0.350E+03 -.855E+01   0.310E+02 -.146E+02 0.880E+01
   0.759E+02 -.376E+03 0.102E+03   -.102E+03 0.393E+03 -.123E+03   0.257E+02 -.175E+02 0.218E+02
   -.317E+03 -.905E+02 -.209E+03   0.336E+03 0.121E+03 0.219E+03   -.189E+02 -.309E+02 -.984E+01
   -.220E+03 -.128E+03 -.161E+03   0.232E+03 0.150E+03 0.156E+03   -.124E+02 -.223E+02 0.420E+01
   0.284E+03 0.397E+03 -.192E+03   -.287E+03 -.432E+03 0.203E+03   0.354E+01 0.350E+02 -.113E+02
   0.618E+02 0.216E+03 0.112E+03   -.605E+02 -.221E+03 -.119E+03   -.134E+01 0.561E+01 0.773E+01
   0.622E+02 0.115E+03 0.238E+03   -.817E+02 -.104E+03 -.241E+03   0.196E+02 -.116E+02 0.370E+01
   -.977E+02 -.229E+03 -.429E+03   0.107E+03 0.237E+03 0.453E+03   -.955E+01 -.775E+01 -.241E+02
   -.553E+02 -.344E+03 -.326E+03   0.579E+02 0.359E+03 0.340E+03   -.260E+01 -.151E+02 -.135E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.906E+01 0.297E+03 0.277E+03   -.322E+02 -.316E+03 -.297E+03   0.232E+02 0.196E+02 0.198E+02
   0.911E+01 0.846E+02 0.126E+03   0.226E+00 -.124E+03 -.128E+03   -.936E+01 0.400E+02 0.210E+01
   0.238E+02 0.222E+03 -.394E+03   -.317E+02 -.220E+03 0.427E+03   0.798E+01 -.171E+01 -.323E+02
   0.471E+02 0.320E+03 0.384E+03   -.507E+02 -.334E+03 -.402E+03   0.359E+01 0.132E+02 0.180E+02
   0.235E+03 -.585E+01 -.255E+03   -.242E+03 -.166E+02 0.284E+03   0.671E+01 0.225E+02 -.288E+02
   -.165E+03 -.121E+03 0.314E+03   0.187E+03 0.993E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.384E+03   0.170E+03 0.162E+03 -.415E+03   -.207E+02 0.894E+01 0.308E+02
   -.152E+02 -.905E+02 -.401E+03   0.370E+02 0.874E+02 0.428E+03   -.218E+02 0.315E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.947E+01 0.113E+02 0.257E+02
   0.210E+03 -.173E+02 0.297E+03   -.206E+03 0.390E+02 -.314E+03   -.390E+01 -.218E+02 0.166E+02
   -.129E+03 0.319E+02 -.403E+03   0.124E+03 -.515E+02 0.426E+03   0.542E+01 0.197E+02 -.235E+02
   0.224E+03 -.415E+02 0.248E+03   -.223E+03 0.694E+02 -.253E+03   -.158E+01 -.280E+02 0.538E+01
   0.197E+03 0.836E+02 0.296E+03   -.196E+03 -.712E+02 -.308E+03   -.179E+01 -.125E+02 0.124E+02
   -.202E+03 0.399E+02 -.301E+03   0.197E+03 -.659E+02 0.316E+03   0.534E+01 0.260E+02 -.145E+02
   -.288E+03 0.340E+02 -.276E+03   0.293E+03 -.594E+02 0.285E+03   -.445E+01 0.255E+02 -.874E+01
   0.119E+03 -.405E+03 -.159E+02   -.122E+03 0.427E+03 0.195E+02   0.256E+01 -.222E+02 -.362E+01
   0.224E+03 -.440E+03 0.452E+02   -.233E+03 0.463E+03 -.480E+02   0.826E+01 -.235E+02 0.283E+01
   0.103E+03 0.150E+03 -.653E+02   -.101E+03 -.153E+03 0.427E+02   -.198E+01 0.245E+01 0.227E+02
   -.870E+02 -.202E+03 -.196E+03   0.784E+02 0.222E+03 0.170E+03   0.858E+01 -.208E+02 0.260E+02
   0.735E+02 0.784E+02 -.538E+02   -.682E+02 -.675E+02 0.278E+02   -.529E+01 -.109E+02 0.261E+02
   0.296E+03 0.287E+03 0.995E+02   -.313E+03 -.297E+03 -.111E+03   0.170E+02 0.948E+01 0.117E+02
   -.323E+03 -.676E+02 -.357E+02   0.345E+03 0.790E+02 0.127E+02   -.213E+02 -.115E+02 0.231E+02
   -.358E+03 -.128E+03 -.237E+02   0.377E+03 0.144E+03 -.319E-01   -.183E+02 -.159E+02 0.238E+02
   -.163E+02 -.257E+03 -.839E+02   0.156E+02 0.276E+03 0.618E+02   0.699E+00 -.188E+02 0.221E+02
   0.311E+03 0.741E+02 0.327E+02   -.326E+03 -.863E+02 -.646E+01   0.150E+02 0.122E+02 -.263E+02
   -.181E+02 0.234E+03 -.317E+02   0.221E+02 -.228E+03 0.538E+02   -.404E+01 -.621E+01 -.221E+02
   0.305E+03 0.107E+03 0.172E+03   -.322E+03 -.122E+03 -.167E+03   0.170E+02 0.146E+02 -.502E+01
   0.301E+03 0.469E+01 0.445E+02   -.330E+03 -.147E+02 -.479E+02   0.290E+02 0.100E+02 0.342E+01
   -.240E+03 0.453E+03 -.754E+02   0.249E+03 -.476E+03 0.837E+02   -.915E+01 0.234E+02 -.830E+01
   -.638E+02 0.450E+03 0.342E+02   0.676E+02 -.476E+03 -.292E+02   -.390E+01 0.265E+02 -.492E+01
   -.180E+03 -.261E+03 0.106E+02   0.198E+03 0.274E+03 0.174E+02   -.184E+02 -.131E+02 -.282E+02
   -.180E+03 -.241E+03 0.551E+02   0.182E+03 0.255E+03 -.320E+02   -.119E+01 -.138E+02 -.232E+02
   -.438E+02 -.997E+02 0.583E+02   0.392E+02 0.881E+02 -.393E+02   0.465E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.863E+01 0.731E+01 0.424E+02   0.153E-11 -.568E-12 -.369E-12   0.880E+01 -.720E+01 -.422E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05335      7.24464      7.98186         0.032898      0.097142      0.089613
     -1.22597      2.71998     12.19624        -0.012391      0.011249      0.025333
     -1.59107      2.77455      1.44008         0.007202     -0.004005      0.010038
      3.20136     10.20196      5.68475         0.015553      0.005226     -0.003548
      4.01791      3.78619      6.27083         0.002514      0.015336     -0.000303
     -1.33927     10.57631     10.71057         0.014747     -0.008100     -0.031304
      5.21993      9.27746      1.66955        -0.006581      0.014274      0.029777
      8.37970      1.35847      2.98958        -0.001485     -0.008663     -0.005380
      8.67094      9.03884     12.59324        -0.000173      0.000906      0.004984
     -3.77124     11.62695     12.57410         0.006824     -0.006788     -0.000360
      5.59763      8.99908     12.37498         0.018788     -0.008232     -0.018855
      8.37045      9.19783      1.75720        -0.007978      0.008881      0.028847
      1.44271      2.74818      1.70066         0.010243      0.001848      0.010347
     -1.33669      5.10497      7.51457         0.016504     -0.010042     -0.005375
      9.85617      4.08152      3.20872        -0.014330     -0.003612      0.004896
      5.42998      1.41840      2.94929         0.013973      0.013706      0.002838
      1.68994      5.29415     10.76549         0.003395      0.024744     -0.004507
      8.60580      1.25697      5.88349        -0.003339     -0.003356      0.002328
     -1.54376     10.53459      7.69908        -0.002016     -0.006537     -0.008194
      5.35262      6.79365      3.36476        -0.006180     -0.001112      0.005408
      1.77216     10.63242     10.85685         0.014369     -0.006214     -0.009483
     -2.79312      7.90191     10.64868        -0.007516      0.002027      0.000417
      8.62603      6.30162      6.38480        -0.000428     -0.004440     -0.005279
     -1.37473      5.22417     10.73729         0.004851     -0.009059     -0.020565
      5.66636      1.34161      6.15498         0.047793      0.034166     -0.016660
      5.59670      6.50823      6.54159         0.021788     -0.071129     -0.021419
     -2.92275      7.69936      7.49417         0.000851      0.032565     -0.013611
      3.78714      4.01087      3.18861        -0.012026     -0.046373     -0.012098
      3.11347      8.00670     10.97492        -0.016734     -0.001970      0.002638
     10.31320      3.84680      6.24213         0.013963     -0.032369      0.029415
      2.99123      0.08575      1.87368         0.039221     -0.019841     -0.010817
      1.69596      4.99420      7.47985         0.007465      0.011576     -0.018404
      1.64713     10.37809      7.67236         0.172166      0.041946      0.159136
      1.79909      2.65788     12.28896        -0.020823      0.009087     -0.014909
      8.33082      6.57414      3.20850         0.016410     -0.043752     -0.002119
     11.13944      0.06942     12.18210        -0.058005      0.059640     -0.007216
     10.83740      0.22554      1.37838        -0.041438     -0.006507      0.006701
     12.04422      1.15344      1.44901         0.021945      0.023361     -0.010006
     -1.42890      8.95429     10.55793        -0.000279     -0.006966      0.001351
      0.03635      5.37694     11.29407        -0.010440     -0.002859      0.004271
     -1.88457      6.66642      6.97518         0.013020     -0.013508     -0.004096
      2.21194      6.19136      6.69743        -0.009179      0.000130     -0.028681
      7.09025      1.48635      6.72025        -0.014692     -0.009525      0.000616
      5.18380     10.71401     11.87545         0.034990     -0.054332     -0.019236
      6.71726      9.72789      1.93950         0.022917      0.006970      0.024540
     -5.13542     10.60384     12.58229         0.003483      0.010210     -0.000525
      8.61267      2.88505      3.39497         0.008402      0.012546      0.007730
      4.97598      5.03992      6.57267         0.001974     -0.012923      0.005583
      4.75538      3.01435      2.57586         0.000635      0.001802     -0.002181
      2.36575      9.17604     11.64025        -0.011793      0.030188     -0.005739
      0.21210     10.16736      7.36598        -0.134918     -0.023486     -0.046162
      9.28668      4.76241      6.91436        -0.007617      0.013470      0.008327
      0.30732      2.39984     11.79049         0.022809      0.001068     -0.006333
      1.97487      1.18738      2.23135        -0.026758      0.032749      0.007525
      6.89880      6.36791      2.68403        -0.021581      0.003592     -0.010212
     11.08770      3.48361      2.19771         0.003610     -0.005524     -0.003072
     -2.35833     11.15362     11.78080        -0.035296      0.016214      0.011556
     -1.89300      3.81135     11.20052        -0.007476     -0.001286      0.001120
     11.61953      3.86210      7.03028        -0.013242     -0.005163     -0.007802
      4.82907      7.40209      7.47283        -0.074709      0.061569      0.077553
     -1.85714     11.75944      6.46231        -0.018271     -0.040935      0.000493
      4.58191      8.01200     11.33039         0.014373      0.005335      0.014367
      4.65814      8.21459      2.72720         0.001193     -0.003175      0.004296
      4.20643      0.21972      2.81056        -0.014725     -0.002490     -0.003946
     -4.22453      7.52914      6.69991         0.006234     -0.005425     -0.005248
      2.31413      3.84751     11.48533        -0.000148     -0.015527      0.007400
      2.41914      3.94055      2.55122        -0.006227     -0.006383     -0.004483
      9.88840      0.10976     11.34841         0.007208     -0.005770      0.005207
      8.75918      8.01316      3.03235         0.008351      0.036672     -0.008744
      2.33240     11.47295      6.67560         0.000847      0.003999     -0.012299
      2.64920      3.78459      7.16709         0.041195     -0.034174     -0.012465
     -4.15639      8.38017     11.49688         0.017732     -0.007267     -0.001842
      9.57771      0.85962      1.92225         0.019389     -0.002782     -0.012593
     -0.19695      2.96093      2.14548        -0.011793     -0.003895      0.002731
      0.17063     11.00150     11.12629         0.006625      0.000329      0.002103
     -2.29691      6.27816     11.25465        -0.008874      0.007508      0.000230
      0.29516      4.61564      7.06447        -0.056804     -0.008156     -0.011734
      2.48855      9.24313      6.91842         0.003025     -0.049368      0.011174
      4.79361      2.46323      6.80725        -0.013441      0.001361      0.010880
      7.20326      8.67530     12.02262        -0.029839      0.003319     -0.009476
      4.21998     10.66389      2.02228         0.004449     -0.002210      0.010549
      2.59886      1.44876     11.94294         0.003899     -0.007743     -0.003853
      9.27242      5.58090      2.52753        -0.006708      0.005540     -0.002047
      7.01547      6.37616      7.05612         0.031843      0.005195      0.010144
      6.98010      1.08633      2.28634        -0.004633      0.003252     -0.006983
     -2.37913      9.09959      7.21342        -0.002206     -0.035633     -0.008799
      2.51234      6.66359     11.39779        -0.018918     -0.007570     -0.003101
      4.29965      5.41954      3.14640         0.021458      0.055223     -0.004945
     11.84034      1.42870     12.03077        -0.008200     -0.020682      0.009909
     -4.53081     10.48288      2.08365         0.000591     -0.006547      0.009507
      9.80480      2.39847      6.29163         0.005962      0.018640     -0.003832
     -1.38424      3.20811     13.68942         0.010120      0.004073     -0.025454
     -1.66108     11.20498      9.23310         0.007869     -0.015513     -0.011030
     -1.31179      5.13771      9.23026         0.002671     -0.000907      0.023935
      2.89458      8.22824      9.47685        -0.000658     -0.010886     -0.090101
      5.72084      1.60973      4.67746         0.001414      0.005601     -0.013714
      4.86615      8.93544      0.15935         0.012067      0.010370     -0.011145
      3.47840      0.31124      0.45004        -0.004982     -0.003203      0.008442
     10.57381      4.29396      4.81301         0.005699      0.012121     -0.025175
      5.51639      6.98807      5.10828        -0.004047      0.008429     -0.042548
     -3.20362      7.46814      8.96146         0.003059      0.002772      0.010000
      1.80284      5.26159      8.99206        -0.004354      0.015071      0.057882
      3.59597      3.63008      4.72141         0.003133      0.000162      0.024221
      3.68948     11.74244     13.64458         0.002359     -0.014600      0.004914
      8.73262      8.44244      0.27567        -0.008782      0.000051     -0.005828
      8.62418      0.48085      4.34472        -0.006494     -0.005364     -0.001487
      2.06199     10.70759      9.05499        -0.038538     -0.041402     -0.092329
      1.73788      2.98188     13.77376        -0.006405     -0.000427      0.004305
      8.33357      6.21369      4.70037        -0.003594     -0.007505      0.014074
 -----------------------------------------------------------------------------------
    total drift:                                0.165435      0.103948      0.170269


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85827194 eV

  energy  without entropy=    -1001.85827193  energy(sigma->0) =    -1001.85827194
 


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


    POTLOK:  cpu time      2.2494: real time      2.2549


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


 stress matrix after NEB project (eV)
      0.42488     -0.03274     -0.05670
     -0.03007      0.38125     -0.03413
     -0.05729     -0.03303     -0.07489
  FORCES: max atom, RMS     0.238170    0.045035
  FORCE total and by dimension    0.470178    0.172166
  Stress total and by dimension    0.584985    0.424875


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


    WAVPRE:  cpu time     11.2400: real time     11.3265
    FEWALD:  cpu time      0.0019: real time      0.0021
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44316.50 KBytes
  max/ min on nodes  :       1654.41        993.14

    ORTHCH:  cpu time      0.1735: real time      0.1739
    POTLOK:  cpu time      2.2739: real time      2.2794
    EDDIAG:  cpu time      0.5496: real time      0.5510
     LOOP+:  cpu time     70.9638: real time     71.2160


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




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


    TRIAL :  cpu time      3.1845: real time      3.1924
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1931: real time      3.2010

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) : 0.2520119E-01  (-0.3923533E+00)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9344607 magnetization       0.6296776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63968.84251034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.80514489
  PAW double counting   =     84646.10128603   -92082.59524051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21693.23454898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83307064 eV

  energy without entropy =    -1001.83307064  energy(sigma->0) =    -1001.83307064


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




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


    TRIAL :  cpu time      3.4487: real time      3.4573
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.4502: real time      3.4588

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.1044349E-01  (-0.1044348E-01)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9344607 magnetization       0.6296776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63968.84251034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.80514489
  PAW double counting   =     84646.10128603   -92082.59524051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21693.24499247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84351413 eV

  energy without entropy =    -1001.84351413  energy(sigma->0) =    -1001.84351413


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




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


    TRIAL :  cpu time      3.7018: real time      3.7110
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.7027: real time      3.7124

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) :-0.1008670E-02  (-0.1008670E-02)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9344607 magnetization       0.6296776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63968.84251034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.80514489
  PAW double counting   =     84646.10128603   -92082.59524051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21693.24600114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84452280 eV

  energy without entropy =    -1001.84452280  energy(sigma->0) =    -1001.84452280


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




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


    TRIAL :  cpu time      3.3109: real time      3.3192
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3122: real time      3.3206

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.5716442E-04  (-0.5716452E-04)
 number of electron     771.0000005 magnetization       1.0000003
 augmentation part      163.9344607 magnetization       0.6296776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63968.84251034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.80514489
  PAW double counting   =     84646.10128603   -92082.59524051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21693.24605831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84457996 eV

  energy without entropy =    -1001.84457996  energy(sigma->0) =    -1001.84457996


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




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


    TRIAL :  cpu time      2.9202: real time      2.9275
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1623: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      3.0841: real time      3.0918

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1161602E-04  (-0.1161490E-04)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9245485 magnetization       0.6278228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63968.84251034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.80514489
  PAW double counting   =     84646.10128603   -92082.59524051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21693.24606993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84459158 eV

  energy without entropy =    -1001.84459158  energy(sigma->0) =    -1001.84459158


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




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


    POTLOK:  cpu time      0.4716: real time      0.4727
    SETDIJ:  cpu time      1.7699: real time      1.7741
    TRIAL :  cpu time      1.9927: real time      1.9981
    CORREC:  cpu time     13.0626: real time     13.0954
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time     17.4492: real time     17.4935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8704953E-02  (-0.5775601E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9238602 magnetization       0.6277928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63979.84788139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.38336461
  PAW double counting   =     84602.30981867   -92038.38362757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.23035922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83588663 eV

  energy without entropy =    -1001.83588663  energy(sigma->0) =    -1001.83588663


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




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


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8526: real time      1.8571
    TRIAL :  cpu time      1.9926: real time      1.9979
    CORREC:  cpu time     13.1312: real time     13.1641
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     17.5814: real time     17.6256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1458428E-03  (-0.4690567E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9228778 magnetization       0.6277508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63979.69225334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.37683735
  PAW double counting   =     84602.24161836   -92038.24700055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.44803258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83603247 eV

  energy without entropy =    -1001.83603247  energy(sigma->0) =    -1001.83603247


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




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


    POTLOK:  cpu time      0.4305: real time      0.4315
    SETDIJ:  cpu time      1.8449: real time      1.8493
    TRIAL :  cpu time      2.0078: real time      2.0132
    CORREC:  cpu time     13.0343: real time     13.0670
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time     17.4783: real time     17.5224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1901674E-03  (-0.3962244E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9216269 magnetization       0.6276992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63979.46366376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.36714107
  PAW double counting   =     84602.16067810   -92038.07010013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.76307619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83622264 eV

  energy without entropy =    -1001.83622264  energy(sigma->0) =    -1001.83622264


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




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


    POTLOK:  cpu time      0.4747: real time      0.4759
    SETDIJ:  cpu time      1.8884: real time      1.8929
    TRIAL :  cpu time      1.9911: real time      1.9964
    CORREC:  cpu time     12.8858: real time     12.9181
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time     17.3919: real time     17.4358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2239751E-03  (-0.5306965E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9203374 magnetization       0.6276558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63979.15504581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.35375742
  PAW double counting   =     84602.10025946   -92037.89185993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.17635603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83644661 eV

  energy without entropy =    -1001.83644661  energy(sigma->0) =    -1001.83644661


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




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


    POTLOK:  cpu time      0.4572: real time      0.4583
    SETDIJ:  cpu time      1.8484: real time      1.8528
    TRIAL :  cpu time      2.0483: real time      2.0550
    CORREC:  cpu time     13.0379: real time     13.0756
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time     17.5447: real time     17.5950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2600490E-03  (-0.1770085E-02)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9194429 magnetization       0.6276536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63978.79110932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.33720796
  PAW double counting   =     84602.15160034   -92037.83379473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.63340919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83670666 eV

  energy without entropy =    -1001.83670666  energy(sigma->0) =    -1001.83670666


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




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


    POTLOK:  cpu time      0.4534: real time      0.4547
    SETDIJ:  cpu time      1.8869: real time      1.8922
    TRIAL :  cpu time      1.9855: real time      1.9914
    CORREC:  cpu time     13.2368: real time     13.2746
    CHARGE:  cpu time      0.1653: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time     17.7288: real time     17.7802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3647401E-03  (-0.2657969E-02)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9189065 magnetization       0.6277494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63978.42871201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.31891712
  PAW double counting   =     84602.48403946   -92038.12501233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.01910193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83707140 eV

  energy without entropy =    -1001.83707140  energy(sigma->0) =    -1001.83707140


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




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


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.8459: real time      1.8510
    TRIAL :  cpu time      2.0623: real time      2.0683
    CORREC:  cpu time     13.1205: real time     13.1581
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time     17.6368: real time     17.6873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5576774E-03  (-0.2058486E-02)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9166539 magnetization       0.6278851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63978.04499162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29692534
  PAW double counting   =     84603.24258182   -92038.92858820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.33635469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83762908 eV

  energy without entropy =    -1001.83762908  energy(sigma->0) =    -1001.83762908


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




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


    POTLOK:  cpu time      0.4299: real time      0.4312
    SETDIJ:  cpu time      1.8446: real time      1.8498
    TRIAL :  cpu time      1.9892: real time      1.9951
    CORREC:  cpu time     13.0198: real time     13.0570
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time     17.4350: real time     17.4851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8200482E-03  (-0.3913105E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9176093 magnetization       0.6284080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63977.26208445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.25517569
  PAW double counting   =     84604.31389441   -92039.96238662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.11584644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83844913 eV

  energy without entropy =    -1001.83844913  energy(sigma->0) =    -1001.83844913


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




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


    POTLOK:  cpu time      0.4502: real time      0.4514
    SETDIJ:  cpu time      1.8408: real time      1.8457
    TRIAL :  cpu time      2.0167: real time      2.0227
    CORREC:  cpu time      3.2656: real time      3.2749
    CHARGE:  cpu time      0.1509: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.7249: real time      7.7476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8785493E-03  (-0.8963831E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9092119 magnetization       0.6284933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63976.91344625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.22768288
  PAW double counting   =     84606.48175673   -92042.49027734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.07784199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.83932767 eV

  energy without entropy =    -1001.83932767  energy(sigma->0) =    -1001.83932767


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




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


    POTLOK:  cpu time      0.4701: real time      0.4712
    SETDIJ:  cpu time      1.8405: real time      1.8456
    TRIAL :  cpu time      1.9830: real time      1.9891
    CORREC:  cpu time      3.2217: real time      3.2308
    CHARGE:  cpu time      0.1500: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.6662: real time      7.6885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9257424E-03  (-0.6912734E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9108438 magnetization       0.6293040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63974.71232374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.12297180
  PAW double counting   =     84607.86024499   -92043.35752610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.68641865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84025342 eV

  energy without entropy =    -1001.84025342  energy(sigma->0) =    -1001.84025342


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




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


    POTLOK:  cpu time      0.4349: real time      0.4362
    SETDIJ:  cpu time      1.8369: real time      1.8420
    TRIAL :  cpu time      2.0095: real time      2.0155
    CORREC:  cpu time      3.2625: real time      3.2717
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.7025: real time      7.7250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7081436E-03  (-0.1033177E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9093796 magnetization       0.6293062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63974.11073841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.08012234
  PAW double counting   =     84611.20827729   -92047.21764036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.73378070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84096156 eV

  energy without entropy =    -1001.84096156  energy(sigma->0) =    -1001.84096156


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




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


    POTLOK:  cpu time      0.4695: real time      0.4708
    SETDIJ:  cpu time      1.9162: real time      1.9215
    TRIAL :  cpu time      2.0671: real time      2.0733
    CORREC:  cpu time      3.2253: real time      3.2346
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.8293: real time      7.8518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047294E-03  (-0.1788006E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9115620 magnetization       0.6295217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.67912264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06171930
  PAW double counting   =     84611.35138858   -92047.22110440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21689.28674542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84106629 eV

  energy without entropy =    -1001.84106629  energy(sigma->0) =    -1001.84106629


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




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


    POTLOK:  cpu time      0.4348: real time      0.4360
    SETDIJ:  cpu time      1.8391: real time      1.8440
    TRIAL :  cpu time      1.9947: real time      2.0007
    CORREC:  cpu time      3.2327: real time      3.2420
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.6543: real time      7.6765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816733E-03  (-0.2359181E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9172639 magnetization       0.6299014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.65320720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06333926
  PAW double counting   =     84611.95081474   -92047.89857973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21689.23641332
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84124796 eV

  energy without entropy =    -1001.84124796  energy(sigma->0) =    -1001.84124796


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




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


    POTLOK:  cpu time      0.5082: real time      0.5097
    SETDIJ:  cpu time      1.8410: real time      1.8461
    TRIAL :  cpu time      2.0607: real time      2.0668
    CORREC:  cpu time      3.2332: real time      3.2426
    CHARGE:  cpu time      0.1692: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      7.8131: real time      7.8361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2280139E-03  (-0.3125276E-04)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9173688 magnetization       0.6298577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.96925446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.07981534
  PAW double counting   =     84613.07656361   -92049.31640433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.64499442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84147598 eV

  energy without entropy =    -1001.84147598  energy(sigma->0) =    -1001.84147598


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




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


    POTLOK:  cpu time      0.4673: real time      0.4687
    SETDIJ:  cpu time      1.8556: real time      1.8607
    TRIAL :  cpu time      2.0046: real time      2.0105
    CORREC:  cpu time      3.4902: real time      3.5002
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.9696: real time      7.9923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3145468E-04  (-0.2367122E-04)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9186945 magnetization       0.6298107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.78901666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.07223035
  PAW double counting   =     84613.11109439   -92049.27442604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.89418776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84150743 eV

  energy without entropy =    -1001.84150743  energy(sigma->0) =    -1001.84150743


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      1.8373: real time      1.8424
    TRIAL :  cpu time      2.0423: real time      2.0484
    CORREC:  cpu time      3.2380: real time      3.2470
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.7267: real time      7.7487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3015906E-04  (-0.9925399E-05)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9190874 magnetization       0.6298087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.77318912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06945078
  PAW double counting   =     84613.36881834   -92049.55218703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.88722884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84153759 eV

  energy without entropy =    -1001.84153759  energy(sigma->0) =    -1001.84153759


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




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


    POTLOK:  cpu time      0.4995: real time      0.5011
    SETDIJ:  cpu time      1.8589: real time      1.8639
    TRIAL :  cpu time      2.0242: real time      2.0303
    CORREC:  cpu time      3.2250: real time      3.2343
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.7585: real time      7.7810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015910E-04  (-0.1095289E-04)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9193891 magnetization       0.6297813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.81989643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.07058119
  PAW double counting   =     84613.47666746   -92049.68563016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.81606809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84154775 eV

  energy without entropy =    -1001.84154775  energy(sigma->0) =    -1001.84154775


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




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


    POTLOK:  cpu time      0.4339: real time      0.4351
    SETDIJ:  cpu time      1.8257: real time      1.8306
    TRIAL :  cpu time      2.0355: real time      2.0416
    CORREC:  cpu time      3.2382: real time      3.2472
    CHARGE:  cpu time      0.1505: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.6850: real time      7.7069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1328734E-04  (-0.7087247E-05)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9193140 magnetization       0.6297555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.82764483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06958916
  PAW double counting   =     84613.60342681   -92049.81474301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.80498746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84156104 eV

  energy without entropy =    -1001.84156104  energy(sigma->0) =    -1001.84156104


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




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


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.8336: real time      1.8387
    TRIAL :  cpu time      2.0234: real time      2.0292
    CORREC:  cpu time      3.3570: real time      3.3667
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.8451: real time      7.8672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7676936E-05  (-0.1237358E-04)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9198683 magnetization       0.6297233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.78671322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06748599
  PAW double counting   =     84613.60882812   -92049.79736969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.86659820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84156871 eV

  energy without entropy =    -1001.84156871  energy(sigma->0) =    -1001.84156871


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




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


    POTLOK:  cpu time      0.4546: real time      0.4559
    SETDIJ:  cpu time      1.8611: real time      1.8663
    TRIAL :  cpu time      2.0325: real time      2.0387
    CORREC:  cpu time      3.2639: real time      3.2730
    CHARGE:  cpu time      0.1524: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.7653: real time      7.7880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1764426E-04  (-0.7825215E-05)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9203983 magnetization       0.6297194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.79506051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06641281
  PAW double counting   =     84613.73732742   -92049.93467615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.84838822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84158636 eV

  energy without entropy =    -1001.84158636  energy(sigma->0) =    -1001.84158636


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




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


    POTLOK:  cpu time      0.5159: real time      0.5174
    SETDIJ:  cpu time      1.8552: real time      1.8603
    TRIAL :  cpu time      1.9777: real time      1.9837
    CORREC:  cpu time      3.2777: real time      3.2869
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.7764: real time      7.7989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8044983E-05  (-0.1651486E-04)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9214256 magnetization       0.6296727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.83933272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06765999
  PAW double counting   =     84613.81586696   -92050.04318005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.77540687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84159440 eV

  energy without entropy =    -1001.84159440  energy(sigma->0) =    -1001.84159440


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




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


    POTLOK:  cpu time      0.4333: real time      0.4344
    SETDIJ:  cpu time      1.8691: real time      1.8743
    TRIAL :  cpu time      1.9699: real time      1.9758
    CORREC:  cpu time      3.2423: real time      3.2518
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.6654: real time      7.6879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2391859E-04  (-0.7876044E-05)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9221100 magnetization       0.6297070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.80747910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06460092
  PAW double counting   =     84613.92513082   -92050.15957666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.79709258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84161832 eV

  energy without entropy =    -1001.84161832  energy(sigma->0) =    -1001.84161832


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




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


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.8581: real time      1.8633
    TRIAL :  cpu time      2.0499: real time      2.0560
    CORREC:  cpu time      3.2548: real time      3.2641
    EDDIAG:  cpu time      0.5391: real time      0.5407
    CHARGE:  cpu time      0.1696: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      8.3066: real time      8.3300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5195834E-05  (-0.4963084E-05)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9219966 magnetization       0.6296926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.06876812
  Ewald energy   TEWEN  =     -5695.41281144
  -Hartree energ DENC   =    -63973.85374335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06624579
  PAW double counting   =     84613.97977323   -92050.25657991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.71011755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.84162352 eV

  energy without entropy =    -1001.84162352  energy(sigma->0) =    -1001.84162352


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


  average scaling for gradient   0.4119


 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 -90.2679       2 -54.0458       3 -52.7397       4 -54.8088       5 -54.5571
       6 -50.7594       7 -51.8867       8 -52.7408       9 -50.1512      10-103.8222
      11-104.3588      12-103.9607      13-105.3632      14-105.9108      15-104.9419
      16-105.4538      17-106.0555      18-106.4837      19-105.4180      20-105.2356
      21-105.6106      22-104.1198      23-105.5263      24 -85.1016      25 -85.5713
      26 -85.1418      27 -84.5472      28 -85.3292      29 -84.4940      30 -84.9119
      31 -83.9984      32 -85.6243      33 -86.5418      34 -85.0274      35 -84.1769
      36 -85.9821      37 -86.3196      38-126.4430      39-122.8182      40-125.3858
      41-124.9732      42-125.3741      43-125.9047      44-125.4025      45-123.2950
      46-122.3455      47-124.2038      48-126.5496      49-125.3431      50-124.9272
      51-126.2774      52-125.1012      53-126.1712      54-124.4500      55-124.5574
      56-124.1167      57-122.5834      58-126.1724      59-125.2064      60-124.9104
      61-125.4752      62-124.5737      63-123.7146      64-124.4869      65-124.8363
      66-125.2336      67-125.2581      68-125.7306      69-124.1696      70-127.7640
      71-126.6134      72-122.4061      73-126.5821      74-124.1313      75-123.1770
      76-124.8121      77-125.7850      78-127.2849      79-126.5645      80-122.4089
      81-126.1387      82-124.6618      83-124.4416      84-125.2455      85-124.1035
      86-124.9508      87-125.0649      88-125.3338      89-126.8360      90-124.1648
      91-125.5925      92-125.5123      93-123.0810      94-125.4492      95-124.9354
      96-125.6078      97-123.4766      98-124.1216      99-124.9720     100-125.2835
     101-124.4446     102-126.0878     103-126.5224     104-127.3142     105-122.1804
     106-124.7758     107-126.4768     108-125.2469     109-124.7387
 
 
 
 E-fermi :  -0.7432     XC(G=0):  -6.7461     alpha+bet : -6.1993

 Fermi energy:        -0.7431740039

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7496      1.00000
      2    -140.5123      1.00000
      3    -139.9930      1.00000
      4    -138.6757      1.00000
      5    -138.6729      1.00000
      6    -137.8198      1.00000
      7    -136.6944      1.00000
      8    -136.0875      1.00000
      9    -118.3514      1.00000
     10    -107.3033      1.00000
     11    -106.8791      1.00000
     12    -106.7327      1.00000
     13    -106.4333      1.00000
     14    -106.3493      1.00000
     15    -106.2740      1.00000
     16    -106.2409      1.00000
     17    -106.1878      1.00000
     18    -106.0577      1.00000
     19    -105.7650      1.00000
     20    -105.1830      1.00000
     21    -104.9421      1.00000
     22    -104.7852      1.00000
     23    -104.6434      1.00000
     24     -95.0409      1.00000
     25     -94.9753      1.00000
     26     -94.8655      1.00000
     27     -94.7361      1.00000
     28     -94.7311      1.00000
     29     -94.7272      1.00000
     30     -94.2373      1.00000
     31     -94.2020      1.00000
     32     -94.1882      1.00000
     33     -92.9586      1.00000
     34     -92.9496      1.00000
     35     -92.8828      1.00000
     36     -92.8735      1.00000
     37     -92.8437      1.00000
     38     -92.8229      1.00000
     39     -92.1143      1.00000
     40     -91.9979      1.00000
     41     -91.9907      1.00000
     42     -90.9210      1.00000
     43     -90.9119      1.00000
     44     -90.8983      1.00000
     45     -90.3092      1.00000
     46     -90.3005      1.00000
     47     -90.2928      1.00000
     48     -74.8770      1.00000
     49     -74.3659      1.00000
     50     -73.3185      1.00000
     51     -67.1034      1.00000
     52     -67.0124      1.00000
     53     -66.9779      1.00000
     54     -66.6296      1.00000
     55     -66.6119      1.00000
     56     -66.5838      1.00000
     57     -66.4896      1.00000
     58     -66.4580      1.00000
     59     -66.4390      1.00000
     60     -66.2195      1.00000
     61     -66.1680      1.00000
     62     -66.0961      1.00000
     63     -66.0960      1.00000
     64     -66.0842      1.00000
     65     -66.0540      1.00000
     66     -66.0534      1.00000
     67     -66.0225      1.00000
     68     -66.0024      1.00000
     69     -65.9726      1.00000
     70     -65.9511      1.00000
     71     -65.9344      1.00000
     72     -65.9254      1.00000
     73     -65.9106      1.00000
     74     -65.8901      1.00000
     75     -65.8209      1.00000
     76     -65.7947      1.00000
     77     -65.7453      1.00000
     78     -65.5127      1.00000
     79     -65.4896      1.00000
     80     -65.4786      1.00000
     81     -64.9643      1.00000
     82     -64.9115      1.00000
     83     -64.8547      1.00000
     84     -64.7179      1.00000
     85     -64.6759      1.00000
     86     -64.6185      1.00000
     87     -64.5444      1.00000
     88     -64.5227      1.00000
     89     -64.4724      1.00000
     90     -64.4164      1.00000
     91     -64.3758      1.00000
     92     -64.3239      1.00000
     93     -26.3118      1.00000
     94     -26.0037      1.00000
     95     -25.2165      1.00000
     96     -24.9799      1.00000
     97     -24.9615      1.00000
     98     -24.6865      1.00000
     99     -24.6537      1.00000
    100     -24.4871      1.00000
    101     -24.3469      1.00000
    102     -24.2709      1.00000
    103     -23.9574      1.00000
    104     -23.8411      1.00000
    105     -23.7512      1.00000
    106     -23.7135      1.00000
    107     -23.5446      1.00000
    108     -23.5256      1.00000
    109     -23.4037      1.00000
    110     -23.3874      1.00000
    111     -23.3290      1.00000
    112     -23.1232      1.00000
    113     -23.0635      1.00000
    114     -22.9916      1.00000
    115     -22.9110      1.00000
    116     -22.7172      1.00000
    117     -22.6914      1.00000
    118     -22.5854      1.00000
    119     -22.5193      1.00000
    120     -22.3740      1.00000
    121     -22.3569      1.00000
    122     -22.2821      1.00000
    123     -22.2717      1.00000
    124     -22.2238      1.00000
    125     -22.1238      1.00000
    126     -22.0574      1.00000
    127     -22.0408      1.00000
    128     -22.0142      1.00000
    129     -21.9393      1.00000
    130     -21.8879      1.00000
    131     -21.8206      1.00000
    132     -21.7688      1.00000
    133     -21.7197      1.00000
    134     -21.6689      1.00000
    135     -21.6271      1.00000
    136     -21.5855      1.00000
    137     -21.5206      1.00000
    138     -21.5161      1.00000
    139     -21.4629      1.00000
    140     -21.3750      1.00000
    141     -21.3577      1.00000
    142     -21.3132      1.00000
    143     -21.1936      1.00000
    144     -21.1276      1.00000
    145     -21.0902      1.00000
    146     -21.0217      1.00000
    147     -20.9828      1.00000
    148     -20.8536      1.00000
    149     -20.8152      1.00000
    150     -20.7555      1.00000
    151     -20.5980      1.00000
    152     -20.5773      1.00000
    153     -20.4190      1.00000
    154     -20.2801      1.00000
    155     -20.2780      1.00000
    156     -19.8055      1.00000
    157     -19.6634      1.00000
    158     -19.4951      1.00000
    159     -19.2690      1.00000
    160     -18.9957      1.00000
    161     -18.8229      1.00000
    162     -18.5343      1.00000
    163     -18.4669      1.00000
    164     -18.3287      1.00000
    165     -14.5133      1.00000
    166     -13.6732      1.00000
    167     -13.2555      1.00000
    168     -12.9535      1.00000
    169     -12.3238      1.00000
    170     -12.2718      1.00000
    171     -12.1972      1.00000
    172     -12.0884      1.00000
    173     -11.8408      1.00000
    174     -11.6523      1.00000
    175     -11.4960      1.00000
    176     -11.3579      1.00000
    177     -11.2314      1.00000
    178     -11.1322      1.00000
    179     -10.9407      1.00000
    180     -10.8424      1.00000
    181     -10.6190      1.00000
    182     -10.5721      1.00000
    183     -10.4931      1.00000
    184     -10.3739      1.00000
    185     -10.3109      1.00000
    186     -10.2109      1.00000
    187     -10.0939      1.00000
    188     -10.0227      1.00000
    189      -9.9544      1.00000
    190      -9.8552      1.00000
    191      -9.7438      1.00000
    192      -9.6533      1.00000
    193      -9.5914      1.00000
    194      -9.4791      1.00000
    195      -9.4307      1.00000
    196      -9.3326      1.00000
    197      -9.2284      1.00000
    198      -9.2103      1.00000
    199      -9.1538      1.00000
    200      -9.1201      1.00000
    201      -9.0485      1.00000
    202      -8.9184      1.00000
    203      -8.8689      1.00000
    204      -8.7049      1.00000
    205      -8.6576      1.00000
    206      -8.5970      1.00000
    207      -8.5083      1.00000
    208      -8.4718      1.00000
    209      -8.4046      1.00000
    210      -8.3806      1.00000
    211      -8.3230      1.00000
    212      -8.2913      1.00000
    213      -8.2645      1.00000
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    225      -7.5533      1.00000
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    411       6.1018      0.00000
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    415       6.2403      0.00000
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    519       9.7157      0.00000
    520       9.7687      0.00000
 Fermi energy:        -0.7431740039

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7497      1.00000
      2    -140.5123      1.00000
      3    -139.9930      1.00000
      4    -138.6757      1.00000
      5    -138.6729      1.00000
      6    -137.8198      1.00000
      7    -136.6944      1.00000
      8    -136.0875      1.00000
      9    -117.0736      1.00000
     10    -107.3033      1.00000
     11    -106.8791      1.00000
     12    -106.7327      1.00000
     13    -106.4333      1.00000
     14    -106.3492      1.00000
     15    -106.2740      1.00000
     16    -106.2409      1.00000
     17    -106.1878      1.00000
     18    -106.0577      1.00000
     19    -105.7650      1.00000
     20    -105.1830      1.00000
     21    -104.9421      1.00000
     22    -104.7853      1.00000
     23    -104.6434      1.00000
     24     -95.0411      1.00000
     25     -94.9754      1.00000
     26     -94.8654      1.00000
     27     -94.7361      1.00000
     28     -94.7311      1.00000
     29     -94.7272      1.00000
     30     -94.2373      1.00000
     31     -94.2019      1.00000
     32     -94.1882      1.00000
     33     -92.9586      1.00000
     34     -92.9496      1.00000
     35     -92.8828      1.00000
     36     -92.8735      1.00000
     37     -92.8437      1.00000
     38     -92.8229      1.00000
     39     -92.1143      1.00000
     40     -91.9979      1.00000
     41     -91.9907      1.00000
     42     -90.9210      1.00000
     43     -90.9119      1.00000
     44     -90.8983      1.00000
     45     -90.3092      1.00000
     46     -90.3005      1.00000
     47     -90.2928      1.00000
     48     -73.0181      1.00000
     49     -72.9727      1.00000
     50     -72.9065      1.00000
     51     -67.1034      1.00000
     52     -67.0124      1.00000
     53     -66.9779      1.00000
     54     -66.6296      1.00000
     55     -66.6119      1.00000
     56     -66.5838      1.00000
     57     -66.4896      1.00000
     58     -66.4580      1.00000
     59     -66.4390      1.00000
     60     -66.2195      1.00000
     61     -66.1680      1.00000
     62     -66.0960      1.00000
     63     -66.0960      1.00000
     64     -66.0841      1.00000
     65     -66.0540      1.00000
     66     -66.0533      1.00000
     67     -66.0225      1.00000
     68     -66.0024      1.00000
     69     -65.9726      1.00000
     70     -65.9511      1.00000
     71     -65.9344      1.00000
     72     -65.9254      1.00000
     73     -65.9106      1.00000
     74     -65.8901      1.00000
     75     -65.8209      1.00000
     76     -65.7947      1.00000
     77     -65.7453      1.00000
     78     -65.5127      1.00000
     79     -65.4896      1.00000
     80     -65.4786      1.00000
     81     -64.9642      1.00000
     82     -64.9115      1.00000
     83     -64.8547      1.00000
     84     -64.7179      1.00000
     85     -64.6759      1.00000
     86     -64.6185      1.00000
     87     -64.5444      1.00000
     88     -64.5227      1.00000
     89     -64.4724      1.00000
     90     -64.4164      1.00000
     91     -64.3758      1.00000
     92     -64.3239      1.00000
     93     -26.3112      1.00000
     94     -26.0037      1.00000
     95     -25.2084      1.00000
     96     -24.9780      1.00000
     97     -24.9520      1.00000
     98     -24.6862      1.00000
     99     -24.6498      1.00000
    100     -24.4678      1.00000
    101     -24.3468      1.00000
    102     -24.2707      1.00000
    103     -23.9333      1.00000
    104     -23.8237      1.00000
    105     -23.7511      1.00000
    106     -23.7131      1.00000
    107     -23.5443      1.00000
    108     -23.5243      1.00000
    109     -23.3966      1.00000
    110     -23.3858      1.00000
    111     -23.3273      1.00000
    112     -23.1231      1.00000
    113     -23.0630      1.00000
    114     -22.9910      1.00000
    115     -22.9062      1.00000
    116     -22.7135      1.00000
    117     -22.6900      1.00000
    118     -22.5739      1.00000
    119     -22.5010      1.00000
    120     -22.3731      1.00000
    121     -22.3569      1.00000
    122     -22.2819      1.00000
    123     -22.2716      1.00000
    124     -22.2230      1.00000
    125     -22.0604      1.00000
    126     -22.0410      1.00000
    127     -22.0364      1.00000
    128     -22.0054      1.00000
    129     -21.9383      1.00000
    130     -21.8819      1.00000
    131     -21.8159      1.00000
    132     -21.7668      1.00000
    133     -21.7186      1.00000
    134     -21.6595      1.00000
    135     -21.6111      1.00000
    136     -21.5202      1.00000
    137     -21.5185      1.00000
    138     -21.4665      1.00000
    139     -21.4589      1.00000
    140     -21.3723      1.00000
    141     -21.3184      1.00000
    142     -21.2106      1.00000
    143     -21.1927      1.00000
    144     -21.1269      1.00000
    145     -21.0888      1.00000
    146     -21.0217      1.00000
    147     -20.9826      1.00000
    148     -20.8536      1.00000
    149     -20.8151      1.00000
    150     -20.7555      1.00000
    151     -20.5979      1.00000
    152     -20.5772      1.00000
    153     -20.4190      1.00000
    154     -20.2800      1.00000
    155     -20.2780      1.00000
    156     -19.8053      1.00000
    157     -19.6633      1.00000
    158     -19.4951      1.00000
    159     -19.2690      1.00000
    160     -18.9957      1.00000
    161     -18.8229      1.00000
    162     -18.5342      1.00000
    163     -18.4669      1.00000
    164     -18.3287      1.00000
    165     -14.5133      1.00000
    166     -13.6704      1.00000
    167     -13.2555      1.00000
    168     -12.9534      1.00000
    169     -12.3143      1.00000
    170     -12.2716      1.00000
    171     -12.1895      1.00000
    172     -12.0822      1.00000
    173     -11.8400      1.00000
    174     -11.6512      1.00000
    175     -11.4955      1.00000
    176     -11.3574      1.00000
    177     -11.2296      1.00000
    178     -11.1163      1.00000
    179     -10.9389      1.00000
    180     -10.8335      1.00000
    181     -10.6174      1.00000
    182     -10.5708      1.00000
    183     -10.4887      1.00000
    184     -10.3716      1.00000
    185     -10.2929      1.00000
    186     -10.2081      1.00000
    187     -10.0925      1.00000
    188     -10.0167      1.00000
    189      -9.9462      1.00000
    190      -9.8279      1.00000
    191      -9.7371      1.00000
    192      -9.6497      1.00000
    193      -9.5784      1.00000
    194      -9.4741      1.00000
    195      -9.4293      1.00000
    196      -9.3297      1.00000
    197      -9.2217      1.00000
    198      -9.1983      1.00000
    199      -9.1415      1.00000
    200      -9.1194      1.00000
    201      -9.0469      1.00000
    202      -8.9131      1.00000
    203      -8.7743      1.00000
    204      -8.6589      1.00000
    205      -8.6356      1.00000
    206      -8.5660      1.00000
    207      -8.4895      1.00000
    208      -8.4642      1.00000
    209      -8.3934      1.00000
    210      -8.3779      1.00000
    211      -8.3179      1.00000
    212      -8.2718      1.00000
    213      -8.2537      1.00000
    214      -8.2001      1.00000
    215      -8.1450      1.00000
    216      -8.0921      1.00000
    217      -8.0246      1.00000
    218      -7.9957      1.00000
    219      -7.9437      1.00000
    220      -7.9152      1.00000
    221      -7.8915      1.00000
    222      -7.8155      1.00000
    223      -7.6655      1.00000
    224      -7.6159      1.00000
    225      -7.5521      1.00000
    226      -7.5079      1.00000
    227      -7.4038      1.00000
    228      -7.2930      1.00000
    229      -7.2707      1.00000
    230      -7.1941      1.00000
    231      -7.1629      1.00000
    232      -7.1432      1.00000
    233      -7.1047      1.00000
    234      -7.0403      1.00000
    235      -6.9863      1.00000
    236      -6.9294      1.00000
    237      -6.9213      1.00000
    238      -6.8392      1.00000
    239      -6.7786      1.00000
    240      -6.7090      1.00000
    241      -6.6923      1.00000
    242      -6.6277      1.00000
    243      -6.5841      1.00000
    244      -6.5561      1.00000
    245      -6.5169      1.00000
    246      -6.4891      1.00000
    247      -6.4832      1.00000
    248      -6.4451      1.00000
    249      -6.4320      1.00000
    250      -6.3348      1.00000
    251      -6.2945      1.00000
    252      -6.2653      1.00000
    253      -6.1594      1.00000
    254      -6.1505      1.00000
    255      -6.1025      1.00000
    256      -6.0442      1.00000
    257      -5.9887      1.00000
    258      -5.9850      1.00000
    259      -5.9585      1.00000
    260      -5.9251      1.00000
    261      -5.8974      1.00000
    262      -5.8772      1.00000
    263      -5.8156      1.00000
    264      -5.8003      1.00000
    265      -5.7950      1.00000
    266      -5.7295      1.00000
    267      -5.6838      1.00000
    268      -5.6712      1.00000
    269      -5.6087      1.00000
    270      -5.5961      1.00000
    271      -5.5711      1.00000
    272      -5.4894      1.00000
    273      -5.4661      1.00000
    274      -5.4398      1.00000
    275      -5.4307      1.00000
    276      -5.4142      1.00000
    277      -5.4013      1.00000
    278      -5.3466      1.00000
    279      -5.3197      1.00000
    280      -5.2905      1.00000
    281      -5.2596      1.00000
    282      -5.2278      1.00000
    283      -5.2121      1.00000
    284      -5.1874      1.00000
    285      -5.1662      1.00000
    286      -5.1396      1.00000
    287      -5.1076      1.00000
    288      -5.0884      1.00000
    289      -5.0646      1.00000
    290      -5.0432      1.00000
    291      -4.9976      1.00000
    292      -4.9525      1.00000
    293      -4.9180      1.00000
    294      -4.8933      1.00000
    295      -4.8764      1.00000
    296      -4.8517      1.00000
    297      -4.8312      1.00000
    298      -4.8187      1.00000
    299      -4.8130      1.00000
    300      -4.7876      1.00000
    301      -4.7794      1.00000
    302      -4.7749      1.00000
    303      -4.7118      1.00000
    304      -4.6938      1.00000
    305      -4.6714      1.00000
    306      -4.6473      1.00000
    307      -4.6023      1.00000
    308      -4.5835      1.00000
    309      -4.5512      1.00000
    310      -4.5349      1.00000
    311      -4.4797      1.00000
    312      -4.4554      1.00000
    313      -4.4194      1.00000
    314      -4.4179      1.00000
    315      -4.3738      1.00000
    316      -4.3320      1.00000
    317      -4.3265      1.00000
    318      -4.2784      1.00000
    319      -4.2510      1.00000
    320      -4.2407      1.00000
    321      -4.2184      1.00000
    322      -4.1932      1.00000
    323      -4.1660      1.00000
    324      -4.1377      1.00000
    325      -4.1246      1.00000
    326      -4.0980      1.00000
    327      -4.0455      1.00000
    328      -4.0286      1.00000
    329      -3.9987      1.00000
    330      -3.9815      1.00000
    331      -3.9388      1.00000
    332      -3.9361      1.00000
    333      -3.8868      1.00000
    334      -3.8525      1.00000
    335      -3.8304      1.00000
    336      -3.7903      1.00000
    337      -3.7403      1.00000
    338      -3.7113      1.00000
    339      -3.6755      1.00000
    340      -3.6602      1.00000
    341      -3.6195      1.00000
    342      -3.5990      1.00000
    343      -3.5654      1.00000
    344      -3.5579      1.00000
    345      -3.4928      1.00000
    346      -3.4705      1.00000
    347      -3.4338      1.00000
    348      -3.4118      1.00000
    349      -3.3740      1.00000
    350      -3.3328      1.00000
    351      -3.2455      1.00000
    352      -3.2217      1.00000
    353      -3.2040      1.00000
    354      -3.1866      1.00000
    355      -3.1437      1.00000
    356      -3.1227      1.00000
    357      -3.1012      1.00000
    358      -3.0121      1.00000
    359      -2.9746      1.00000
    360      -2.9482      1.00000
    361      -2.9094      1.00000
    362      -2.8443      1.00000
    363      -2.8365      1.00000
    364      -2.7936      1.00000
    365      -2.7657      1.00000
    366      -2.7362      1.00000
    367      -2.7203      1.00000
    368      -2.6947      1.00000
    369      -2.6639      1.00000
    370      -2.6300      1.00000
    371      -2.5309      1.00000
    372      -2.4754      1.00000
    373      -2.4658      1.00000
    374      -2.4399      1.00000
    375      -2.3667      1.00000
    376      -2.2908      1.00000
    377      -2.1750      1.00000
    378      -2.1100      1.00000
    379      -2.0161      1.00000
    380      -1.7686      1.00000
    381      -1.6596      1.00000
    382      -1.5975      1.00000
    383      -1.2595      1.00000
    384      -1.1146      1.00000
    385      -0.9800      1.00000
    386      -0.5204      0.00000
    387       0.6801      0.00000
    388       2.4259      0.00000
    389       3.3226      0.00000
    390       3.9052      0.00000
    391       4.2965      0.00000
    392       4.3522      0.00000
    393       4.8284      0.00000
    394       4.9074      0.00000
    395       4.9909      0.00000
    396       5.0968      0.00000
    397       5.1172      0.00000
    398       5.2717      0.00000
    399       5.3676      0.00000
    400       5.4532      0.00000
    401       5.4653      0.00000
    402       5.5845      0.00000
    403       5.6588      0.00000
    404       5.7212      0.00000
    405       5.8019      0.00000
    406       5.8402      0.00000
    407       5.9058      0.00000
    408       5.9571      0.00000
    409       5.9672      0.00000
    410       5.9913      0.00000
    411       6.1040      0.00000
    412       6.1508      0.00000
    413       6.1973      0.00000
    414       6.2363      0.00000
    415       6.2532      0.00000
    416       6.3738      0.00000
    417       6.4164      0.00000
    418       6.4480      0.00000
    419       6.4859      0.00000
    420       6.4924      0.00000
    421       6.5727      0.00000
    422       6.6294      0.00000
    423       6.7157      0.00000
    424       6.7334      0.00000
    425       6.7814      0.00000
    426       6.7851      0.00000
    427       6.8520      0.00000
    428       6.8976      0.00000
    429       6.9133      0.00000
    430       6.9619      0.00000
    431       6.9797      0.00000
    432       7.0497      0.00000
    433       7.0619      0.00000
    434       7.0798      0.00000
    435       7.1363      0.00000
    436       7.1780      0.00000
    437       7.2540      0.00000
    438       7.2788      0.00000
    439       7.2949      0.00000
    440       7.3538      0.00000
    441       7.3698      0.00000
    442       7.4053      0.00000
    443       7.4244      0.00000
    444       7.4508      0.00000
    445       7.5248      0.00000
    446       7.5658      0.00000
    447       7.5867      0.00000
    448       7.5968      0.00000
    449       7.6295      0.00000
    450       7.6401      0.00000
    451       7.6520      0.00000
    452       7.6938      0.00000
    453       7.7033      0.00000
    454       7.7655      0.00000
    455       7.7805      0.00000
    456       7.8039      0.00000
    457       7.8075      0.00000
    458       7.8600      0.00000
    459       7.9035      0.00000
    460       7.9297      0.00000
    461       7.9756      0.00000
    462       7.9986      0.00000
    463       8.0242      0.00000
    464       8.0549      0.00000
    465       8.0638      0.00000
    466       8.1019      0.00000
    467       8.1200      0.00000
    468       8.1265      0.00000
    469       8.1542      0.00000
    470       8.2162      0.00000
    471       8.2519      0.00000
    472       8.2732      0.00000
    473       8.3077      0.00000
    474       8.3152      0.00000
    475       8.3382      0.00000
    476       8.3498      0.00000
    477       8.4055      0.00000
    478       8.4296      0.00000
    479       8.4471      0.00000
    480       8.4861      0.00000
    481       8.5174      0.00000
    482       8.5447      0.00000
    483       8.5591      0.00000
    484       8.6147      0.00000
    485       8.6330      0.00000
    486       8.6403      0.00000
    487       8.6822      0.00000
    488       8.7068      0.00000
    489       8.7297      0.00000
    490       8.7470      0.00000
    491       8.7819      0.00000
    492       8.8146      0.00000
    493       8.8542      0.00000
    494       8.8671      0.00000
    495       8.9249      0.00000
    496       8.9946      0.00000
    497       9.0059      0.00000
    498       9.0477      0.00000
    499       9.0674      0.00000
    500       9.1112      0.00000
    501       9.1581      0.00000
    502       9.1759      0.00000
    503       9.2278      0.00000
    504       9.2382      0.00000
    505       9.2715      0.00000
    506       9.3078      0.00000
    507       9.3417      0.00000
    508       9.3717      0.00000
    509       9.3978      0.00000
    510       9.4267      0.00000
    511       9.4659      0.00000
    512       9.4769      0.00000
    513       9.4966      0.00000
    514       9.5422      0.00000
    515       9.5701      0.00000
    516       9.6237      0.00000
    517       9.6844      0.00000
    518       9.6995      0.00000
    519       9.7182      0.00000
    520       9.7708      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
-79.598  16.953 -16.826   0.060   0.036   0.010   0.053   0.031
 16.953   3.724  -6.535  -0.006  -0.008   0.006  -0.005  -0.007
-16.826  -6.535  15.599   0.010   0.011  -0.018   0.005   0.008
  0.060  -0.006   0.010 -75.939  -0.523  -0.212 -66.166  -0.438
  0.036  -0.008   0.011  -0.523 -76.342   0.000  -0.438 -66.502
  0.010   0.006  -0.018  -0.212   0.000 -76.311  -0.178   0.000
  0.053  -0.005   0.005 -66.166  -0.438  -0.178 -57.702  -0.367
  0.031  -0.007   0.008  -0.438 -66.502   0.000  -0.367 -57.983
  0.012   0.006  -0.021  -0.178   0.000 -66.479  -0.150   0.000
  0.021  -0.012   0.012   6.811  -0.298  -0.113   3.514  -0.271
  0.023  -0.000   0.013  -0.298   6.573   0.002  -0.271   3.298
 -0.002  -0.003  -0.030  -0.113   0.002   6.623  -0.102   0.003
 -0.227   0.049  -0.044   0.025   0.004   0.047   0.022   0.002
 -0.557   0.128  -0.127   0.018   0.039   0.004   0.014   0.036
 -0.132   0.036  -0.047  -0.031   0.023  -0.017  -0.026   0.022
 -0.000  -0.000  -0.011   0.004   0.017   0.039   0.002   0.016
 -0.198   0.040  -0.023  -0.046   0.010   0.022  -0.041   0.007
  0.222  -0.029  -0.015  -0.026  -0.015  -0.037  -0.022  -0.011
  0.562  -0.077  -0.057  -0.019  -0.017  -0.015  -0.016  -0.016
  0.139  -0.024  -0.013   0.028  -0.001  -0.007   0.023  -0.004
 -0.008  -0.003   0.025  -0.015  -0.019  -0.054  -0.011  -0.017
  0.195  -0.020  -0.023   0.028  -0.017   0.019   0.025  -0.013
 -0.201  -0.009  -0.042   0.013   0.022   0.023   0.013   0.021
 -0.523  -0.026  -0.086   0.018  -0.008   0.022   0.018  -0.010
 -0.137  -0.006  -0.016  -0.022  -0.017   0.030  -0.018  -0.018
  0.013   0.010  -0.006   0.022   0.010   0.059   0.021   0.010
 -0.176  -0.013  -0.037  -0.008   0.020  -0.055  -0.003   0.019
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.005   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.018  -0.018  -0.030  -0.016  -0.016  -0.029
  0.012   0.000  -0.039   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.033  -0.016  -0.025   0.009  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.005   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.023   0.012   0.013
  0.003   0.004  -0.001   0.042  -0.051   0.023   0.033  -0.044
  0.007   0.011  -0.008   0.064   0.198   0.089   0.056   0.166
 -0.005  -0.007   0.011   0.146   0.286   0.076   0.121   0.234
 -0.010  -0.016   0.004  -0.080   0.007   0.108  -0.061   0.003
  0.014   0.013  -0.003   0.076   0.131  -0.016   0.065   0.112
 -0.002   0.008  -0.006  -0.215  -0.009  -0.150  -0.175  -0.010
 -0.013  -0.018  -0.002  -0.104  -0.087   0.153  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.500  16.708 -16.652   0.065   0.016   0.070   0.057   0.015
 16.708   3.725  -6.594  -0.007   0.001  -0.020  -0.006   0.001
-16.652  -6.594  15.515   0.016   0.002   0.026   0.010  -0.001
  0.065  -0.007   0.016 -75.296   0.033   0.010 -65.619   0.036
  0.016   0.001   0.002   0.033 -75.251   0.010   0.036 -65.572
  0.070  -0.020   0.026   0.010   0.010 -75.320   0.012   0.006
  0.057  -0.006   0.010 -65.619   0.036   0.012 -57.239   0.037
  0.015   0.001  -0.001   0.036 -65.572   0.006   0.037 -57.193
  0.061  -0.019   0.016   0.012   0.006 -65.629   0.012   0.002
  0.027  -0.012   0.004   7.276  -0.067  -0.026   3.916  -0.073
  0.003  -0.006  -0.005  -0.067   7.217   0.028  -0.073   3.850
  0.071   0.011  -0.024  -0.026   0.028   7.163  -0.028   0.032
  0.021   0.008  -0.005   0.037  -0.017   0.039   0.030  -0.014
  0.061   0.021  -0.017   0.013   0.059  -0.017   0.011   0.052
  0.043  -0.003   0.002  -0.017   0.045  -0.052  -0.015   0.039
  0.009  -0.017   0.015  -0.017   0.039  -0.024  -0.014   0.031
 -0.003   0.026  -0.026  -0.049  -0.019   0.092  -0.044  -0.015
  0.015  -0.010  -0.071  -0.043   0.011  -0.028  -0.039   0.010
  0.040  -0.029  -0.208  -0.012  -0.040   0.011  -0.009  -0.035
 -0.017  -0.005  -0.051   0.012  -0.026   0.039   0.011  -0.024
 -0.032   0.008   0.041   0.011  -0.048   0.024   0.010  -0.042
  0.050  -0.018  -0.086   0.032   0.018  -0.072   0.028   0.014
 -0.044  -0.014   0.041   0.041  -0.010   0.014   0.040  -0.008
 -0.117  -0.036   0.103   0.009   0.023  -0.010   0.009   0.017
 -0.004  -0.003   0.027  -0.002   0.013  -0.028  -0.001   0.009
  0.047   0.020  -0.007  -0.010   0.047  -0.025  -0.008   0.047
 -0.089  -0.030   0.039  -0.013  -0.017   0.055  -0.008  -0.017
 -0.002  -0.000   0.004  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.026   0.024   0.055
  0.003  -0.001  -0.008   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.015   0.020  -0.020   0.063   0.021  -0.018
 -0.009   0.002   0.025   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.004  -0.038  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.057   0.088   0.107   0.045   0.079
  0.012  -0.002   0.010  -0.129  -0.240   0.138  -0.110  -0.217
 -0.007   0.001  -0.006  -0.199  -0.171  -0.183  -0.178  -0.156
 -0.019   0.002  -0.006  -0.109   0.081  -0.200  -0.095   0.073
  0.016   0.004   0.008  -0.183  -0.228   0.065  -0.164  -0.200
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.154   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.967   0.003  -0.010  -0.074  -0.151   0.009   0.080   0.159   0.001  -0.002  -0.004  -0.057  -0.167  -0.034   0.074
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.000
  0.002  -0.010  -0.001   3.309   0.953   0.252  -1.401  -1.020  -0.268   0.039   0.026   0.007  -0.057  -0.046   0.013  -0.037
 -0.001  -0.074  -0.000   0.953   4.119  -0.085  -1.020  -2.267   0.091   0.026   0.061  -0.002  -0.081   0.013   0.046  -0.114
  0.003  -0.151  -0.001   0.252  -0.085   3.778  -0.268   0.091  -1.898   0.007  -0.002   0.052   0.047   0.092   0.001   0.031
 -0.002   0.009   0.001  -1.401  -1.020  -0.268   1.500   1.091   0.285  -0.038  -0.027  -0.007   0.062   0.050  -0.015   0.041
  0.001   0.080   0.000  -1.020  -2.267   0.091   1.091   2.425  -0.097  -0.027  -0.062   0.003   0.088  -0.016  -0.052   0.123
 -0.003   0.159   0.001  -0.268   0.091  -1.898   0.285  -0.097   2.025  -0.007   0.003  -0.053  -0.052  -0.098   0.000  -0.032
 -0.000   0.001  -0.000   0.039   0.026   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002  -0.000   0.026   0.061  -0.002  -0.027  -0.062   0.003   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.004  -0.000   0.007  -0.002   0.052  -0.007   0.003  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.002  -0.000
 -0.001  -0.057   0.000  -0.057  -0.081   0.047   0.062   0.088  -0.052  -0.002  -0.003   0.001   2.012  -0.067  -0.048  -0.048
 -0.002  -0.167   0.002  -0.046   0.013   0.092   0.050  -0.016  -0.098  -0.001   0.001   0.002  -0.067   1.802  -0.166  -0.179
 -0.001  -0.034   0.001   0.013   0.046   0.001  -0.015  -0.052   0.000   0.001   0.003  -0.002  -0.048  -0.166   1.906  -0.141
  0.000   0.074   0.000  -0.037  -0.114   0.031   0.041   0.123  -0.032  -0.002  -0.003  -0.000  -0.048  -0.179  -0.141   1.870
 -0.001  -0.114   0.000  -0.083   0.025   0.055   0.091  -0.027  -0.062  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.027   0.000   0.050   0.061   0.009  -0.055  -0.066  -0.010   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.101   0.000  -0.005  -0.063   0.053   0.006   0.069  -0.058  -0.000  -0.002   0.002   0.010  -0.024   0.018   0.017
 -0.000   0.035   0.000  -0.033  -0.095   0.073   0.037   0.104  -0.079  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.013  -0.000   0.055   0.052   0.088  -0.059  -0.057  -0.095   0.002   0.001   0.002  -0.002   0.018   0.018  -0.046
 -0.001   0.023   0.000   0.020   0.050  -0.121  -0.021  -0.054   0.132   0.001   0.001  -0.003  -0.006  -0.015  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.008   0.006   0.001   0.009  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.005   0.013  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.002  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.003  -0.007   0.017   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.008  -0.025  -0.000  -0.007   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.021  -0.036  -0.046   0.022   0.030   0.038  -0.001  -0.001  -0.001   0.000  -0.004  -0.003  -0.004
 -0.001   0.022   0.000  -0.071  -0.127  -0.005   0.068   0.117   0.004  -0.002  -0.003  -0.000   0.003   0.007   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.007  -0.021  -0.006   0.004   0.018   0.000  -0.000  -0.000   0.001   0.007  -0.000   0.002
  0.002  -0.025  -0.000  -0.011  -0.014   0.001   0.010   0.012  -0.003  -0.000  -0.000   0.000  -0.001  -0.001  -0.003   0.003
  0.001  -0.030  -0.000   0.057   0.030   0.044  -0.046  -0.036  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.020   0.026  -0.045  -0.015  -0.026   0.039   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.019  -0.001   0.002  -0.034   0.090  -0.002   0.038  -0.100   0.000  -0.001   0.003  -0.016  -0.064  -0.055  -0.068
  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   0.002   0.000   0.010  -0.004   0.021  -0.002   0.010  -0.020   0.001   0.001   0.001   0.006  -0.015  -0.007  -0.024
 -0.001  -0.034   0.000  -0.004   0.046  -0.075   0.010  -0.037   0.084   0.001   0.004  -0.002   0.012   0.078   0.062   0.078
  0.002   0.090   0.000   0.021  -0.075   0.181  -0.020   0.084  -0.189   0.001  -0.002   0.007  -0.050  -0.177  -0.145  -0.173
 -0.000  -0.002   0.000  -0.002   0.010  -0.020  -0.008  -0.017   0.020  -0.000  -0.000  -0.001  -0.007   0.016   0.007   0.026
  0.001   0.038  -0.000   0.010  -0.037   0.084  -0.017   0.026  -0.093  -0.000  -0.002   0.003  -0.013  -0.085  -0.067  -0.084
 -0.003  -0.100   0.000  -0.020   0.084  -0.189   0.020  -0.093   0.198  -0.001   0.003  -0.007   0.054   0.192   0.158   0.187
  0.000   0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.004  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.003
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.006   0.012  -0.050  -0.007  -0.013   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.064   0.001  -0.015   0.078  -0.177   0.016  -0.085   0.192  -0.000   0.003  -0.006   0.058   0.206   0.156   0.181
 -0.000  -0.055   0.000  -0.007   0.062  -0.145   0.007  -0.067   0.158   0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.068   0.000  -0.024   0.078  -0.173   0.026  -0.084   0.187  -0.001   0.003  -0.006   0.050   0.181   0.139   0.163
  0.000   0.070  -0.000   0.018  -0.077   0.176  -0.019   0.083  -0.191   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.160
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.012  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.002   0.009  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.007  -0.028  -0.022  -0.029
 -0.000  -0.008   0.000  -0.002   0.009  -0.023   0.002  -0.010   0.024  -0.000   0.000  -0.001   0.008   0.027   0.020   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.000   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000  -0.000  -0.003  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.001  -0.002  -0.001  -0.003   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0074: real time      0.0074
    FORNL :  cpu time      0.2977: real time      0.2986
    STRESS:  cpu time      2.9582: real time      2.9667
    FORCOR:  cpu time      0.4752: real time      0.4767
    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  1009.06877  1009.06877  1009.06877
  Ewald     154.15228 -1273.68683 -4576.22208 -1690.77848   -85.45914 -3629.71398
  Hartree 23049.31834 21967.41190 18957.08392 -1603.06999  -228.77159 -3317.35446
  E(xc)   -4576.04918 -4575.26733 -4574.70490     0.05133    -0.30188    -0.23735
  Local  -38599.00489-36114.71478-29785.18399  3302.36862   335.07626  6939.74540
  n-local   469.11447   446.99624   442.92585    -1.37183     7.26668     0.70860
  augment  3751.27409  3758.47541  3754.10023    -2.30307    -7.66807     0.58383
  Kinetic 14740.23138 14780.02355 14773.06010    -4.61368   -20.07708     6.74077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.89474    -1.69306     0.12791     0.28290     0.06519     0.47281
  in kB      -1.33822    -1.19578     0.09034     0.19980     0.04604     0.33394
  external pressure =       -0.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.47
      direct lattice vectors                 reciprocal lattice vectors
    13.937019730  0.058917769  0.103242347     0.071577623  0.042096549 -0.000571248
    -6.911953583 11.752047962 -0.035955702    -0.000358542  0.084880558 -0.000038413
     0.106324845  0.006701783 13.816413486    -0.000535793 -0.000093672  0.072381852

  length of vectors
    13.937526655 13.634039257 13.816824219     0.083040965  0.084881324  0.072383896


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.197E+03 -.386E+02 -.411E+01   0.206E+03 0.407E+02 0.472E+01   -.887E+01 -.225E+01 -.736E+00
   0.211E+03 -.378E+02 0.296E+03   -.209E+03 0.430E+02 -.289E+03   -.173E+01 -.521E+01 -.647E+01
   -.247E+02 -.315E+03 -.223E+03   0.261E+02 0.324E+03 0.230E+03   -.139E+01 -.859E+01 -.685E+01
   -.562E+03 0.386E+02 0.493E+03   0.578E+03 -.415E+02 -.511E+03   -.164E+02 0.280E+01 0.177E+02
   0.152E+03 0.244E+03 -.190E+03   -.151E+03 -.244E+03 0.189E+03   -.321E+00 0.153E+00 0.865E+00
   -.855E+01 -.305E+03 -.257E+03   0.554E+01 0.304E+03 0.259E+03   0.291E+01 0.733E+00 -.992E+00
   0.261E+03 0.833E+02 -.157E+03   -.252E+03 -.926E+02 0.154E+03   -.895E+01 0.924E+01 0.357E+01
   0.665E+02 0.246E+03 0.423E+03   -.760E+02 -.240E+03 -.416E+03   0.956E+01 -.563E+01 -.680E+01
   -.404E+02 0.346E+03 0.259E+03   0.402E+02 -.345E+03 -.257E+03   0.263E+00 -.755E+00 -.188E+01
   -.212E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.373E+00 0.845E+01 0.185E+01
   -.333E+02 0.298E+03 0.255E+03   0.417E+02 -.302E+03 -.251E+03   -.849E+01 0.397E+01 -.317E+01
   -.295E+03 0.430E+02 -.275E+03   0.293E+03 -.465E+02 0.267E+03   0.124E+01 0.347E+01 0.779E+01
   -.448E+02 -.263E+03 -.162E+03   0.410E+02 0.259E+03 0.165E+03   0.377E+01 0.382E+01 -.350E+01
   -.168E+02 0.208E+03 0.215E+03   0.134E+02 -.208E+03 -.214E+03   0.339E+01 -.265E+00 -.149E+01
   -.177E+03 -.283E+03 0.218E+03   0.177E+03 0.279E+03 -.221E+03   -.358E+00 0.352E+01 0.290E+01
   0.568E+02 0.225E+03 0.334E+03   -.554E+02 -.229E+03 -.334E+03   -.143E+01 0.346E+01 -.350E+00
   -.219E+03 0.120E+03 -.223E+03   0.218E+03 -.120E+03 0.229E+03   0.128E+01 -.734E+00 -.589E+01
   -.143E+03 -.713E+02 -.278E+03   0.144E+03 0.706E+02 0.273E+03   -.576E+00 0.699E+00 0.475E+01
   0.359E+03 -.491E+02 0.221E+03   -.361E+03 0.532E+02 -.210E+03   0.220E+01 -.410E+01 -.110E+02
   0.196E+03 -.822E+01 0.162E+03   -.195E+03 0.131E+02 -.165E+03   -.731E+00 -.488E+01 0.322E+01
   0.310E+02 -.295E+03 -.217E+03   -.422E+02 0.295E+03 0.222E+03   0.112E+02 0.119E+00 -.541E+01
   0.196E+03 0.182E+03 -.166E+03   -.198E+03 -.174E+03 0.170E+03   0.244E+01 -.818E+01 -.349E+01
   -.909E-01 -.267E+03 -.292E+03   0.762E+00 0.266E+03 0.289E+03   -.622E+00 0.118E+01 0.347E+01
   0.131E+03 0.166E+02 -.760E+02   -.131E+03 -.116E+02 0.754E+02   -.191E+00 -.513E+01 0.708E+00
   0.111E+03 0.523E+02 -.107E+03   -.110E+03 -.557E+02 0.105E+03   -.140E+01 0.342E+01 0.313E+01
   -.119E+03 -.827E+02 -.104E+03   0.119E+03 0.890E+02 0.105E+03   -.897E+00 -.641E+01 -.989E+00
   0.869E+02 -.853E+02 0.104E+03   -.877E+02 0.851E+02 -.101E+03   0.923E+00 0.987E-01 -.304E+01
   0.878E+02 -.754E+02 0.119E+03   -.873E+02 0.764E+02 -.124E+03   -.530E+00 -.791E+00 0.517E+01
   -.629E+02 0.761E+02 -.161E+03   0.645E+02 -.752E+02 0.160E+03   -.167E+01 -.930E+00 0.141E+01
   -.103E+03 0.716E+02 -.111E+03   0.103E+03 -.694E+02 0.110E+03   -.246E+00 -.223E+01 0.970E+00
   -.651E+02 0.885E+02 -.110E+03   0.650E+02 -.895E+02 0.108E+03   -.414E-01 0.106E+01 0.217E+01
   0.119E+03 0.201E+03 0.739E+02   -.121E+03 -.196E+03 -.764E+02   0.146E+01 -.523E+01 0.270E+01
   -.857E+01 -.563E+02 -.206E+02   0.415E+01 0.559E+02 0.257E+02   0.362E+01 0.783E-01 -.622E+01
   -.149E+03 -.321E+02 0.798E+02   0.154E+03 0.301E+02 -.790E+02   -.512E+01 0.196E+01 -.775E+00
   -.113E+03 -.492E+02 0.912E+02   0.113E+03 0.506E+02 -.918E+02   -.778E+00 -.129E+01 0.610E+00
   0.563E+02 -.800E+02 0.117E+03   -.556E+02 0.745E+02 -.122E+03   -.391E+00 0.537E+01 0.574E+01
   0.940E+02 0.454E+02 -.212E+02   -.920E+02 -.461E+02 0.250E+02   -.191E+01 0.751E+00 -.397E+01
   -.102E+03 0.192E+03 -.119E+03   0.136E+03 -.193E+03 0.121E+03   -.344E+02 0.113E+01 -.206E+01
   -.176E+03 0.210E+03 -.116E+03   0.192E+03 -.226E+03 0.113E+03   -.163E+02 0.167E+02 0.317E+01
   0.777E+02 -.133E+03 -.292E+03   -.578E+02 0.141E+03 0.317E+03   -.199E+02 -.757E+01 -.251E+02
   -.824E+02 -.152E+03 0.327E+03   0.103E+03 0.146E+03 -.349E+03   -.211E+02 0.601E+01 0.225E+02
   0.260E+03 0.255E+02 0.507E+03   -.255E+03 0.148E+01 -.544E+03   -.545E+01 -.271E+02 0.375E+02
   0.559E+02 -.145E+03 -.383E+03   -.353E+02 0.154E+03 0.411E+03   -.205E+02 -.811E+01 -.286E+02
   -.135E+03 -.111E+03 0.307E+03   0.164E+03 0.917E+02 -.321E+03   -.296E+02 0.195E+02 0.148E+02
   -.129E+03 -.230E+03 -.253E+03   0.142E+03 0.247E+03 0.262E+03   -.132E+02 -.171E+02 -.855E+01
   0.167E+03 -.202E+03 0.140E+03   -.184E+03 0.218E+03 -.139E+03   0.171E+02 -.161E+02 -.904E+00
   0.148E+03 -.231E+03 0.573E+02   -.160E+03 0.249E+03 -.476E+02   0.115E+02 -.181E+02 -.978E+01
   -.243E+03 -.433E+02 -.207E+03   0.250E+03 0.327E+02 0.216E+03   -.756E+01 0.106E+02 -.919E+01
   -.610E+02 -.154E+03 0.350E+03   0.829E+02 0.145E+03 -.374E+03   -.220E+02 0.967E+01 0.242E+02
   0.112E+03 0.104E+03 -.389E+03   -.127E+03 -.905E+02 0.419E+03   0.149E+02 -.139E+02 -.302E+02
   0.342E+02 0.126E+03 0.185E+03   -.635E+02 -.138E+03 -.200E+03   0.302E+02 0.122E+02 0.151E+02
   0.748E+02 0.136E+03 -.378E+03   -.969E+02 -.130E+03 0.406E+03   0.222E+02 -.639E+01 -.272E+02
   -.195E+03 0.179E+03 0.316E+03   0.191E+03 -.195E+03 -.339E+03   0.385E+01 0.159E+02 0.235E+02
   0.879E+02 0.139E+03 -.299E+03   -.111E+03 -.130E+03 0.317E+03   0.229E+02 -.877E+01 -.186E+02
   -.584E+02 0.172E+03 0.334E+03   0.386E+02 -.184E+03 -.359E+03   0.199E+02 0.127E+02 0.251E+02
   0.362E+02 -.264E+03 0.366E+02   -.494E+02 0.273E+03 -.354E+02   0.133E+02 -.833E+01 -.127E+01
   -.962E+02 -.197E+03 -.163E+03   0.954E+02 0.203E+03 0.175E+03   0.903E+00 -.610E+01 -.125E+02
   0.419E+03 -.519E+02 0.203E+03   -.449E+03 0.378E+02 -.213E+03   0.307E+02 0.142E+02 0.998E+01
   -.112E+03 0.367E+03 -.474E+02   0.138E+03 -.385E+03 0.627E+02   -.259E+02 0.189E+02 -.154E+02
   -.468E+03 -.259E+03 -.109E+03   0.465E+03 0.291E+03 0.136E+03   0.298E+01 -.327E+02 -.271E+02
   0.351E+03 0.746E+02 0.144E+03   -.375E+03 -.102E+03 -.149E+03   0.244E+02 0.272E+02 0.542E+01
   -.189E+03 0.312E+03 0.831E+02   0.223E+03 -.325E+03 -.856E+02   -.341E+02 0.133E+02 0.249E+01
   0.418E+03 0.395E+02 -.131E+03   -.440E+03 -.419E+02 0.144E+03   0.225E+02 0.234E+01 -.130E+02
   0.541E+01 0.373E+03 -.125E+03   0.113E+02 -.388E+03 0.151E+03   -.167E+02 0.150E+02 -.256E+02
   0.758E+02 -.363E+03 0.486E+02   -.986E+02 0.377E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.882E+02 -.119E+02   0.421E+03 -.732E+02 -.181E+01   -.259E+02 -.149E+02 0.137E+02
   0.143E+03 -.336E+03 -.623E+00   -.174E+03 0.351E+03 -.818E+01   0.311E+02 -.147E+02 0.884E+01
   0.764E+02 -.376E+03 0.102E+03   -.102E+03 0.393E+03 -.124E+03   0.257E+02 -.174E+02 0.217E+02
   -.317E+03 -.887E+02 -.210E+03   0.336E+03 0.119E+03 0.220E+03   -.188E+02 -.309E+02 -.985E+01
   -.219E+03 -.127E+03 -.160E+03   0.231E+03 0.150E+03 0.156E+03   -.121E+02 -.222E+02 0.456E+01
   0.285E+03 0.396E+03 -.193E+03   -.289E+03 -.431E+03 0.204E+03   0.350E+01 0.351E+02 -.113E+02
   0.626E+02 0.215E+03 0.111E+03   -.612E+02 -.221E+03 -.118E+03   -.139E+01 0.563E+01 0.773E+01
   0.630E+02 0.115E+03 0.237E+03   -.825E+02 -.103E+03 -.240E+03   0.195E+02 -.116E+02 0.368E+01
   -.985E+02 -.229E+03 -.429E+03   0.108E+03 0.237E+03 0.453E+03   -.957E+01 -.769E+01 -.241E+02
   -.552E+02 -.344E+03 -.327E+03   0.577E+02 0.359E+03 0.340E+03   -.246E+01 -.151E+02 -.136E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.618E+01 0.297E+03 0.277E+03   -.292E+02 -.316E+03 -.296E+03   0.232E+02 0.196E+02 0.199E+02
   0.107E+02 0.830E+02 0.129E+03   -.168E+01 -.123E+03 -.131E+03   -.902E+01 0.402E+02 0.235E+01
   0.238E+02 0.223E+03 -.394E+03   -.319E+02 -.221E+03 0.427E+03   0.819E+01 -.157E+01 -.324E+02
   0.449E+02 0.320E+03 0.384E+03   -.484E+02 -.333E+03 -.402E+03   0.365E+01 0.131E+02 0.180E+02
   0.235E+03 -.636E+01 -.255E+03   -.241E+03 -.160E+02 0.284E+03   0.661E+01 0.225E+02 -.288E+02
   -.165E+03 -.122E+03 0.314E+03   0.186E+03 0.996E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.385E+03   0.171E+03 0.162E+03 -.415E+03   -.208E+02 0.893E+01 0.308E+02
   -.137E+02 -.909E+02 -.401E+03   0.355E+02 0.880E+02 0.428E+03   -.220E+02 0.300E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.953E+01 0.113E+02 0.257E+02
   0.209E+03 -.181E+02 0.297E+03   -.205E+03 0.399E+02 -.314E+03   -.409E+01 -.218E+02 0.166E+02
   -.130E+03 0.310E+02 -.403E+03   0.124E+03 -.507E+02 0.427E+03   0.544E+01 0.198E+02 -.236E+02
   0.226E+03 -.388E+02 0.248E+03   -.224E+03 0.666E+02 -.253E+03   -.159E+01 -.281E+02 0.539E+01
   0.196E+03 0.829E+02 0.296E+03   -.194E+03 -.704E+02 -.308E+03   -.206E+01 -.124E+02 0.124E+02
   -.202E+03 0.394E+02 -.301E+03   0.197E+03 -.653E+02 0.315E+03   0.542E+01 0.260E+02 -.145E+02
   -.287E+03 0.347E+02 -.276E+03   0.292E+03 -.601E+02 0.284E+03   -.442E+01 0.254E+02 -.865E+01
   0.119E+03 -.405E+03 -.180E+02   -.122E+03 0.427E+03 0.217E+02   0.252E+01 -.222E+02 -.367E+01
   0.224E+03 -.440E+03 0.451E+02   -.233E+03 0.464E+03 -.480E+02   0.825E+01 -.235E+02 0.300E+01
   0.103E+03 0.150E+03 -.641E+02   -.101E+03 -.153E+03 0.414E+02   -.198E+01 0.239E+01 0.227E+02
   -.859E+02 -.205E+03 -.202E+03   0.774E+02 0.225E+03 0.177E+03   0.852E+01 -.207E+02 0.260E+02
   0.736E+02 0.783E+02 -.543E+02   -.684E+02 -.675E+02 0.282E+02   -.515E+01 -.108E+02 0.261E+02
   0.295E+03 0.287E+03 0.987E+02   -.312E+03 -.296E+03 -.110E+03   0.170E+02 0.945E+01 0.118E+02
   -.323E+03 -.677E+02 -.354E+02   0.344E+03 0.792E+02 0.123E+02   -.212E+02 -.116E+02 0.231E+02
   -.358E+03 -.128E+03 -.246E+02   0.377E+03 0.144E+03 0.100E+01   -.183E+02 -.160E+02 0.238E+02
   -.161E+02 -.257E+03 -.862E+02   0.154E+02 0.276E+03 0.642E+02   0.755E+00 -.190E+02 0.222E+02
   0.311E+03 0.744E+02 0.333E+02   -.326E+03 -.866E+02 -.714E+01   0.149E+02 0.123E+02 -.263E+02
   -.185E+02 0.234E+03 -.285E+02   0.225E+02 -.228E+03 0.504E+02   -.402E+01 -.625E+01 -.221E+02
   0.305E+03 0.107E+03 0.173E+03   -.322E+03 -.121E+03 -.168E+03   0.170E+02 0.145E+02 -.511E+01
   0.300E+03 0.507E+01 0.445E+02   -.329E+03 -.152E+02 -.479E+02   0.288E+02 0.102E+02 0.337E+01
   -.239E+03 0.453E+03 -.760E+02   0.248E+03 -.476E+03 0.843E+02   -.914E+01 0.234E+02 -.834E+01
   -.636E+02 0.450E+03 0.341E+02   0.674E+02 -.476E+03 -.292E+02   -.388E+01 0.266E+02 -.496E+01
   -.180E+03 -.262E+03 0.561E+01   0.198E+03 0.275E+03 0.233E+02   -.179E+02 -.129E+02 -.283E+02
   -.180E+03 -.241E+03 0.553E+02   0.182E+03 0.255E+03 -.322E+02   -.122E+01 -.137E+02 -.232E+02
   -.435E+02 -.998E+02 0.590E+02   0.388E+02 0.883E+02 -.399E+02   0.467E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.698E+01 0.653E+01 0.431E+02   -.142E-12 -.156E-12 0.561E-12   0.703E+01 -.636E+01 -.429E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05522      7.25039      7.98573        -0.021631     -0.119470     -0.130363
     -1.22715      2.72083     12.19705         0.061016     -0.031614     -0.105471
     -1.59110      2.77482      1.44051        -0.010339      0.007892     -0.029128
      3.20244     10.20380      5.68415        -0.022547     -0.023462      0.014036
      4.01857      3.78742      6.27045         0.016662     -0.058055      0.012829
     -1.33922     10.57757     10.70857        -0.101743      0.024324      0.062220
      5.22043      9.27962      1.67066         0.059977     -0.006972     -0.051926
      8.38111      1.35811      2.98899         0.004805      0.038128      0.007652
      8.67212      9.04010     12.59270        -0.018248      0.004230     -0.038919
     -3.77210     11.62846     12.57359        -0.044498      0.022236      0.004731
      5.59916      8.99994     12.37339        -0.040945      0.034767      0.049442
      8.37147      9.19966      1.75819         0.007107      0.005841     -0.038523
      1.44340      2.74868      1.70103        -0.043872     -0.006072     -0.023122
     -1.33640      5.10526      7.51402        -0.048673      0.025119      0.021965
      9.85720      4.08184      3.20854         0.048305      0.009265     -0.013770
      5.43158      1.41917      2.94917        -0.024072     -0.029976     -0.012655
      1.69008      5.29605     10.76479        -0.042168     -0.065610      0.041468
      8.60709      1.25681      5.88317         0.008426      0.004834      0.006196
     -1.54448     10.53597      7.69831         0.010981     -0.014146     -0.018656
      5.35315      6.79462      3.36467         0.014194      0.012337     -0.041795
      1.77277     10.63373     10.85582        -0.038744      0.021687      0.023744
     -2.79439      7.90322     10.64829         0.019125     -0.013984     -0.005304
      8.62738      6.30225      6.38402         0.049401      0.013977      0.011212
     -1.37510      5.22447     10.73590        -0.050204      0.059740      0.105284
      5.66955      1.34331      6.15381        -0.197921     -0.192216      0.077365
      5.59856      6.50572      6.54010        -0.152967      0.254599      0.153811
     -2.92356      7.70216      7.49322         0.009799     -0.119932      0.037154
      3.78714      4.00921      3.18776         0.056648      0.246844      0.033649
      3.11286      8.00775     10.97448         0.065595      0.005073     -0.049442
     10.31560      3.84565      6.24303        -0.052133      0.145961     -0.111312
      2.99364      0.08473      1.87302        -0.155140      0.052246      0.041444
      1.69638      4.99547      7.47860        -0.047392     -0.021412      0.047453
      1.65541     10.38173      7.67958        -0.935805     -0.297132     -0.931040
      1.79808      2.65856     12.28775         0.057113     -0.079323      0.031721
      8.33301      6.57297      3.20798        -0.072638      0.189219     -0.005854
     11.13842      0.07197     12.18107         0.323387     -0.311507      0.030629
     10.83740      0.22509      1.37838         0.198374      0.020569     -0.012911
     12.04750      1.15456      1.44816        -0.098909     -0.079869     -0.020129
     -1.42957      8.95533     10.55755         0.014314      0.014446      0.014599
      0.03550      5.37755     11.29382         0.011323     -0.005816      0.008498
     -1.88456      6.66681      6.97470        -0.025283      0.004552      0.017299
      2.21166      6.19229      6.69567         0.019703     -0.009369      0.044869
      7.09069      1.48594      6.71986         0.086098      0.019226      0.013045
      5.18602     10.71295     11.87383        -0.220623      0.251529      0.020488
      6.71945      9.72974      1.94030        -0.054717      0.002591      0.021573
     -5.13668     10.60602     12.58182        -0.001437     -0.023083     -0.000509
      8.61457      2.88597      3.39497        -0.018370     -0.062227     -0.007188
      4.97678      5.03998      6.57252         0.040110      0.018896      0.012126
      4.75619      3.01484      2.57551         0.018690     -0.021397     -0.009192
      2.36521      9.17884     11.63939         0.013018     -0.022561     -0.055380
      0.20531     10.16783      7.36335         0.743354      0.082896      0.132542
      9.28782      4.76362      6.91422         0.037236     -0.050506     -0.014585
      0.30815      2.40012     11.78975        -0.095329      0.003474     -0.008857
      1.97388      1.18910      2.23158         0.089876     -0.094975     -0.014706
      6.89890      6.36901      2.68318         0.068743     -0.001399      0.013455
     11.08986      3.48373      2.19716        -0.021898      0.002980     -0.000456
     -2.36093     11.15614     11.78086         0.092379     -0.037234     -0.082822
     -1.89405      3.81180     11.20019        -0.002064     -0.025946      0.006382
     11.62084      3.86223      7.02932         0.037291     -0.012818      0.035012
      4.82609      7.40613      7.47609         0.222900     -0.188914     -0.200732
     -1.85869     11.75938      6.46199         0.058177      0.192101     -0.082539
      4.58307      8.01337     11.33047        -0.130517     -0.022091     -0.041918
      4.65890      8.21572      2.72707        -0.002645      0.015200      0.003225
      4.20644      0.21953      2.81016         0.064557      0.035464      0.030071
     -4.22530      7.53011      6.69943        -0.010389     -0.014082     -0.012031
      2.31421      3.84721     11.48519         0.001886      0.052707     -0.026503
      2.41918      3.94084      2.55080         0.024729      0.009260      0.015331
      9.89032      0.10919     11.34803        -0.122997     -0.003599     -0.091305
      8.76105      8.01611      3.03149        -0.026791     -0.153067      0.037531
      2.33256     11.47494      6.67455         0.030969     -0.007608      0.036736
      2.65145      3.78343      7.16613        -0.069630      0.058744      0.044219
     -4.15672      8.38112     11.49639        -0.034745      0.015648      0.035405
      9.58039      0.85947      1.92132        -0.084877      0.039034      0.040840
     -0.19765      2.96121      2.14550         0.028360      0.008503      0.007108
      0.17056     11.00321     11.12586         0.059292     -0.002295     -0.017428
     -2.29814      6.27945     11.25426         0.037088     -0.051060     -0.018611
      0.29223      4.61591      7.06360         0.135631     -0.001750      0.025520
      2.48887      9.24217      6.91853         0.009841      0.097759      0.029541
      4.79366      2.46354      6.80740         0.035151     -0.012256     -0.023434
      7.20275      8.67664     12.02145         0.084450     -0.004471     -0.008057
      4.22080     10.66550      2.02246        -0.017878      0.041656      0.004065
      2.59921      1.44842     11.94227        -0.026342      0.041516      0.014096
      9.27370      5.58193      2.52703         0.026964     -0.046400     -0.024898
      7.01806      6.37728      7.05611        -0.074717      0.005269     -0.002340
      6.98112      1.08654      2.28573         0.021480      0.007739     -0.005900
     -2.37999      9.09933      7.21267         0.011504      0.051409     -0.018305
      2.51152      6.66415     11.39710         0.016456      0.082025     -0.000680
      4.30134      5.42301      3.14587        -0.097167     -0.228017     -0.003051
     11.84184      1.42759     12.03053         0.015788      0.056134      0.000471
     -4.53182     10.48437      2.08400         0.028931      0.037998      0.003077
      9.80674      2.39954      6.29096        -0.042173     -0.076175     -0.000035
     -1.38440      3.20866     13.68772        -0.004400      0.014106      0.075722
     -1.66140     11.20601      9.23213         0.003982      0.001510      0.027676
     -1.31221      5.13842      9.23107         0.003607     -0.019400     -0.088181
      2.89474      8.22893      9.47199        -0.005634      0.086816      0.257809
      5.72185      1.61012      4.67648         0.019289      0.022665     -0.023155
      4.86752      8.93738      0.15855         0.018909      0.019403      0.053864
      3.47880      0.31108      0.45034         0.019185      0.001238     -0.023207
     10.57589      4.29505      4.81130        -0.014811     -0.030082      0.091650
      5.51701      6.98950      5.10581         0.014543     -0.034373      0.136351
     -3.20440      7.46945      8.96161         0.005605      0.006663     -0.042788
      1.80267      5.26305      8.99443        -0.007683     -0.024512     -0.130760
      3.59663      3.63058      4.72228         0.010472      0.009767     -0.060892
      3.68979     11.74347     13.64410        -0.021368     -0.009792     -0.012460
      8.73372      8.44374      0.27503        -0.014961      0.010665      0.023398
      8.62537      0.48048      4.34428        -0.002062      0.013745     -0.008997
      2.06014     10.70724      9.05002         0.195933      0.145292      0.700538
      1.73751      2.98214     13.77342        -0.006736      0.001079     -0.012260
      8.33476      6.21419      4.70059        -0.009899     -0.012560     -0.033655
 -----------------------------------------------------------------------------------
    total drift:                                0.053108      0.173278      0.182520


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.84162352 eV

  energy  without entropy=    -1001.84162352  energy(sigma->0) =    -1001.84162352
 
 d Force =-0.1644960E-01[-0.436E-01, 0.107E-01]  d Energy =-0.1664842E-01 0.199E-03
 d Force = 0.4163998E+01[ 0.396E+01, 0.437E+01]  d Ewald  = 0.4364661E+01-0.201E+00


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


    POTLOK:  cpu time      2.3268: real time      2.3367


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


 stress matrix after NEB project (eV)
     -1.89474      0.28034      0.47281
      0.28290     -1.69306      0.06402
      0.47222      0.06519      0.12791
  FORCES: max atom, RMS     1.353090    0.203746
  FORCE total and by dimension    2.127176    0.935805
  Stress total and by dimension    2.662028    1.894745
 Steepest descent step on ions:
 trial-energy change:    0.016648  1 .order    0.016712   -0.010816    0.044241
  (g-gl).g = 0.108E-01      g.g   = 0.108E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.107E-01   g(Stress)= 0.151E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.19756  (harmonic =   0.19646) maximal distance =0.00164087
 next E    = -1001.859341   (d E  =  -0.00107)


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


    WAVPRE:  cpu time      0.0193: real time      0.0195
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44330.12 KBytes
  max/ min on nodes  :       1655.26        994.34

    ORTHCH:  cpu time      0.1752: real time      0.1758
    POTLOK:  cpu time      2.2950: real time      2.3016
    EDDIAG:  cpu time      0.5377: real time      0.5390
     LOOP+:  cpu time    284.8537: real time    285.6475


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




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


    TRIAL :  cpu time      3.0588: real time      3.0675
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0674: real time      3.0761

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1262968E-01  (-0.2521356E+00)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9219966 magnetization       0.6296926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63981.72571237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.49856773
  PAW double counting   =     84613.95286150   -92050.21104081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.03289232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85424801 eV

  energy without entropy =    -1001.85424801  energy(sigma->0) =    -1001.85424801


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




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


    TRIAL :  cpu time      3.2349: real time      3.2442
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2360: real time      3.2457

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.7355253E-02  (-0.7355250E-02)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9219966 magnetization       0.6296926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63981.72571237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.49856773
  PAW double counting   =     84613.95286150   -92050.21104081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.04024757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.86160326 eV

  energy without entropy =    -1001.86160326  energy(sigma->0) =    -1001.86160326


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




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


    TRIAL :  cpu time      3.7864: real time      3.7973
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.7876: real time      3.7988

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) :-0.6231297E-03  (-0.6231272E-03)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9219966 magnetization       0.6296926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63981.72571237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.49856773
  PAW double counting   =     84613.95286150   -92050.21104081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.04087070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.86222639 eV

  energy without entropy =    -1001.86222639  energy(sigma->0) =    -1001.86222639


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




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


    TRIAL :  cpu time      3.2815: real time      3.2907
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2828: real time      3.2922

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.3848255E-04  (-0.3848509E-04)
 number of electron     770.9999972 magnetization       1.0000002
 augmentation part      163.9219966 magnetization       0.6296926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63981.72571237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.49856773
  PAW double counting   =     84613.95286150   -92050.21104081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.04090918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.86226487 eV

  energy without entropy =    -1001.86226487  energy(sigma->0) =    -1001.86226487


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




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


    TRIAL :  cpu time      2.5836: real time      2.5910
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1711: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      2.7563: real time      2.7645

 eigenvalue-minimisations  :  2410
 total energy-change (2. order) :-0.9014562E-05  (-0.9012737E-05)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9394048 magnetization       0.6311317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63981.72571237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.49856773
  PAW double counting   =     84613.95286150   -92050.21104081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.04091820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.86227389 eV

  energy without entropy =    -1001.86227389  energy(sigma->0) =    -1001.86227389


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




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


    POTLOK:  cpu time      0.4742: real time      0.4756
    SETDIJ:  cpu time      1.7652: real time      1.7699
    TRIAL :  cpu time      2.0297: real time      2.0384
    CORREC:  cpu time      3.1688: real time      3.1778
    CHARGE:  cpu time      0.1741: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      7.6133: real time      7.6376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6586025E-02  (-0.4537073E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9442707 magnetization       0.6313581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63972.40100869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.01631658
  PAW double counting   =     84649.48763303   -92086.38800019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21693.23459685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85568786 eV

  energy without entropy =    -1001.85568786  energy(sigma->0) =    -1001.85568786


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




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


    POTLOK:  cpu time      0.5082: real time      0.5096
    SETDIJ:  cpu time      1.8461: real time      1.8512
    TRIAL :  cpu time      1.9757: real time      1.9816
    CORREC:  cpu time      3.2754: real time      3.2846
    CHARGE:  cpu time      0.1513: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.7576: real time      7.7803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4657250E-03  (-0.1655143E-02)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9422292 magnetization       0.6312280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63973.53614808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.06389989
  PAW double counting   =     84649.98052443   -92087.37355942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21691.65483868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85615359 eV

  energy without entropy =    -1001.85615359  energy(sigma->0) =    -1001.85615359


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




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


    POTLOK:  cpu time      0.4696: real time      0.4708
    SETDIJ:  cpu time      1.8531: real time      1.8582
    TRIAL :  cpu time      1.9712: real time      1.9771
    CORREC:  cpu time      3.2084: real time      3.2178
    CHARGE:  cpu time      0.1674: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      7.6706: real time      7.6928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1575085E-02  (-0.7870023E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9460991 magnetization       0.6304401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63976.47179707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.22827619
  PAW double counting   =     84644.83281874   -92081.77687978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21689.33411501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85772867 eV

  energy without entropy =    -1001.85772867  energy(sigma->0) =    -1001.85772867


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




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


    POTLOK:  cpu time      0.4785: real time      0.4799
    SETDIJ:  cpu time      1.8293: real time      1.8344
    TRIAL :  cpu time      2.0262: real time      2.0321
    CORREC:  cpu time      3.4678: real time      3.4776
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.9522: real time      7.9750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7980251E-03  (-0.1394730E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9492144 magnetization       0.6301994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.92229408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.31379175
  PAW double counting   =     84641.96796014   -92078.85300075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.02895203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85852670 eV

  energy without entropy =    -1001.85852670  energy(sigma->0) =    -1001.85852670


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




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


    POTLOK:  cpu time      0.4604: real time      0.4617
    SETDIJ:  cpu time      1.8341: real time      1.8392
    TRIAL :  cpu time      2.0329: real time      2.0389
    CORREC:  cpu time      3.2544: real time      3.2637
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.7337: real time      7.7561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1452589E-03  (-0.2459093E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9541840 magnetization       0.6297847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63978.02408228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.31708493
  PAW double counting   =     84641.66617600   -92078.65146990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.83034897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85867196 eV

  energy without entropy =    -1001.85867196  energy(sigma->0) =    -1001.85867196


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




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


    POTLOK:  cpu time      0.5188: real time      0.5205
    SETDIJ:  cpu time      1.8512: real time      1.8561
    TRIAL :  cpu time      2.0279: real time      2.0338
    CORREC:  cpu time      3.2435: real time      3.2530
    CHARGE:  cpu time      0.1490: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.7914: real time      7.8143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2449672E-03  (-0.1266447E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9535259 magnetization       0.6298331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.61345345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28971061
  PAW double counting   =     84641.24086156   -92078.28984457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.15015934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85891692 eV

  energy without entropy =    -1001.85891692  energy(sigma->0) =    -1001.85891692


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




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


    POTLOK:  cpu time      0.4345: real time      0.4357
    SETDIJ:  cpu time      1.8967: real time      1.9019
    TRIAL :  cpu time      2.0411: real time      2.0472
    CORREC:  cpu time      3.2548: real time      3.2643
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.7775: real time      7.8000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232551E-03  (-0.7503082E-04)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9493820 magnetization       0.6300384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.35517144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.27189486
  PAW double counting   =     84641.23316883   -92078.21802688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.45487381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85904018 eV

  energy without entropy =    -1001.85904018  energy(sigma->0) =    -1001.85904018


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




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


    POTLOK:  cpu time      0.4355: real time      0.4365
    SETDIJ:  cpu time      1.8359: real time      1.8410
    TRIAL :  cpu time      2.0160: real time      2.0220
    CORREC:  cpu time      3.2930: real time      3.3025
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.7366: real time      7.7590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6699793E-04  (-0.6339654E-04)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9439601 magnetization       0.6301101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.31574252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.26681810
  PAW double counting   =     84641.44579914   -92078.32508396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.59486620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85910718 eV

  energy without entropy =    -1001.85910718  energy(sigma->0) =    -1001.85910718


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




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


    POTLOK:  cpu time      0.4633: real time      0.4646
    SETDIJ:  cpu time      1.8228: real time      1.8279
    TRIAL :  cpu time      1.9876: real time      1.9936
    CORREC:  cpu time      3.2435: real time      3.2526
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.6681: real time      7.6900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5831762E-04  (-0.4179326E-04)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9435582 magnetization       0.6299309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.26030690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.26384401
  PAW double counting   =     84641.55904492   -92078.28607714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.79963866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85916549 eV

  energy without entropy =    -1001.85916549  energy(sigma->0) =    -1001.85916549


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




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


    POTLOK:  cpu time      0.4462: real time      0.4476
    SETDIJ:  cpu time      1.8362: real time      1.8411
    TRIAL :  cpu time      1.9893: real time      1.9952
    CORREC:  cpu time     12.8767: real time     12.9132
    CHARGE:  cpu time      0.1701: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time     17.3194: real time     17.3689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3923758E-04  (-0.2934042E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9383249 magnetization       0.6288308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.28188088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.26637002
  PAW double counting   =     84641.46072871   -92078.21329691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.75509394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85920473 eV

  energy without entropy =    -1001.85920473  energy(sigma->0) =    -1001.85920473


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




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


    POTLOK:  cpu time      0.5212: real time      0.5227
    SETDIJ:  cpu time      1.8888: real time      1.8940
    TRIAL :  cpu time      2.0048: real time      2.0107
    CORREC:  cpu time      3.2764: real time      3.2859
    CHARGE:  cpu time      0.1641: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.8565: real time      7.8795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5735475E-03  (-0.6310963E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9385433 magnetization       0.6294467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.38815250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28554845
  PAW double counting   =     84640.03885274   -92076.99522143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.46362671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85863118 eV

  energy without entropy =    -1001.85863118  energy(sigma->0) =    -1001.85863118


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




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


    POTLOK:  cpu time      0.4428: real time      0.4441
    SETDIJ:  cpu time      1.8292: real time      1.8342
    TRIAL :  cpu time      2.0132: real time      2.0193
    CORREC:  cpu time      3.3156: real time      3.3249
    CHARGE:  cpu time      0.1504: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.7519: real time      7.7744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6276218E-03  (-0.1682246E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9384279 magnetization       0.6299785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.38922640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28261110
  PAW double counting   =     84640.03056445   -92076.96541395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.48176228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85925881 eV

  energy without entropy =    -1001.85925881  energy(sigma->0) =    -1001.85925881


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




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


    POTLOK:  cpu time      0.4444: real time      0.4457
    SETDIJ:  cpu time      1.8682: real time      1.8732
    TRIAL :  cpu time      2.0572: real time      2.0635
    CORREC:  cpu time      3.2348: real time      3.2440
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.7554: real time      7.7777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1579843E-03  (-0.2906462E-04)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9384342 magnetization       0.6300254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.29794391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.27562335
  PAW double counting   =     84639.94409070   -92076.79347278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.65168243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85941679 eV

  energy without entropy =    -1001.85941679  energy(sigma->0) =    -1001.85941679


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




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


    POTLOK:  cpu time      0.4377: real time      0.4389
    SETDIJ:  cpu time      1.8374: real time      1.8426
    TRIAL :  cpu time      1.9979: real time      2.0038
    CORREC:  cpu time      3.2817: real time      3.2938
    CHARGE:  cpu time      0.1687: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      7.7245: real time      7.7496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2060317E-04  (-0.1830131E-04)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9385231 magnetization       0.6299775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.23417967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.27155263
  PAW double counting   =     84639.88089371   -92076.66705222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.77462011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85943739 eV

  energy without entropy =    -1001.85943739  energy(sigma->0) =    -1001.85943739


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




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


    POTLOK:  cpu time      0.5217: real time      0.5231
    SETDIJ:  cpu time      1.8486: real time      1.8536
    TRIAL :  cpu time      2.0092: real time      2.0153
    CORREC:  cpu time      3.3028: real time      3.3122
    EDDIAG:  cpu time      0.5281: real time      0.5297
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      8.3589: real time      8.3830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8923264E-05  (-0.3260198E-05)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9385691 magnetization       0.6299253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33082520
  Ewald energy   TEWEN  =     -5691.94369854
  -Hartree energ DENC   =    -63977.19647685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.26894117
  PAW double counting   =     84639.83584231   -92076.57312711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.85859410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85944632 eV

  energy without entropy =    -1001.85944632  energy(sigma->0) =    -1001.85944632


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


  average scaling for gradient   0.4271


 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 -90.2736       2 -54.0379       3 -52.7429       4 -54.7975       5 -54.5553
       6 -50.7496       7 -51.8869       8 -52.7145       9 -50.1535      10-103.8367
      11-104.3816      12-103.9752      13-105.3738      14-105.9142      15-104.9370
      16-105.4337      17-106.0572      18-106.4572      19-105.4548      20-105.2534
      21-105.5584      22-104.1342      23-105.5288      24 -85.1089      25 -85.5652
      26 -85.1124      27 -84.5619      28 -85.3129      29 -84.4574      30 -84.9060
      31 -83.9994      32 -85.6113      33 -86.5258      34 -85.0403      35 -84.1712
      36 -85.9655      37 -86.3071      38-126.4546      39-122.8223      40-125.3935
      41-124.9965      42-125.3804      43-125.8812      44-125.4374      45-123.3063
      46-122.3571      47-124.1903      48-126.5174      49-125.3198      50-124.8914
      51-126.3658      52-125.1075      53-126.1753      54-124.4725      55-124.5678
      56-124.1189      57-122.5938      58-126.1754      59-125.1955      60-124.9216
      61-125.5109      62-124.5650      63-123.7203      64-124.4771      65-124.8473
      66-125.2417      67-125.2448      68-125.6850      69-124.1883      70-127.7466
      71-126.6104      72-122.4153      73-126.5533      74-124.1373      75-123.1529
      76-124.8302      77-125.7853      78-127.2875      79-126.5695      80-122.4188
      81-126.1301      82-124.6842      83-124.4238      84-125.2262      85-124.0835
      86-124.9601      87-125.0402      88-125.3526      89-126.8159      90-124.1723
      91-125.5705      92-125.5079      93-123.0889      94-125.4473      95-124.9020
      96-125.5903      97-123.4939      98-124.1182      99-124.9845     100-125.2765
     101-124.4641     102-126.0941     103-126.5139     104-127.2999     105-122.1910
     106-124.7588     107-126.3665     108-125.2633     109-124.7331
 
 
 
 E-fermi :  -0.7546     XC(G=0):  -6.7467     alpha+bet : -6.2010

 Fermi energy:        -0.7546396309

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7382      1.00000
      2    -140.5109      1.00000
      3    -139.9851      1.00000
      4    -138.6761      1.00000
      5    -138.6491      1.00000
      6    -137.8196      1.00000
      7    -136.6841      1.00000
      8    -136.0894      1.00000
      9    -118.3569      1.00000
     10    -107.2767      1.00000
     11    -106.8806      1.00000
     12    -106.7360      1.00000
     13    -106.3809      1.00000
     14    -106.3517      1.00000
     15    -106.2778      1.00000
     16    -106.2538      1.00000
     17    -106.1984      1.00000
     18    -106.0754      1.00000
     19    -105.7600      1.00000
     20    -105.2058      1.00000
     21    -104.9565      1.00000
     22    -104.7997      1.00000
     23    -104.6578      1.00000
     24     -95.0294      1.00000
     25     -94.9637      1.00000
     26     -94.8538      1.00000
     27     -94.7344      1.00000
     28     -94.7298      1.00000
     29     -94.7260      1.00000
     30     -94.2288      1.00000
     31     -94.1939      1.00000
     32     -94.1805      1.00000
     33     -92.9530      1.00000
     34     -92.9317      1.00000
     35     -92.8857      1.00000
     36     -92.8468      1.00000
     37     -92.8261      1.00000
     38     -92.8171      1.00000
     39     -92.1139      1.00000
     40     -91.9976      1.00000
     41     -91.9903      1.00000
     42     -90.9108      1.00000
     43     -90.9011      1.00000
     44     -90.8878      1.00000
     45     -90.3109      1.00000
     46     -90.3021      1.00000
     47     -90.2946      1.00000
     48     -74.8869      1.00000
     49     -74.3663      1.00000
     50     -73.3250      1.00000
     51     -67.0767      1.00000
     52     -66.9857      1.00000
     53     -66.9512      1.00000
     54     -66.6313      1.00000
     55     -66.6134      1.00000
     56     -66.5850      1.00000
     57     -66.4927      1.00000
     58     -66.4610      1.00000
     59     -66.4424      1.00000
     60     -66.1663      1.00000
     61     -66.1158      1.00000
     62     -66.0983      1.00000
     63     -66.0866      1.00000
     64     -66.0599      1.00000
     65     -66.0557      1.00000
     66     -66.0443      1.00000
     67     -66.0338      1.00000
     68     -66.0089      1.00000
     69     -65.9820      1.00000
     70     -65.9464      1.00000
     71     -65.9448      1.00000
     72     -65.9360      1.00000
     73     -65.9308      1.00000
     74     -65.9006      1.00000
     75     -65.8384      1.00000
     76     -65.8123      1.00000
     77     -65.7627      1.00000
     78     -65.5079      1.00000
     79     -65.4844      1.00000
     80     -65.4732      1.00000
     81     -64.9873      1.00000
     82     -64.9339      1.00000
     83     -64.8771      1.00000
     84     -64.7323      1.00000
     85     -64.6903      1.00000
     86     -64.6326      1.00000
     87     -64.5589      1.00000
     88     -64.5371      1.00000
     89     -64.4866      1.00000
     90     -64.4308      1.00000
     91     -64.3900      1.00000
     92     -64.3382      1.00000
     93     -26.3153      1.00000
     94     -25.9926      1.00000
     95     -25.2244      1.00000
     96     -24.9825      1.00000
     97     -24.9609      1.00000
     98     -24.6895      1.00000
     99     -24.6563      1.00000
    100     -24.4852      1.00000
    101     -24.3548      1.00000
    102     -24.2670      1.00000
    103     -23.9304      1.00000
    104     -23.8219      1.00000
    105     -23.7589      1.00000
    106     -23.7034      1.00000
    107     -23.5512      1.00000
    108     -23.5177      1.00000
    109     -23.4055      1.00000
    110     -23.3773      1.00000
    111     -23.3363      1.00000
    112     -23.1173      1.00000
    113     -23.0921      1.00000
    114     -22.9901      1.00000
    115     -22.9150      1.00000
    116     -22.7109      1.00000
    117     -22.6813      1.00000
    118     -22.5717      1.00000
    119     -22.5311      1.00000
    120     -22.3798      1.00000
    121     -22.3380      1.00000
    122     -22.3087      1.00000
    123     -22.3015      1.00000
    124     -22.2239      1.00000
    125     -22.1340      1.00000
    126     -22.0557      1.00000
    127     -22.0449      1.00000
    128     -22.0065      1.00000
    129     -21.9228      1.00000
    130     -21.8888      1.00000
    131     -21.8269      1.00000
    132     -21.7703      1.00000
    133     -21.7355      1.00000
    134     -21.6859      1.00000
    135     -21.6156      1.00000
    136     -21.6014      1.00000
    137     -21.5407      1.00000
    138     -21.5050      1.00000
    139     -21.4712      1.00000
    140     -21.3926      1.00000
    141     -21.3452      1.00000
    142     -21.2922      1.00000
    143     -21.2010      1.00000
    144     -21.1447      1.00000
    145     -21.0796      1.00000
    146     -21.0266      1.00000
    147     -21.0037      1.00000
    148     -20.8600      1.00000
    149     -20.8275      1.00000
    150     -20.7557      1.00000
    151     -20.5988      1.00000
    152     -20.5733      1.00000
    153     -20.4168      1.00000
    154     -20.2790      1.00000
    155     -20.2693      1.00000
    156     -19.8190      1.00000
    157     -19.6774      1.00000
    158     -19.5097      1.00000
    159     -19.2585      1.00000
    160     -19.0005      1.00000
    161     -18.8349      1.00000
    162     -18.5443      1.00000
    163     -18.4786      1.00000
    164     -18.3409      1.00000
    165     -14.4961      1.00000
    166     -13.6642      1.00000
    167     -13.2465      1.00000
    168     -12.9427      1.00000
    169     -12.3111      1.00000
    170     -12.2659      1.00000
    171     -12.1818      1.00000
    172     -12.0819      1.00000
    173     -11.8462      1.00000
    174     -11.6464      1.00000
    175     -11.4914      1.00000
    176     -11.3506      1.00000
    177     -11.2337      1.00000
    178     -11.1143      1.00000
    179     -10.9409      1.00000
    180     -10.8330      1.00000
    181     -10.6142      1.00000
    182     -10.5654      1.00000
    183     -10.4922      1.00000
    184     -10.3687      1.00000
    185     -10.3065      1.00000
    186     -10.1919      1.00000
    187     -10.0910      1.00000
    188     -10.0274      1.00000
    189      -9.9482      1.00000
    190      -9.8503      1.00000
    191      -9.7416      1.00000
    192      -9.6573      1.00000
    193      -9.5922      1.00000
    194      -9.4774      1.00000
    195      -9.4362      1.00000
    196      -9.3299      1.00000
    197      -9.2294      1.00000
    198      -9.2152      1.00000
    199      -9.1450      1.00000
    200      -9.1186      1.00000
    201      -9.0439      1.00000
    202      -8.9158      1.00000
    203      -8.8555      1.00000
    204      -8.7099      1.00000
    205      -8.6621      1.00000
    206      -8.5978      1.00000
    207      -8.5070      1.00000
    208      -8.4704      1.00000
    209      -8.4036      1.00000
    210      -8.3783      1.00000
    211      -8.3250      1.00000
    212      -8.2867      1.00000
    213      -8.2716      1.00000
    214      -8.2152      1.00000
    215      -8.1900      1.00000
    216      -8.1473      1.00000
    217      -8.0297      1.00000
    218      -8.0060      1.00000
    219      -7.9721      1.00000
    220      -7.9208      1.00000
    221      -7.8964      1.00000
    222      -7.8206      1.00000
    223      -7.6631      1.00000
    224      -7.6144      1.00000
    225      -7.5515      1.00000
    226      -7.5093      1.00000
    227      -7.4111      1.00000
    228      -7.3014      1.00000
    229      -7.2757      1.00000
    230      -7.1929      1.00000
    231      -7.1703      1.00000
    232      -7.1531      1.00000
    233      -7.1047      1.00000
    234      -7.0750      1.00000
    235      -7.0012      1.00000
    236      -6.9317      1.00000
    237      -6.9277      1.00000
    238      -6.8861      1.00000
    239      -6.8012      1.00000
    240      -6.7369      1.00000
    241      -6.6896      1.00000
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    250      -6.3345      1.00000
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    252      -6.3002      1.00000
    253      -6.2487      1.00000
    254      -6.1607      1.00000
    255      -6.1068      1.00000
    256      -6.1013      1.00000
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    258      -5.9872      1.00000
    259      -5.9855      1.00000
    260      -5.9506      1.00000
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    263      -5.8650      1.00000
    264      -5.8143      1.00000
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    271      -5.5851      1.00000
    272      -5.5021      1.00000
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    274      -5.4513      1.00000
    275      -5.4407      1.00000
    276      -5.4132      1.00000
    277      -5.4091      1.00000
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    280      -5.3205      1.00000
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    288      -5.1060      1.00000
    289      -5.0866      1.00000
    290      -5.0556      1.00000
    291      -5.0154      1.00000
    292      -4.9684      1.00000
    293      -4.9560      1.00000
    294      -4.9253      1.00000
    295      -4.8916      1.00000
    296      -4.8655      1.00000
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    300      -4.8111      1.00000
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    302      -4.7669      1.00000
    303      -4.7532      1.00000
    304      -4.7098      1.00000
    305      -4.6823      1.00000
    306      -4.6622      1.00000
    307      -4.6415      1.00000
    308      -4.6109      1.00000
    309      -4.5899      1.00000
    310      -4.5639      1.00000
    311      -4.5428      1.00000
    312      -4.4901      1.00000
    313      -4.4492      1.00000
    314      -4.4198      1.00000
    315      -4.3948      1.00000
    316      -4.3553      1.00000
    317      -4.3348      1.00000
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    319      -4.2790      1.00000
    320      -4.2681      1.00000
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    384      -1.2679      1.00000
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    387       0.6899      0.00000
    388       2.4339      0.00000
    389       3.2981      0.00000
    390       3.9068      0.00000
    391       4.2730      0.00000
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    460       7.9346      0.00000
    461       7.9822      0.00000
    462       8.0038      0.00000
    463       8.0257      0.00000
    464       8.0608      0.00000
    465       8.0659      0.00000
    466       8.1013      0.00000
    467       8.1211      0.00000
    468       8.1316      0.00000
    469       8.1600      0.00000
    470       8.2135      0.00000
    471       8.2533      0.00000
    472       8.2684      0.00000
    473       8.3040      0.00000
    474       8.3098      0.00000
    475       8.3438      0.00000
    476       8.3500      0.00000
    477       8.3979      0.00000
    478       8.4330      0.00000
    479       8.4495      0.00000
    480       8.4867      0.00000
    481       8.5199      0.00000
    482       8.5480      0.00000
    483       8.5638      0.00000
    484       8.6207      0.00000
    485       8.6346      0.00000
    486       8.6409      0.00000
    487       8.6858      0.00000
    488       8.7081      0.00000
    489       8.7304      0.00000
    490       8.7494      0.00000
    491       8.7836      0.00000
    492       8.8184      0.00000
    493       8.8572      0.00000
    494       8.8674      0.00000
    495       8.9275      0.00000
    496       8.9976      0.00000
    497       9.0081      0.00000
    498       9.0487      0.00000
    499       9.0671      0.00000
    500       9.1132      0.00000
    501       9.1629      0.00000
    502       9.1733      0.00000
    503       9.2284      0.00000
    504       9.2390      0.00000
    505       9.2730      0.00000
    506       9.3086      0.00000
    507       9.3451      0.00000
    508       9.3758      0.00000
    509       9.4033      0.00000
    510       9.4278      0.00000
    511       9.4678      0.00000
    512       9.4800      0.00000
    513       9.5004      0.00000
    514       9.5448      0.00000
    515       9.5737      0.00000
    516       9.6277      0.00000
    517       9.6821      0.00000
    518       9.6996      0.00000
    519       9.7186      0.00000
    520       9.7778      0.00000
 Fermi energy:        -0.7546396309

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7382      1.00000
      2    -140.5110      1.00000
      3    -139.9851      1.00000
      4    -138.6761      1.00000
      5    -138.6491      1.00000
      6    -137.8196      1.00000
      7    -136.6841      1.00000
      8    -136.0894      1.00000
      9    -117.0777      1.00000
     10    -107.2767      1.00000
     11    -106.8807      1.00000
     12    -106.7360      1.00000
     13    -106.3809      1.00000
     14    -106.3517      1.00000
     15    -106.2778      1.00000
     16    -106.2538      1.00000
     17    -106.1984      1.00000
     18    -106.0754      1.00000
     19    -105.7600      1.00000
     20    -105.2058      1.00000
     21    -104.9565      1.00000
     22    -104.7997      1.00000
     23    -104.6578      1.00000
     24     -95.0296      1.00000
     25     -94.9638      1.00000
     26     -94.8538      1.00000
     27     -94.7345      1.00000
     28     -94.7298      1.00000
     29     -94.7260      1.00000
     30     -94.2288      1.00000
     31     -94.1939      1.00000
     32     -94.1805      1.00000
     33     -92.9530      1.00000
     34     -92.9317      1.00000
     35     -92.8857      1.00000
     36     -92.8468      1.00000
     37     -92.8261      1.00000
     38     -92.8171      1.00000
     39     -92.1139      1.00000
     40     -91.9976      1.00000
     41     -91.9903      1.00000
     42     -90.9108      1.00000
     43     -90.9011      1.00000
     44     -90.8878      1.00000
     45     -90.3109      1.00000
     46     -90.3021      1.00000
     47     -90.2946      1.00000
     48     -73.0226      1.00000
     49     -72.9754      1.00000
     50     -72.9120      1.00000
     51     -67.0767      1.00000
     52     -66.9857      1.00000
     53     -66.9512      1.00000
     54     -66.6313      1.00000
     55     -66.6134      1.00000
     56     -66.5850      1.00000
     57     -66.4927      1.00000
     58     -66.4610      1.00000
     59     -66.4424      1.00000
     60     -66.1663      1.00000
     61     -66.1158      1.00000
     62     -66.0982      1.00000
     63     -66.0866      1.00000
     64     -66.0600      1.00000
     65     -66.0556      1.00000
     66     -66.0443      1.00000
     67     -66.0338      1.00000
     68     -66.0089      1.00000
     69     -65.9820      1.00000
     70     -65.9464      1.00000
     71     -65.9448      1.00000
     72     -65.9360      1.00000
     73     -65.9308      1.00000
     74     -65.9006      1.00000
     75     -65.8384      1.00000
     76     -65.8123      1.00000
     77     -65.7627      1.00000
     78     -65.5079      1.00000
     79     -65.4844      1.00000
     80     -65.4732      1.00000
     81     -64.9872      1.00000
     82     -64.9339      1.00000
     83     -64.8771      1.00000
     84     -64.7323      1.00000
     85     -64.6903      1.00000
     86     -64.6326      1.00000
     87     -64.5589      1.00000
     88     -64.5371      1.00000
     89     -64.4866      1.00000
     90     -64.4308      1.00000
     91     -64.3900      1.00000
     92     -64.3382      1.00000
     93     -26.3147      1.00000
     94     -25.9925      1.00000
     95     -25.2155      1.00000
     96     -24.9746      1.00000
     97     -24.9575      1.00000
     98     -24.6893      1.00000
     99     -24.6525      1.00000
    100     -24.4647      1.00000
    101     -24.3547      1.00000
    102     -24.2668      1.00000
    103     -23.9009      1.00000
    104     -23.8109      1.00000
    105     -23.7583      1.00000
    106     -23.7030      1.00000
    107     -23.5509      1.00000
    108     -23.5163      1.00000
    109     -23.3971      1.00000
    110     -23.3770      1.00000
    111     -23.3344      1.00000
    112     -23.1172      1.00000
    113     -23.0917      1.00000
    114     -22.9895      1.00000
    115     -22.9101      1.00000
    116     -22.7072      1.00000
    117     -22.6801      1.00000
    118     -22.5594      1.00000
    119     -22.5123      1.00000
    120     -22.3791      1.00000
    121     -22.3379      1.00000
    122     -22.3086      1.00000
    123     -22.3014      1.00000
    124     -22.2230      1.00000
    125     -22.0556      1.00000
    126     -22.0505      1.00000
    127     -22.0400      1.00000
    128     -22.0007      1.00000
    129     -21.9217      1.00000
    130     -21.8826      1.00000
    131     -21.8225      1.00000
    132     -21.7680      1.00000
    133     -21.7340      1.00000
    134     -21.6729      1.00000
    135     -21.5911      1.00000
    136     -21.5385      1.00000
    137     -21.5104      1.00000
    138     -21.4930      1.00000
    139     -21.4709      1.00000
    140     -21.3905      1.00000
    141     -21.3112      1.00000
    142     -21.2012      1.00000
    143     -21.1856      1.00000
    144     -21.1443      1.00000
    145     -21.0783      1.00000
    146     -21.0266      1.00000
    147     -21.0035      1.00000
    148     -20.8600      1.00000
    149     -20.8274      1.00000
    150     -20.7557      1.00000
    151     -20.5986      1.00000
    152     -20.5733      1.00000
    153     -20.4168      1.00000
    154     -20.2789      1.00000
    155     -20.2693      1.00000
    156     -19.8188      1.00000
    157     -19.6774      1.00000
    158     -19.5096      1.00000
    159     -19.2585      1.00000
    160     -19.0005      1.00000
    161     -18.8349      1.00000
    162     -18.5442      1.00000
    163     -18.4785      1.00000
    164     -18.3409      1.00000
    165     -14.4961      1.00000
    166     -13.6614      1.00000
    167     -13.2464      1.00000
    168     -12.9426      1.00000
    169     -12.3023      1.00000
    170     -12.2657      1.00000
    171     -12.1731      1.00000
    172     -12.0758      1.00000
    173     -11.8454      1.00000
    174     -11.6454      1.00000
    175     -11.4909      1.00000
    176     -11.3502      1.00000
    177     -11.2325      1.00000
    178     -11.0991      1.00000
    179     -10.9390      1.00000
    180     -10.8240      1.00000
    181     -10.6126      1.00000
    182     -10.5639      1.00000
    183     -10.4880      1.00000
    184     -10.3669      1.00000
    185     -10.2879      1.00000
    186     -10.1892      1.00000
    187     -10.0897      1.00000
    188     -10.0228      1.00000
    189      -9.9391      1.00000
    190      -9.8227      1.00000
    191      -9.7340      1.00000
    192      -9.6538      1.00000
    193      -9.5790      1.00000
    194      -9.4726      1.00000
    195      -9.4346      1.00000
    196      -9.3269      1.00000
    197      -9.2213      1.00000
    198      -9.2028      1.00000
    199      -9.1390      1.00000
    200      -9.1129      1.00000
    201      -9.0415      1.00000
    202      -8.9105      1.00000
    203      -8.7659      1.00000
    204      -8.6598      1.00000
    205      -8.6396      1.00000
    206      -8.5690      1.00000
    207      -8.4907      1.00000
    208      -8.4608      1.00000
    209      -8.3926      1.00000
    210      -8.3738      1.00000
    211      -8.3181      1.00000
    212      -8.2700      1.00000
    213      -8.2580      1.00000
    214      -8.2027      1.00000
    215      -8.1490      1.00000
    216      -8.0907      1.00000
    217      -8.0251      1.00000
    218      -7.9996      1.00000
    219      -7.9298      1.00000
    220      -7.9163      1.00000
    221      -7.8909      1.00000
    222      -7.8183      1.00000
    223      -7.6617      1.00000
    224      -7.6133      1.00000
    225      -7.5504      1.00000
    226      -7.5071      1.00000
    227      -7.3980      1.00000
    228      -7.2982      1.00000
    229      -7.2691      1.00000
    230      -7.1865      1.00000
    231      -7.1604      1.00000
    232      -7.1465      1.00000
    233      -7.1003      1.00000
    234      -7.0408      1.00000
    235      -6.9804      1.00000
    236      -6.9281      1.00000
    237      -6.9200      1.00000
    238      -6.8313      1.00000
    239      -6.7770      1.00000
    240      -6.6919      1.00000
    241      -6.6847      1.00000
    242      -6.6292      1.00000
    243      -6.5825      1.00000
    244      -6.5512      1.00000
    245      -6.5151      1.00000
    246      -6.4833      1.00000
    247      -6.4773      1.00000
    248      -6.4394      1.00000
    249      -6.4263      1.00000
    250      -6.3325      1.00000
    251      -6.2945      1.00000
    252      -6.2657      1.00000
    253      -6.1593      1.00000
    254      -6.1532      1.00000
    255      -6.1022      1.00000
    256      -6.0405      1.00000
    257      -5.9883      1.00000
    258      -5.9796      1.00000
    259      -5.9586      1.00000
    260      -5.9240      1.00000
    261      -5.9019      1.00000
    262      -5.8802      1.00000
    263      -5.8124      1.00000
    264      -5.7997      1.00000
    265      -5.7898      1.00000
    266      -5.7330      1.00000
    267      -5.6834      1.00000
    268      -5.6703      1.00000
    269      -5.6094      1.00000
    270      -5.5932      1.00000
    271      -5.5738      1.00000
    272      -5.4910      1.00000
    273      -5.4664      1.00000
    274      -5.4447      1.00000
    275      -5.4337      1.00000
    276      -5.4100      1.00000
    277      -5.4073      1.00000
    278      -5.3506      1.00000
    279      -5.3211      1.00000
    280      -5.3017      1.00000
    281      -5.2603      1.00000
    282      -5.2365      1.00000
    283      -5.2136      1.00000
    284      -5.1890      1.00000
    285      -5.1518      1.00000
    286      -5.1436      1.00000
    287      -5.1108      1.00000
    288      -5.0891      1.00000
    289      -5.0671      1.00000
    290      -5.0473      1.00000
    291      -4.9865      1.00000
    292      -4.9573      1.00000
    293      -4.9248      1.00000
    294      -4.8906      1.00000
    295      -4.8719      1.00000
    296      -4.8536      1.00000
    297      -4.8288      1.00000
    298      -4.8143      1.00000
    299      -4.8059      1.00000
    300      -4.7890      1.00000
    301      -4.7765      1.00000
    302      -4.7646      1.00000
    303      -4.7134      1.00000
    304      -4.6937      1.00000
    305      -4.6643      1.00000
    306      -4.6526      1.00000
    307      -4.6018      1.00000
    308      -4.5855      1.00000
    309      -4.5578      1.00000
    310      -4.5388      1.00000
    311      -4.4868      1.00000
    312      -4.4536      1.00000
    313      -4.4176      1.00000
    314      -4.4128      1.00000
    315      -4.3739      1.00000
    316      -4.3316      1.00000
    317      -4.3267      1.00000
    318      -4.2788      1.00000
    319      -4.2493      1.00000
    320      -4.2418      1.00000
    321      -4.2243      1.00000
    322      -4.1988      1.00000
    323      -4.1632      1.00000
    324      -4.1441      1.00000
    325      -4.1274      1.00000
    326      -4.0948      1.00000
    327      -4.0409      1.00000
    328      -4.0206      1.00000
    329      -3.9986      1.00000
    330      -3.9832      1.00000
    331      -3.9420      1.00000
    332      -3.9326      1.00000
    333      -3.8865      1.00000
    334      -3.8519      1.00000
    335      -3.8278      1.00000
    336      -3.7931      1.00000
    337      -3.7413      1.00000
    338      -3.7097      1.00000
    339      -3.6739      1.00000
    340      -3.6606      1.00000
    341      -3.6191      1.00000
    342      -3.6044      1.00000
    343      -3.5688      1.00000
    344      -3.5545      1.00000
    345      -3.4980      1.00000
    346      -3.4709      1.00000
    347      -3.4274      1.00000
    348      -3.4210      1.00000
    349      -3.3764      1.00000
    350      -3.3393      1.00000
    351      -3.2418      1.00000
    352      -3.2251      1.00000
    353      -3.2092      1.00000
    354      -3.1845      1.00000
    355      -3.1439      1.00000
    356      -3.1273      1.00000
    357      -3.1003      1.00000
    358      -3.0208      1.00000
    359      -2.9806      1.00000
    360      -2.9427      1.00000
    361      -2.9108      1.00000
    362      -2.8467      1.00000
    363      -2.8325      1.00000
    364      -2.7935      1.00000
    365      -2.7671      1.00000
    366      -2.7450      1.00000
    367      -2.7215      1.00000
    368      -2.6954      1.00000
    369      -2.6696      1.00000
    370      -2.6389      1.00000
    371      -2.5408      1.00000
    372      -2.4831      1.00000
    373      -2.4713      1.00000
    374      -2.4474      1.00000
    375      -2.3752      1.00000
    376      -2.3031      1.00000
    377      -2.1849      1.00000
    378      -2.1213      1.00000
    379      -2.0270      1.00000
    380      -1.7717      1.00000
    381      -1.6627      1.00000
    382      -1.6043      1.00000
    383      -1.2679      1.00000
    384      -1.1250      1.00000
    385      -0.9901      1.00000
    386      -0.5324      0.00000
    387       0.6891      0.00000
    388       2.4360      0.00000
    389       3.3295      0.00000
    390       3.9133      0.00000
    391       4.3042      0.00000
    392       4.3617      0.00000
    393       4.8318      0.00000
    394       4.9160      0.00000
    395       4.9974      0.00000
    396       5.0998      0.00000
    397       5.1189      0.00000
    398       5.2793      0.00000
    399       5.3766      0.00000
    400       5.4639      0.00000
    401       5.4709      0.00000
    402       5.5910      0.00000
    403       5.6667      0.00000
    404       5.7308      0.00000
    405       5.8095      0.00000
    406       5.8427      0.00000
    407       5.9114      0.00000
    408       5.9640      0.00000
    409       5.9736      0.00000
    410       6.0029      0.00000
    411       6.1031      0.00000
    412       6.1557      0.00000
    413       6.2021      0.00000
    414       6.2448      0.00000
    415       6.2592      0.00000
    416       6.3782      0.00000
    417       6.4257      0.00000
    418       6.4597      0.00000
    419       6.4944      0.00000
    420       6.5010      0.00000
    421       6.5815      0.00000
    422       6.6392      0.00000
    423       6.7249      0.00000
    424       6.7378      0.00000
    425       6.7885      0.00000
    426       6.8036      0.00000
    427       6.8589      0.00000
    428       6.9050      0.00000
    429       6.9189      0.00000
    430       6.9700      0.00000
    431       6.9857      0.00000
    432       7.0565      0.00000
    433       7.0704      0.00000
    434       7.0895      0.00000
    435       7.1378      0.00000
    436       7.1837      0.00000
    437       7.2621      0.00000
    438       7.2857      0.00000
    439       7.3008      0.00000
    440       7.3584      0.00000
    441       7.3762      0.00000
    442       7.4090      0.00000
    443       7.4286      0.00000
    444       7.4580      0.00000
    445       7.5316      0.00000
    446       7.5725      0.00000
    447       7.5975      0.00000
    448       7.6001      0.00000
    449       7.6357      0.00000
    450       7.6514      0.00000
    451       7.6538      0.00000
    452       7.6988      0.00000
    453       7.7103      0.00000
    454       7.7688      0.00000
    455       7.7848      0.00000
    456       7.8091      0.00000
    457       7.8135      0.00000
    458       7.8672      0.00000
    459       7.9082      0.00000
    460       7.9382      0.00000
    461       7.9865      0.00000
    462       8.0067      0.00000
    463       8.0292      0.00000
    464       8.0634      0.00000
    465       8.0693      0.00000
    466       8.1088      0.00000
    467       8.1255      0.00000
    468       8.1349      0.00000
    469       8.1619      0.00000
    470       8.2167      0.00000
    471       8.2563      0.00000
    472       8.2790      0.00000
    473       8.3124      0.00000
    474       8.3193      0.00000
    475       8.3462      0.00000
    476       8.3544      0.00000
    477       8.4111      0.00000
    478       8.4405      0.00000
    479       8.4528      0.00000
    480       8.4900      0.00000
    481       8.5211      0.00000
    482       8.5519      0.00000
    483       8.5671      0.00000
    484       8.6226      0.00000
    485       8.6382      0.00000
    486       8.6474      0.00000
    487       8.6863      0.00000
    488       8.7116      0.00000
    489       8.7330      0.00000
    490       8.7513      0.00000
    491       8.7895      0.00000
    492       8.8230      0.00000
    493       8.8602      0.00000
    494       8.8704      0.00000
    495       8.9305      0.00000
    496       9.0008      0.00000
    497       9.0108      0.00000
    498       9.0546      0.00000
    499       9.0728      0.00000
    500       9.1183      0.00000
    501       9.1647      0.00000
    502       9.1788      0.00000
    503       9.2329      0.00000
    504       9.2419      0.00000
    505       9.2754      0.00000
    506       9.3109      0.00000
    507       9.3481      0.00000
    508       9.3828      0.00000
    509       9.4055      0.00000
    510       9.4312      0.00000
    511       9.4721      0.00000
    512       9.4818      0.00000
    513       9.5012      0.00000
    514       9.5485      0.00000
    515       9.5785      0.00000
    516       9.6309      0.00000
    517       9.6890      0.00000
    518       9.7027      0.00000
    519       9.7215      0.00000
    520       9.7797      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
-79.599  16.954 -16.827   0.059   0.034   0.009   0.052   0.029
 16.954   3.725  -6.534  -0.006  -0.008   0.006  -0.005  -0.007
-16.827  -6.534  15.602   0.010   0.011  -0.018   0.006   0.008
  0.059  -0.006   0.010 -75.945  -0.525  -0.214 -66.170  -0.439
  0.034  -0.008   0.011  -0.525 -76.348  -0.001  -0.439 -66.507
  0.009   0.006  -0.018  -0.214  -0.001 -76.310  -0.180  -0.001
  0.052  -0.005   0.006 -66.170  -0.439  -0.180 -57.706  -0.368
  0.029  -0.007   0.008  -0.439 -66.507  -0.001  -0.368 -57.988
  0.011   0.006  -0.021  -0.180  -0.001 -66.479  -0.151  -0.000
  0.022  -0.011   0.013   6.808  -0.299  -0.115   3.512  -0.271
  0.023  -0.000   0.012  -0.299   6.571   0.000  -0.271   3.296
 -0.002  -0.002  -0.029  -0.115   0.000   6.624  -0.104   0.002
 -0.228   0.050  -0.045   0.024   0.005   0.046   0.021   0.002
 -0.559   0.129  -0.128   0.017   0.039   0.005   0.013   0.036
 -0.135   0.037  -0.047  -0.030   0.022  -0.017  -0.026   0.021
 -0.001   0.000  -0.013   0.005   0.017   0.037   0.002   0.015
 -0.195   0.039  -0.022  -0.045   0.010   0.021  -0.040   0.007
  0.225  -0.029  -0.016  -0.025  -0.015  -0.037  -0.022  -0.011
  0.563  -0.077  -0.056  -0.019  -0.017  -0.015  -0.016  -0.017
  0.141  -0.024  -0.012   0.027  -0.000  -0.007   0.023  -0.003
 -0.006  -0.003   0.024  -0.015  -0.019  -0.052  -0.011  -0.016
  0.191  -0.020  -0.023   0.028  -0.017   0.019   0.025  -0.013
 -0.203  -0.009  -0.041   0.013   0.022   0.023   0.013   0.021
 -0.524  -0.026  -0.087   0.018  -0.006   0.022   0.018  -0.009
 -0.138  -0.006  -0.018  -0.021  -0.017   0.030  -0.018  -0.018
  0.011   0.010  -0.005   0.022   0.010   0.058   0.021   0.010
 -0.173  -0.013  -0.036  -0.008   0.020  -0.055  -0.003   0.018
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.005   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.019  -0.030  -0.016  -0.017  -0.029
  0.012   0.000  -0.039   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.034  -0.016  -0.024   0.008  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.006   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.022   0.012   0.013
  0.004   0.004  -0.001   0.041  -0.052   0.024   0.032  -0.044
  0.007   0.011  -0.009   0.064   0.199   0.090   0.056   0.166
 -0.004  -0.006   0.010   0.148   0.287   0.076   0.122   0.235
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.062   0.003
  0.014   0.013  -0.003   0.076   0.130  -0.015   0.066   0.112
 -0.002   0.008  -0.004  -0.216  -0.010  -0.149  -0.176  -0.011
 -0.013  -0.018  -0.002  -0.105  -0.087   0.152  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.501  16.708 -16.653   0.063   0.014   0.068   0.055   0.013
 16.708   3.725  -6.593  -0.007   0.001  -0.020  -0.005   0.001
-16.653  -6.593  15.519   0.015   0.000   0.025   0.009  -0.002
  0.063  -0.007   0.015 -75.298   0.034   0.011 -65.621   0.037
  0.014   0.001   0.000   0.034 -75.254   0.011   0.037 -65.575
  0.068  -0.020   0.025   0.011   0.011 -75.323   0.012   0.006
  0.055  -0.005   0.009 -65.621   0.037   0.012 -57.241   0.037
  0.013   0.001  -0.002   0.037 -65.575   0.006   0.037 -57.195
  0.059  -0.019   0.015   0.012   0.006 -65.631   0.012   0.003
  0.026  -0.012   0.005   7.274  -0.066  -0.026   3.915  -0.072
  0.001  -0.006  -0.003  -0.066   7.216   0.028  -0.072   3.849
  0.069   0.011  -0.023  -0.026   0.028   7.161  -0.028   0.032
  0.021   0.008  -0.005   0.036  -0.017   0.038   0.029  -0.015
  0.062   0.020  -0.016   0.011   0.058  -0.017   0.009   0.051
  0.043  -0.003   0.002  -0.017   0.042  -0.052  -0.015   0.037
  0.010  -0.017   0.015  -0.017   0.037  -0.026  -0.015   0.029
 -0.003   0.026  -0.026  -0.048  -0.018   0.091  -0.043  -0.015
  0.015  -0.010  -0.073  -0.041   0.011  -0.028  -0.037   0.010
  0.038  -0.029  -0.207  -0.010  -0.038   0.011  -0.008  -0.034
 -0.017  -0.005  -0.050   0.012  -0.024   0.039   0.010  -0.022
 -0.032   0.008   0.039   0.011  -0.046   0.025   0.010  -0.040
  0.050  -0.018  -0.086   0.031   0.017  -0.071   0.027   0.014
 -0.045  -0.014   0.041   0.040  -0.010   0.013   0.039  -0.008
 -0.115  -0.036   0.103   0.007   0.021  -0.010   0.007   0.015
 -0.003  -0.003   0.027  -0.002   0.010  -0.028  -0.001   0.006
  0.046   0.020  -0.007  -0.010   0.045  -0.026  -0.008   0.045
 -0.089  -0.030   0.039  -0.012  -0.017   0.053  -0.007  -0.016
 -0.002  -0.000   0.005  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.027   0.024   0.056
  0.003  -0.001  -0.009   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.016   0.020  -0.021   0.063   0.021  -0.019
 -0.009   0.002   0.024   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.003  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.003   0.011  -0.129  -0.242   0.138  -0.111  -0.218
 -0.007   0.001  -0.006  -0.200  -0.171  -0.184  -0.179  -0.156
 -0.019   0.001  -0.006  -0.109   0.083  -0.200  -0.095   0.075
  0.016   0.003   0.008  -0.184  -0.227   0.065  -0.165  -0.199
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.963   0.003   0.003  -0.056  -0.142  -0.005   0.061   0.150   0.001  -0.002  -0.003  -0.059  -0.166  -0.032   0.073
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000   0.000  -0.000   0.000   0.002   0.001   0.000
  0.002   0.003  -0.001   3.305   0.949   0.261  -1.396  -1.016  -0.279   0.039   0.025   0.007  -0.057  -0.042   0.015  -0.036
 -0.001  -0.056  -0.000   0.949   4.101  -0.069  -1.016  -2.247   0.074   0.025   0.061  -0.002  -0.079   0.017   0.050  -0.111
  0.003  -0.142  -0.001   0.261  -0.069   3.769  -0.278   0.074  -1.887   0.007  -0.002   0.052   0.048   0.092   0.001   0.030
 -0.002  -0.005   0.001  -1.396  -1.016  -0.278   1.495   1.086   0.296  -0.038  -0.027  -0.007   0.062   0.046  -0.016   0.039
  0.001   0.061   0.000  -1.016  -2.247   0.074   1.086   2.403  -0.079  -0.027  -0.062   0.002   0.086  -0.020  -0.055   0.120
 -0.003   0.150   0.001  -0.279   0.074  -1.887   0.296  -0.079   2.014  -0.007   0.002  -0.053  -0.052  -0.099   0.001  -0.031
 -0.000   0.001  -0.000   0.039   0.025   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002   0.000   0.025   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.001  -0.000
 -0.001  -0.059   0.000  -0.057  -0.079   0.048   0.062   0.086  -0.052  -0.002  -0.003   0.001   2.012  -0.068  -0.048  -0.049
 -0.002  -0.166   0.002  -0.042   0.017   0.092   0.046  -0.020  -0.099  -0.001   0.001   0.002  -0.068   1.801  -0.166  -0.181
 -0.001  -0.032   0.001   0.015   0.050   0.001  -0.016  -0.055   0.001   0.001   0.003  -0.001  -0.048  -0.166   1.907  -0.141
  0.000   0.073   0.000  -0.036  -0.111   0.030   0.039   0.120  -0.031  -0.002  -0.003  -0.000  -0.049  -0.181  -0.141   1.870
 -0.001  -0.115   0.000  -0.085   0.022   0.055   0.093  -0.023  -0.062  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.028   0.000   0.051   0.061   0.011  -0.056  -0.066  -0.012   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.100   0.000  -0.002  -0.058   0.053   0.003   0.063  -0.058   0.000  -0.002   0.002   0.010  -0.024   0.017   0.017
 -0.000   0.034   0.000  -0.032  -0.092   0.072   0.035   0.100  -0.078  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.011  -0.000   0.055   0.053   0.089  -0.060  -0.058  -0.096   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.018   0.048  -0.120  -0.020  -0.053   0.130   0.001   0.001  -0.003  -0.006  -0.014  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.007   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.004   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.001  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.017   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.007  -0.025  -0.000  -0.006   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.022  -0.038  -0.047   0.023   0.031   0.039  -0.001  -0.001  -0.001  -0.000  -0.005  -0.003  -0.005
 -0.001   0.021   0.000  -0.070  -0.125  -0.006   0.067   0.115   0.005  -0.002  -0.003  -0.000   0.003   0.006   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.006  -0.021  -0.006   0.003   0.017   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.015   0.001   0.011   0.013  -0.002  -0.000  -0.000   0.000  -0.001  -0.002  -0.003   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.043  -0.045  -0.035  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.027  -0.044  -0.016  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.020  -0.001   0.003  -0.033   0.090  -0.003   0.037  -0.101   0.000  -0.001   0.003  -0.016  -0.066  -0.056  -0.069
  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   0.003   0.000   0.011  -0.004   0.023  -0.003   0.010  -0.023   0.002   0.001   0.001   0.005  -0.018  -0.009  -0.026
 -0.001  -0.033   0.000  -0.004   0.043  -0.071   0.010  -0.034   0.079   0.001   0.003  -0.002   0.011   0.074   0.059   0.074
  0.002   0.090   0.000   0.023  -0.071   0.180  -0.023   0.079  -0.188   0.001  -0.002   0.007  -0.050  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.003   0.010  -0.023  -0.007  -0.017   0.023  -0.000  -0.000  -0.001  -0.006   0.020   0.010   0.029
  0.001   0.037  -0.000   0.010  -0.034   0.079  -0.017   0.023  -0.088  -0.000  -0.002   0.003  -0.012  -0.080  -0.063  -0.081
 -0.003  -0.101   0.000  -0.023   0.079  -0.188   0.023  -0.088   0.196  -0.001   0.003  -0.007   0.054   0.192   0.157   0.187
  0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.002
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.005   0.011  -0.050  -0.006  -0.012   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.066   0.001  -0.018   0.074  -0.177   0.020  -0.080   0.192  -0.001   0.003  -0.006   0.058   0.208   0.156   0.182
 -0.000  -0.056   0.000  -0.009   0.059  -0.144   0.010  -0.063   0.157  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.026   0.074  -0.172   0.029  -0.081   0.187  -0.001   0.002  -0.006   0.050   0.182   0.139   0.164
  0.000   0.072  -0.000   0.020  -0.073   0.175  -0.022   0.079  -0.190   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.011  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.003   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.029
 -0.000  -0.009   0.000  -0.002   0.009  -0.023   0.003  -0.009   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.001   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000   0.000  -0.002  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0080: real time      0.0080
    FORNL :  cpu time      0.2970: real time      0.2979
    STRESS:  cpu time      2.9848: real time      2.9933
    FORCOR:  cpu time      0.4107: real time      0.4120
    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  1009.33083  1009.33083  1009.33083
  Ewald     162.70299 -1267.30642 -4587.68412 -1691.55419   -84.88083 -3637.67403
  Hartree 23053.03741 21969.58711 18954.57572 -1602.71273  -227.25093 -3321.82038
  E(xc)   -4576.29021 -4575.50612 -4574.92222     0.06109    -0.30063    -0.22706
  Local  -38611.65448-36123.71699-29773.17473  3302.59509   332.76810  6951.91028
  n-local   469.77607   447.60742   442.81601    -1.52919     7.35158     0.44612
  augment  3751.92991  3759.07417  3754.70947    -2.33392    -7.64095     0.54377
  Kinetic 14740.90871 14780.70486 14774.16212    -4.50294   -20.06821     6.86649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25878    -0.22515    -0.18694     0.02321    -0.02186     0.04520
  in kB      -0.18282    -0.15906    -0.13207     0.01639    -0.01544     0.03193
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.88
      direct lattice vectors                 reciprocal lattice vectors
    13.934919819  0.059073003  0.103526411     0.071587945  0.042101492 -0.000573183
    -6.910786056 11.750376213 -0.035953395    -0.000359582  0.084892055 -0.000039400
     0.106589971  0.006864163 13.816783227    -0.000537330 -0.000094556  0.072379939

  length of vectors
    13.935429584 13.632006371 13.817196071     0.083052381  0.084892826  0.072381995


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.461E+02 -.964E+01   0.207E+03 0.483E+02 0.102E+02   -.869E+01 -.213E+01 -.509E+00
   0.211E+03 -.386E+02 0.295E+03   -.210E+03 0.436E+02 -.288E+03   -.174E+01 -.504E+01 -.634E+01
   -.249E+02 -.315E+03 -.224E+03   0.263E+02 0.324E+03 0.230E+03   -.137E+01 -.867E+01 -.675E+01
   -.563E+03 0.386E+02 0.493E+03   0.579E+03 -.414E+02 -.511E+03   -.164E+02 0.280E+01 0.177E+02
   0.152E+03 0.245E+03 -.189E+03   -.152E+03 -.245E+03 0.189E+03   -.432E+00 0.438E-01 0.882E+00
   -.911E+01 -.305E+03 -.256E+03   0.625E+01 0.304E+03 0.257E+03   0.286E+01 0.666E+00 -.115E+01
   0.262E+03 0.838E+02 -.157E+03   -.253E+03 -.930E+02 0.154E+03   -.896E+01 0.919E+01 0.358E+01
   0.667E+02 0.246E+03 0.423E+03   -.762E+02 -.241E+03 -.416E+03   0.951E+01 -.564E+01 -.675E+01
   -.406E+02 0.346E+03 0.258E+03   0.403E+02 -.346E+03 -.256E+03   0.298E+00 -.748E+00 -.179E+01
   -.213E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.423E+00 0.842E+01 0.174E+01
   -.337E+02 0.298E+03 0.256E+03   0.421E+02 -.302E+03 -.252E+03   -.839E+01 0.406E+01 -.322E+01
   -.295E+03 0.431E+02 -.275E+03   0.293E+03 -.465E+02 0.267E+03   0.120E+01 0.343E+01 0.793E+01
   -.453E+02 -.262E+03 -.162E+03   0.415E+02 0.259E+03 0.165E+03   0.386E+01 0.368E+01 -.351E+01
   -.174E+02 0.208E+03 0.216E+03   0.139E+02 -.208E+03 -.214E+03   0.352E+01 -.171E+00 -.157E+01
   -.177E+03 -.283E+03 0.217E+03   0.177E+03 0.279E+03 -.220E+03   -.341E+00 0.346E+01 0.302E+01
   0.564E+02 0.225E+03 0.334E+03   -.550E+02 -.229E+03 -.333E+03   -.138E+01 0.348E+01 -.320E+00
   -.220E+03 0.119E+03 -.222E+03   0.218E+03 -.119E+03 0.228E+03   0.128E+01 -.703E+00 -.604E+01
   -.143E+03 -.711E+02 -.278E+03   0.144E+03 0.704E+02 0.273E+03   -.588E+00 0.644E+00 0.471E+01
   0.357E+03 -.490E+02 0.222E+03   -.360E+03 0.530E+02 -.211E+03   0.253E+01 -.405E+01 -.111E+02
   0.196E+03 -.783E+01 0.161E+03   -.196E+03 0.128E+02 -.165E+03   -.778E+00 -.498E+01 0.324E+01
   0.310E+02 -.295E+03 -.218E+03   -.421E+02 0.295E+03 0.223E+03   0.111E+02 0.420E-01 -.512E+01
   0.196E+03 0.182E+03 -.166E+03   -.199E+03 -.174E+03 0.170E+03   0.237E+01 -.822E+01 -.351E+01
   0.427E-01 -.267E+03 -.292E+03   0.534E+00 0.266E+03 0.289E+03   -.569E+00 0.116E+01 0.346E+01
   0.131E+03 0.166E+02 -.756E+02   -.130E+03 -.117E+02 0.751E+02   -.131E+00 -.517E+01 0.569E+00
   0.111E+03 0.520E+02 -.107E+03   -.110E+03 -.554E+02 0.104E+03   -.121E+01 0.359E+01 0.310E+01
   -.120E+03 -.820E+02 -.103E+03   0.120E+03 0.884E+02 0.104E+03   -.710E+00 -.673E+01 -.120E+01
   0.868E+02 -.860E+02 0.105E+03   -.877E+02 0.857E+02 -.102E+03   0.939E+00 0.286E+00 -.310E+01
   0.882E+02 -.745E+02 0.120E+03   -.876E+02 0.756E+02 -.125E+03   -.605E+00 -.106E+01 0.511E+01
   -.631E+02 0.764E+02 -.161E+03   0.647E+02 -.755E+02 0.160E+03   -.167E+01 -.985E+00 0.155E+01
   -.103E+03 0.720E+02 -.111E+03   0.104E+03 -.698E+02 0.110E+03   -.169E+00 -.238E+01 0.110E+01
   -.656E+02 0.888E+02 -.110E+03   0.655E+02 -.897E+02 0.108E+03   0.144E+00 0.982E+00 0.211E+01
   0.119E+03 0.201E+03 0.742E+02   -.121E+03 -.196E+03 -.766E+02   0.155E+01 -.509E+01 0.259E+01
   -.109E+02 -.561E+02 -.237E+02   0.640E+01 0.557E+02 0.287E+02   0.462E+01 0.392E+00 -.522E+01
   -.149E+03 -.325E+02 0.800E+02   0.154E+03 0.305E+02 -.792E+02   -.519E+01 0.204E+01 -.823E+00
   -.113E+03 -.486E+02 0.910E+02   0.114E+03 0.500E+02 -.916E+02   -.721E+00 -.149E+01 0.593E+00
   0.570E+02 -.809E+02 0.117E+03   -.564E+02 0.754E+02 -.122E+03   -.671E+00 0.571E+01 0.573E+01
   0.947E+02 0.453E+02 -.213E+02   -.926E+02 -.461E+02 0.251E+02   -.213E+01 0.739E+00 -.395E+01
   -.103E+03 0.191E+03 -.119E+03   0.137E+03 -.192E+03 0.121E+03   -.344E+02 0.107E+01 -.210E+01
   -.176E+03 0.210E+03 -.115E+03   0.193E+03 -.226E+03 0.112E+03   -.163E+02 0.166E+02 0.316E+01
   0.779E+02 -.133E+03 -.292E+03   -.581E+02 0.141E+03 0.317E+03   -.199E+02 -.758E+01 -.251E+02
   -.826E+02 -.152E+03 0.327E+03   0.104E+03 0.146E+03 -.349E+03   -.211E+02 0.604E+01 0.226E+02
   0.261E+03 0.266E+02 0.509E+03   -.256E+03 0.229E+00 -.546E+03   -.538E+01 -.269E+02 0.375E+02
   0.563E+02 -.146E+03 -.383E+03   -.358E+02 0.154E+03 0.411E+03   -.205E+02 -.824E+01 -.285E+02
   -.136E+03 -.109E+03 0.307E+03   0.166E+03 0.896E+02 -.322E+03   -.295E+02 0.195E+02 0.148E+02
   -.130E+03 -.230E+03 -.254E+03   0.143E+03 0.247E+03 0.262E+03   -.132E+02 -.172E+02 -.858E+01
   0.167E+03 -.203E+03 0.140E+03   -.184E+03 0.219E+03 -.139E+03   0.171E+02 -.161E+02 -.912E+00
   0.148E+03 -.231E+03 0.573E+02   -.159E+03 0.249E+03 -.476E+02   0.115E+02 -.181E+02 -.975E+01
   -.243E+03 -.426E+02 -.206E+03   0.250E+03 0.322E+02 0.215E+03   -.770E+01 0.105E+02 -.915E+01
   -.609E+02 -.154E+03 0.350E+03   0.828E+02 0.144E+03 -.374E+03   -.219E+02 0.970E+01 0.241E+02
   0.113E+03 0.104E+03 -.389E+03   -.128E+03 -.899E+02 0.419E+03   0.149E+02 -.139E+02 -.301E+02
   0.392E+02 0.125E+03 0.184E+03   -.693E+02 -.137E+03 -.199E+03   0.302E+02 0.121E+02 0.147E+02
   0.751E+02 0.136E+03 -.379E+03   -.972E+02 -.129E+03 0.406E+03   0.223E+02 -.632E+01 -.272E+02
   -.196E+03 0.179E+03 0.316E+03   0.192E+03 -.195E+03 -.339E+03   0.385E+01 0.159E+02 0.234E+02
   0.886E+02 0.137E+03 -.299E+03   -.111E+03 -.129E+03 0.317E+03   0.228E+02 -.884E+01 -.186E+02
   -.579E+02 0.172E+03 0.334E+03   0.381E+02 -.184E+03 -.359E+03   0.199E+02 0.127E+02 0.251E+02
   0.358E+02 -.264E+03 0.367E+02   -.491E+02 0.273E+03 -.354E+02   0.133E+02 -.834E+01 -.124E+01
   -.945E+02 -.197E+03 -.165E+03   0.936E+02 0.203E+03 0.177E+03   0.820E+00 -.609E+01 -.125E+02
   0.419E+03 -.521E+02 0.203E+03   -.449E+03 0.379E+02 -.213E+03   0.307E+02 0.142E+02 0.998E+01
   -.111E+03 0.367E+03 -.471E+02   0.137E+03 -.386E+03 0.624E+02   -.258E+02 0.190E+02 -.154E+02
   -.465E+03 -.261E+03 -.112E+03   0.462E+03 0.293E+03 0.139E+03   0.305E+01 -.326E+02 -.271E+02
   0.351E+03 0.761E+02 0.143E+03   -.375E+03 -.103E+03 -.148E+03   0.243E+02 0.271E+02 0.542E+01
   -.190E+03 0.311E+03 0.831E+02   0.224E+03 -.325E+03 -.856E+02   -.339E+02 0.134E+02 0.256E+01
   0.418E+03 0.395E+02 -.131E+03   -.440E+03 -.417E+02 0.144E+03   0.225E+02 0.225E+01 -.130E+02
   0.596E+01 0.374E+03 -.125E+03   0.107E+02 -.389E+03 0.150E+03   -.167E+02 0.150E+02 -.255E+02
   0.758E+02 -.363E+03 0.485E+02   -.986E+02 0.378E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.888E+02 -.123E+02   0.422E+03 -.739E+02 -.135E+01   -.259E+02 -.150E+02 0.137E+02
   0.143E+03 -.336E+03 -.309E+00   -.174E+03 0.350E+03 -.848E+01   0.310E+02 -.146E+02 0.881E+01
   0.760E+02 -.376E+03 0.102E+03   -.102E+03 0.393E+03 -.123E+03   0.257E+02 -.175E+02 0.218E+02
   -.317E+03 -.901E+02 -.210E+03   0.336E+03 0.121E+03 0.219E+03   -.189E+02 -.309E+02 -.984E+01
   -.219E+03 -.128E+03 -.161E+03   0.232E+03 0.150E+03 0.156E+03   -.123E+02 -.223E+02 0.427E+01
   0.284E+03 0.397E+03 -.192E+03   -.288E+03 -.432E+03 0.203E+03   0.353E+01 0.350E+02 -.113E+02
   0.620E+02 0.215E+03 0.111E+03   -.606E+02 -.221E+03 -.119E+03   -.135E+01 0.562E+01 0.773E+01
   0.623E+02 0.115E+03 0.237E+03   -.819E+02 -.104E+03 -.241E+03   0.196E+02 -.116E+02 0.369E+01
   -.978E+02 -.229E+03 -.429E+03   0.107E+03 0.237E+03 0.453E+03   -.956E+01 -.774E+01 -.241E+02
   -.553E+02 -.344E+03 -.326E+03   0.579E+02 0.359E+03 0.340E+03   -.257E+01 -.151E+02 -.135E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.851E+01 0.297E+03 0.277E+03   -.316E+02 -.316E+03 -.297E+03   0.232E+02 0.196E+02 0.198E+02
   0.942E+01 0.843E+02 0.127E+03   -.150E+00 -.124E+03 -.129E+03   -.929E+01 0.400E+02 0.215E+01
   0.238E+02 0.222E+03 -.394E+03   -.317E+02 -.221E+03 0.427E+03   0.802E+01 -.168E+01 -.324E+02
   0.466E+02 0.320E+03 0.384E+03   -.502E+02 -.333E+03 -.402E+03   0.360E+01 0.132E+02 0.180E+02
   0.235E+03 -.595E+01 -.255E+03   -.242E+03 -.165E+02 0.284E+03   0.669E+01 0.225E+02 -.288E+02
   -.165E+03 -.121E+03 0.314E+03   0.187E+03 0.994E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.384E+03   0.170E+03 0.162E+03 -.415E+03   -.207E+02 0.893E+01 0.308E+02
   -.149E+02 -.906E+02 -.401E+03   0.367E+02 0.875E+02 0.428E+03   -.218E+02 0.312E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.948E+01 0.113E+02 0.257E+02
   0.209E+03 -.174E+02 0.297E+03   -.206E+03 0.392E+02 -.314E+03   -.394E+01 -.218E+02 0.166E+02
   -.129E+03 0.317E+02 -.403E+03   0.124E+03 -.514E+02 0.426E+03   0.543E+01 0.197E+02 -.235E+02
   0.225E+03 -.410E+02 0.248E+03   -.223E+03 0.689E+02 -.253E+03   -.159E+01 -.280E+02 0.538E+01
   0.197E+03 0.835E+02 0.296E+03   -.195E+03 -.711E+02 -.308E+03   -.184E+01 -.124E+02 0.124E+02
   -.202E+03 0.398E+02 -.301E+03   0.197E+03 -.658E+02 0.316E+03   0.536E+01 0.260E+02 -.145E+02
   -.288E+03 0.341E+02 -.276E+03   0.292E+03 -.595E+02 0.284E+03   -.444E+01 0.255E+02 -.873E+01
   0.119E+03 -.405E+03 -.163E+02   -.122E+03 0.427E+03 0.199E+02   0.255E+01 -.222E+02 -.363E+01
   0.224E+03 -.440E+03 0.452E+02   -.233E+03 0.463E+03 -.480E+02   0.826E+01 -.235E+02 0.286E+01
   0.103E+03 0.150E+03 -.650E+02   -.101E+03 -.153E+03 0.424E+02   -.198E+01 0.244E+01 0.227E+02
   -.868E+02 -.202E+03 -.197E+03   0.782E+02 0.223E+03 0.171E+03   0.856E+01 -.208E+02 0.260E+02
   0.735E+02 0.783E+02 -.539E+02   -.683E+02 -.675E+02 0.279E+02   -.526E+01 -.109E+02 0.261E+02
   0.296E+03 0.287E+03 0.994E+02   -.313E+03 -.297E+03 -.111E+03   0.170E+02 0.947E+01 0.117E+02
   -.323E+03 -.676E+02 -.356E+02   0.345E+03 0.791E+02 0.126E+02   -.213E+02 -.115E+02 0.231E+02
   -.358E+03 -.128E+03 -.239E+02   0.377E+03 0.144E+03 0.172E+00   -.183E+02 -.159E+02 0.238E+02
   -.163E+02 -.257E+03 -.843E+02   0.156E+02 0.276E+03 0.622E+02   0.711E+00 -.188E+02 0.222E+02
   0.311E+03 0.742E+02 0.328E+02   -.326E+03 -.863E+02 -.660E+01   0.149E+02 0.122E+02 -.263E+02
   -.182E+02 0.234E+03 -.311E+02   0.222E+02 -.228E+03 0.531E+02   -.403E+01 -.622E+01 -.221E+02
   0.305E+03 0.107E+03 0.172E+03   -.322E+03 -.121E+03 -.167E+03   0.170E+02 0.146E+02 -.504E+01
   0.301E+03 0.477E+01 0.445E+02   -.330E+03 -.148E+02 -.479E+02   0.290E+02 0.100E+02 0.341E+01
   -.239E+03 0.453E+03 -.755E+02   0.249E+03 -.476E+03 0.838E+02   -.914E+01 0.234E+02 -.830E+01
   -.637E+02 0.450E+03 0.342E+02   0.676E+02 -.476E+03 -.292E+02   -.390E+01 0.265E+02 -.493E+01
   -.180E+03 -.261E+03 0.966E+01   0.198E+03 0.274E+03 0.186E+02   -.183E+02 -.130E+02 -.282E+02
   -.180E+03 -.241E+03 0.552E+02   0.182E+03 0.255E+03 -.321E+02   -.120E+01 -.137E+02 -.232E+02
   -.438E+02 -.998E+02 0.584E+02   0.391E+02 0.882E+02 -.394E+02   0.465E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.826E+01 0.712E+01 0.425E+02   -.568E-12 -.341E-12 0.504E-12   0.849E+01 -.701E+01 -.423E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05372      7.24578      7.98262         0.009736      0.023869      0.019336
     -1.22621      2.72015     12.19640        -0.001090     -0.002389     -0.006806
     -1.59108      2.77460      1.44016        -0.000277     -0.000161      0.000242
      3.20157     10.20232      5.68463         0.010067      0.010300     -0.003642
      4.01804      3.78643      6.27075         0.011099      0.006987      0.003018
     -1.33926     10.57656     10.71017        -0.004599      0.002296     -0.008480
      5.22003      9.27789      1.66977         0.005173      0.012181      0.016204
      8.37997      1.35840      2.98946        -0.000842      0.002361     -0.003654
      8.67117      9.03909     12.59313        -0.004157     -0.000606     -0.007691
     -3.77141     11.62725     12.57400        -0.002408     -0.001564     -0.000641
      5.59793      8.99925     12.37467         0.004624     -0.001467     -0.008897
      8.37065      9.19819      1.75740        -0.006506      0.008920      0.018998
      1.44285      2.74828      1.70073         0.000908      0.001606      0.005192
     -1.33663      5.10503      7.51446         0.005289     -0.005126     -0.001872
      9.85638      4.08158      3.20868        -0.005942     -0.001593      0.002232
      5.43030      1.41855      2.94926         0.007328      0.007799     -0.000729
      1.68997      5.29452     10.76535        -0.003968      0.010078      0.002151
      8.60605      1.25694      5.88343        -0.000813     -0.004211      0.003447
     -1.54390     10.53487      7.69893         0.004115     -0.006609     -0.013245
      5.35273      6.79384      3.36474        -0.002749     -0.001471     -0.002051
      1.77228     10.63268     10.85664         0.003506     -0.001307      0.000414
     -2.79337      7.90217     10.64860        -0.004867     -0.001256      0.000324
      8.62629      6.30174      6.38465         0.005733     -0.002294     -0.001887
     -1.37481      5.22423     10.73701        -0.008560      0.003046      0.006955
      5.66699      1.34195      6.15475        -0.000191     -0.009646      0.000616
      5.59707      6.50773      6.54130        -0.011270     -0.004027      0.015711
     -2.92291      7.69991      7.49398        -0.000816     -0.001404     -0.003153
      3.78714      4.01054      3.18844         0.003717      0.014155     -0.004442
      3.11335      8.00691     10.97483        -0.005092     -0.001276      0.000274
     10.31367      3.84657      6.24231        -0.005669     -0.002073      0.000366
      2.99171      0.08555      1.87355        -0.002932     -0.002989     -0.000218
      1.69604      4.99445      7.47960        -0.006815     -0.001585     -0.004434
      1.64877     10.37881      7.67379        -0.062584     -0.006911     -0.054246
      1.79889      2.65801     12.28873        -0.004893     -0.008137     -0.005332
      8.33125      6.57391      3.20840        -0.002005      0.004059     -0.003690
     11.13924      0.06992     12.18190         0.016126     -0.018136     -0.003097
     10.83740      0.22545      1.37838         0.003522     -0.000086      0.002325
     12.04487      1.15366      1.44884        -0.010859     -0.004398     -0.009912
     -1.42903      8.95449     10.55786         0.000082     -0.002040      0.003393
      0.03618      5.37706     11.29402        -0.001719     -0.004045      0.003632
     -1.88457      6.66649      6.97509        -0.000330     -0.004742     -0.000092
      2.21188      6.19155      6.69708        -0.004960     -0.004620     -0.016969
      7.09034      1.48627      6.72017         0.012051     -0.000142      0.002904
      5.18424     10.71380     11.87513        -0.030191      0.025575     -0.007881
      6.71769      9.72826      1.93966         0.000502      0.005753      0.021972
     -5.13567     10.60427     12.58220         0.001353      0.001430     -0.001915
      8.61305      2.88524      3.39497        -0.000778     -0.004379      0.002974
      4.97614      5.03993      6.57264         0.012502     -0.006044      0.004287
      4.75554      3.01445      2.57579         0.004381     -0.005923     -0.004414
      2.36564      9.17659     11.64008        -0.003661      0.010837     -0.007759
      0.21076     10.16745      7.36546         0.090422      0.009693      0.003950
      9.28690      4.76265      6.91433         0.002125     -0.004807      0.002651
      0.30749      2.39990     11.79034        -0.010391      0.002258     -0.007373
      1.97468      1.18772      2.23140         0.006196     -0.004870      0.001242
      6.89882      6.36812      2.68386         0.001279     -0.000110     -0.002554
     11.08813      3.48363      2.19760        -0.003844     -0.002546     -0.001599
     -2.35885     11.15412     11.78081         0.003360     -0.000009     -0.017736
     -1.89321      3.81144     11.20045        -0.007650     -0.005004      0.000868
     11.61979      3.86212      7.03009         0.002099     -0.007322      0.005277
      4.82848      7.40289      7.47347         0.006269     -0.014483      0.000009
     -1.85745     11.75943      6.46225         0.003457      0.021164     -0.019691
      4.58214      8.01227     11.33040        -0.019269     -0.004491      0.003115
      4.65829      8.21482      2.72717        -0.000998     -0.000570      0.004871
      4.20643      0.21968      2.81048         0.007978      0.007014      0.004285
     -4.22468      7.52933      6.69982        -0.000578     -0.005253     -0.007022
      2.31414      3.84745     11.48531        -0.000448      0.005494     -0.004751
      2.41915      3.94061      2.55113         0.000279     -0.003673     -0.000447
      9.88878      0.10965     11.34833        -0.025937     -0.000922     -0.015995
      8.75955      8.01374      3.03218        -0.000942     -0.016262      0.004252
      2.33243     11.47334      6.67539         0.012275      0.010495      0.001279
      2.64964      3.78436      7.16690         0.007307     -0.006342      0.001445
     -4.15645      8.38035     11.49678         0.000622     -0.001715      0.008188
      9.57824      0.85959      1.92207        -0.010587      0.009025      0.001748
     -0.19709      2.96098      2.14548         0.000912     -0.001087      0.004000
      0.17062     11.00184     11.12621         0.014664      0.002046     -0.003853
     -2.29716      6.27841     11.25458         0.000262     -0.007972     -0.004723
      0.29458      4.61569      7.06430         0.000246     -0.005856     -0.003932
      2.48861      9.24294      6.91844         0.009589     -0.005272      0.010934
      4.79362      2.46329      6.80728        -0.000731      0.001445      0.001586
      7.20316      8.67557     12.02239         0.002644     -0.000333     -0.008663
      4.22014     10.66421      2.02231        -0.003789      0.007373      0.008435
      2.59893      1.44869     11.94281        -0.004674      0.006086     -0.000784
      9.27267      5.58110      2.52743         0.001674     -0.009942     -0.006786
      7.01598      6.37638      7.05612         0.002192      0.000394      0.003604
      6.98031      1.08637      2.28622        -0.000560      0.004649     -0.006450
     -2.37930      9.09954      7.21327         0.002198     -0.003658     -0.012714
      2.51217      6.66370     11.39765        -0.008609      0.010923      0.001818
      4.29998      5.42022      3.14630        -0.010778     -0.024012     -0.004949
     11.84063      1.42848     12.03072        -0.003182      0.006400      0.006867
     -4.53101     10.48318      2.08372         0.008000      0.004108      0.006936
      9.80519      2.39868      6.29150        -0.007826     -0.009828     -0.001581
     -1.38427      3.20822     13.68908         0.003670      0.007815      0.007039
     -1.66115     11.20518      9.23291         0.003812     -0.006790     -0.005406
     -1.31187      5.13785      9.23042         0.001485     -0.007167     -0.009456
      2.89461      8.22838      9.47589        -0.000272      0.001920      0.001066
      5.72104      1.60981      4.67727         0.005888      0.011607     -0.012090
      4.86642      8.93582      0.15919         0.010811      0.009578      0.004396
      3.47848      0.31121      0.45010         0.002598     -0.002016     -0.001808
     10.57422      4.29418      4.81267        -0.000058     -0.000229      0.007829
      5.51652      6.98835      5.10779         0.002901     -0.006585      0.005748
     -3.20377      7.46840      8.96149         0.000046      0.004250     -0.006057
      1.80280      5.26188      8.99253        -0.005824      0.001901      0.001576
      3.59610      3.63018      4.72158         0.003128      0.000525     -0.000195
      3.68954     11.74265     13.64449        -0.007949     -0.009921      0.000778
      8.73283      8.44270      0.27554        -0.009059      0.000352      0.002117
      8.62441      0.48078      4.34464        -0.004689     -0.002129      0.000056
      2.06162     10.70752      9.05401         0.021452      0.014618      0.100494
      1.73781      2.98193     13.77369        -0.006529      0.001475     -0.001167
      8.33381      6.21379      4.70041        -0.006936     -0.010022     -0.000497
 -----------------------------------------------------------------------------------
    total drift:                                0.228215      0.105823      0.214589


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85944632 eV

  energy  without entropy=    -1001.85944632  energy(sigma->0) =    -1001.85944632
 
 d Force = 0.1835122E-01[ 0.175E-02, 0.350E-01]  d Energy = 0.1782280E-01 0.528E-03
 d Force =-0.3308563E+01[-0.344E+01,-0.317E+01]  d Ewald  =-0.3469113E+01 0.161E+00


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


    POTLOK:  cpu time      2.2701: real time      2.2763


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


 stress matrix after NEB project (eV)
     -0.25878      0.02055      0.04520
      0.02321     -0.22515     -0.02299
      0.04459     -0.02186     -0.18694
  FORCES: max atom, RMS     0.103793    0.019940
  FORCE total and by dimension    0.208184    0.100494
  Stress total and by dimension    0.398253    0.258779


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


    WAVPRE:  cpu time      0.0192: real time      0.0219
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44330.93 KBytes
  max/ min on nodes  :       1655.60        994.34

    ORTHCH:  cpu time      0.1803: real time      0.1807
    POTLOK:  cpu time      2.4003: real time      2.4072
    EDDIAG:  cpu time      0.5370: real time      0.5382
     LOOP+:  cpu time    153.5941: real time    154.0457


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




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


    TRIAL :  cpu time      3.3345: real time      3.3441
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3418: real time      3.3514

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.2089699E-04  (-0.4398256E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9385691 magnetization       0.6299253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.34199260
  Ewald energy   TEWEN  =     -5691.78987340
  -Hartree energ DENC   =    -63977.54126751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28766348
  PAW double counting   =     84639.82751575   -92076.55623007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.70610075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85945829 eV

  energy without entropy =    -1001.85945829  energy(sigma->0) =    -1001.85945829


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




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


    TRIAL :  cpu time      2.9675: real time      2.9759
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9690: real time      2.9774

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.1376221E-04  (-0.1376101E-04)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9385691 magnetization       0.6299253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.34199260
  Ewald energy   TEWEN  =     -5691.78987340
  -Hartree energ DENC   =    -63977.54126751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28766348
  PAW double counting   =     84639.82751575   -92076.55623007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.70611451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85947205 eV

  energy without entropy =    -1001.85947205  energy(sigma->0) =    -1001.85947205


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




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


    TRIAL :  cpu time      2.2164: real time      2.2229
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.2176: real time      2.2243

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1197055E-05  (-0.1196950E-05)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9385691 magnetization       0.6299253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.34199260
  Ewald energy   TEWEN  =     -5691.78987340
  -Hartree energ DENC   =    -63977.54126751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28766348
  PAW double counting   =     84639.82751575   -92076.55623007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.70611571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85947325 eV

  energy without entropy =    -1001.85947325  energy(sigma->0) =    -1001.85947325


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




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


    TRIAL :  cpu time      2.1093: real time      2.1153
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1106: real time      2.1166

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.1979643E-06  (-0.1977097E-06)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9385691 magnetization       0.6299253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.34199260
  Ewald energy   TEWEN  =     -5691.78987340
  -Hartree energ DENC   =    -63977.54126751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28766348
  PAW double counting   =     84639.82751575   -92076.55623007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.70611591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85947345 eV

  energy without entropy =    -1001.85947345  energy(sigma->0) =    -1001.85947345


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




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


    TRIAL :  cpu time      1.9935: real time      1.9994
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      2.1427: real time      2.1489

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.1104781E-06  (-0.1109817E-06)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9332352 magnetization       0.6296097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.34199260
  Ewald energy   TEWEN  =     -5691.78987340
  -Hartree energ DENC   =    -63977.54126751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28766348
  PAW double counting   =     84639.82751575   -92076.55623007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.70611602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85947356 eV

  energy without entropy =    -1001.85947356  energy(sigma->0) =    -1001.85947356


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




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


    POTLOK:  cpu time      0.4531: real time      0.4543
    SETDIJ:  cpu time      1.7943: real time      1.7992
    TRIAL :  cpu time      2.1941: real time      2.2005
    CORREC:  cpu time     13.0425: real time     13.0796
    CHARGE:  cpu time      0.1495: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time     17.6346: real time     17.6851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7297879E-04  (-0.6646596E-04)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9396923 magnetization       0.6291164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.34199260
  Ewald energy   TEWEN  =     -5691.78987340
  -Hartree energ DENC   =    -63977.90196654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30718755
  PAW double counting   =     84640.11319554   -92076.54510412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.66167383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85940058 eV

  energy without entropy =    -1001.85940058  energy(sigma->0) =    -1001.85940058


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




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


    POTLOK:  cpu time      0.4384: real time      0.4395
    SETDIJ:  cpu time      1.8190: real time      1.8241
    TRIAL :  cpu time      1.9935: real time      1.9994
    CORREC:  cpu time      3.2264: real time      3.2355
    CHARGE:  cpu time      0.1494: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.6280: real time      7.6496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1303480E-03  (-0.1134572E-03)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9393523 magnetization       0.6293891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.34199260
  Ewald energy   TEWEN  =     -5691.78987340
  -Hartree energ DENC   =    -63977.38152582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28126031
  PAW double counting   =     84641.08436033   -92077.90534547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.76698039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85927023 eV

  energy without entropy =    -1001.85927023  energy(sigma->0) =    -1001.85927023


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




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


    POTLOK:  cpu time      0.4388: real time      0.4401
    SETDIJ:  cpu time      1.8594: real time      1.8646
    TRIAL :  cpu time      2.0213: real time      2.0272
    CORREC:  cpu time      3.2861: real time      3.2953
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.7572: real time      7.7796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1096075E-03  (-0.1908256E-04)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9361212 magnetization       0.6296387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.34199260
  Ewald energy   TEWEN  =     -5691.78987340
  -Hartree energ DENC   =    -63977.68209494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29256023
  PAW double counting   =     84641.33616550   -92078.22032524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.41464620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85937984 eV

  energy without entropy =    -1001.85937984  energy(sigma->0) =    -1001.85937984


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




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


    POTLOK:  cpu time      0.4611: real time      0.4623
    SETDIJ:  cpu time      1.8734: real time      1.8786
    TRIAL :  cpu time      2.0263: real time      2.0323
    CORREC:  cpu time      3.2771: real time      3.2868
    EDDIAG:  cpu time      0.5242: real time      0.5256
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      8.3108: real time      8.3349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3824913E-05  (-0.4125678E-05)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9342308 magnetization       0.6296872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.34199260
  Ewald energy   TEWEN  =     -5691.78987340
  -Hartree energ DENC   =    -63977.68752206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29262847
  PAW double counting   =     84641.27697493   -92077.98350238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.58692344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85938366 eV

  energy without entropy =    -1001.85938366  energy(sigma->0) =    -1001.85938366


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


  average scaling for gradient   0.7147


 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 -90.2860       2 -54.0384       3 -52.7435       4 -54.7978       5 -54.5569
       6 -50.7494       7 -51.8867       8 -52.7148       9 -50.1531      10-103.8402
      11-104.3853      12-103.9775      13-105.3754      14-105.9162      15-104.9395
      16-105.4357      17-106.0594      18-106.4581      19-105.4590      20-105.2576
      21-105.5593      22-104.1362      23-105.5316      24 -85.1084      25 -85.5654
      26 -85.1142      27 -84.5614      28 -85.3135      29 -84.4590      30 -84.9059
      31 -83.9993      32 -85.6123      33 -86.5258      34 -85.0396      35 -84.1716
      36 -85.9655      37 -86.3069      38-126.4545      39-122.8216      40-125.3928
      41-124.9961      42-125.3802      43-125.8806      44-125.4383      45-123.3055
      46-122.3564      47-124.1901      48-126.5172      49-125.3195      50-124.8921
      51-126.3688      52-125.1073      53-126.1747      54-124.4724      55-124.5676
      56-124.1184      57-122.5934      58-126.1749      59-125.1944      60-124.9243
      61-125.5109      62-124.5649      63-123.7193      64-124.4765      65-124.8465
      66-125.2409      67-125.2441      68-125.6841      69-124.1882      70-127.7462
      71-126.6106      72-122.4148      73-126.5525      74-124.1363      75-123.1531
      76-124.8297      77-125.7855      78-127.2875      79-126.5695      80-122.4181
      81-126.1295      82-124.6836      83-124.4232      84-125.2266      85-124.0832
      86-124.9584      87-125.0400      88-125.3530      89-126.8153      90-124.1715
      91-125.5699      92-125.5066      93-123.0874      94-125.4459      95-124.9029
      96-125.5895      97-123.4931      98-124.1169      99-124.9842     100-125.2764
     101-124.4631     102-126.0938     103-126.5132     104-127.2988     105-122.1905
     106-124.7582     107-126.3624     108-125.2622     109-124.7324
 
 
 
 E-fermi :  -0.7602     XC(G=0):  -6.7467     alpha+bet : -6.2010

 Fermi energy:        -0.7601993149

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7386      1.00000
      2    -140.5131      1.00000
      3    -139.9859      1.00000
      4    -138.6769      1.00000
      5    -138.6495      1.00000
      6    -137.8195      1.00000
      7    -136.6839      1.00000
      8    -136.0890      1.00000
      9    -118.3707      1.00000
     10    -107.2778      1.00000
     11    -106.8835      1.00000
     12    -106.7386      1.00000
     13    -106.3819      1.00000
     14    -106.3553      1.00000
     15    -106.2832      1.00000
     16    -106.2562      1.00000
     17    -106.2006      1.00000
     18    -106.0807      1.00000
     19    -105.7631      1.00000
     20    -105.2105      1.00000
     21    -104.9591      1.00000
     22    -104.8027      1.00000
     23    -104.6621      1.00000
     24     -95.0299      1.00000
     25     -94.9642      1.00000
     26     -94.8543      1.00000
     27     -94.7368      1.00000
     28     -94.7322      1.00000
     29     -94.7284      1.00000
     30     -94.2297      1.00000
     31     -94.1948      1.00000
     32     -94.1814      1.00000
     33     -92.9539      1.00000
     34     -92.9321      1.00000
     35     -92.8866      1.00000
     36     -92.8472      1.00000
     37     -92.8271      1.00000
     38     -92.8175      1.00000
     39     -92.1138      1.00000
     40     -91.9975      1.00000
     41     -91.9902      1.00000
     42     -90.9106      1.00000
     43     -90.9009      1.00000
     44     -90.8876      1.00000
     45     -90.3105      1.00000
     46     -90.3018      1.00000
     47     -90.2942      1.00000
     48     -74.8999      1.00000
     49     -74.3785      1.00000
     50     -73.3390      1.00000
     51     -67.0780      1.00000
     52     -66.9869      1.00000
     53     -66.9525      1.00000
     54     -66.6345      1.00000
     55     -66.6166      1.00000
     56     -66.5882      1.00000
     57     -66.4956      1.00000
     58     -66.4638      1.00000
     59     -66.4453      1.00000
     60     -66.1673      1.00000
     61     -66.1169      1.00000
     62     -66.1022      1.00000
     63     -66.0906      1.00000
     64     -66.0660      1.00000
     65     -66.0597      1.00000
     66     -66.0454      1.00000
     67     -66.0364      1.00000
     68     -66.0149      1.00000
     69     -65.9847      1.00000
     70     -65.9524      1.00000
     71     -65.9473      1.00000
     72     -65.9385      1.00000
     73     -65.9334      1.00000
     74     -65.9031      1.00000
     75     -65.8444      1.00000
     76     -65.8182      1.00000
     77     -65.7686      1.00000
     78     -65.5114      1.00000
     79     -65.4879      1.00000
     80     -65.4767      1.00000
     81     -64.9925      1.00000
     82     -64.9391      1.00000
     83     -64.8823      1.00000
     84     -64.7352      1.00000
     85     -64.6931      1.00000
     86     -64.6354      1.00000
     87     -64.5623      1.00000
     88     -64.5404      1.00000
     89     -64.4900      1.00000
     90     -64.4356      1.00000
     91     -64.3948      1.00000
     92     -64.3431      1.00000
     93     -26.3158      1.00000
     94     -25.9922      1.00000
     95     -25.2251      1.00000
     96     -24.9830      1.00000
     97     -24.9608      1.00000
     98     -24.6892      1.00000
     99     -24.6568      1.00000
    100     -24.4864      1.00000
    101     -24.3542      1.00000
    102     -24.2667      1.00000
    103     -23.9311      1.00000
    104     -23.8224      1.00000
    105     -23.7583      1.00000
    106     -23.7029      1.00000
    107     -23.5514      1.00000
    108     -23.5176      1.00000
    109     -23.4057      1.00000
    110     -23.3770      1.00000
    111     -23.3362      1.00000
    112     -23.1170      1.00000
    113     -23.0925      1.00000
    114     -22.9900      1.00000
    115     -22.9154      1.00000
    116     -22.7110      1.00000
    117     -22.6808      1.00000
    118     -22.5720      1.00000
    119     -22.5317      1.00000
    120     -22.3794      1.00000
    121     -22.3376      1.00000
    122     -22.3097      1.00000
    123     -22.3023      1.00000
    124     -22.2232      1.00000
    125     -22.1342      1.00000
    126     -22.0556      1.00000
    127     -22.0448      1.00000
    128     -22.0062      1.00000
    129     -21.9224      1.00000
    130     -21.8891      1.00000
    131     -21.8267      1.00000
    132     -21.7700      1.00000
    133     -21.7353      1.00000
    134     -21.6868      1.00000
    135     -21.6174      1.00000
    136     -21.6022      1.00000
    137     -21.5405      1.00000
    138     -21.5048      1.00000
    139     -21.4702      1.00000
    140     -21.3924      1.00000
    141     -21.3461      1.00000
    142     -21.2931      1.00000
    143     -21.2010      1.00000
    144     -21.1443      1.00000
    145     -21.0791      1.00000
    146     -21.0266      1.00000
    147     -21.0040      1.00000
    148     -20.8598      1.00000
    149     -20.8273      1.00000
    150     -20.7549      1.00000
    151     -20.5984      1.00000
    152     -20.5731      1.00000
    153     -20.4164      1.00000
    154     -20.2788      1.00000
    155     -20.2692      1.00000
    156     -19.8186      1.00000
    157     -19.6772      1.00000
    158     -19.5093      1.00000
    159     -19.2583      1.00000
    160     -19.0000      1.00000
    161     -18.8348      1.00000
    162     -18.5439      1.00000
    163     -18.4782      1.00000
    164     -18.3406      1.00000
    165     -14.4956      1.00000
    166     -13.6643      1.00000
    167     -13.2461      1.00000
    168     -12.9426      1.00000
    169     -12.3109      1.00000
    170     -12.2657      1.00000
    171     -12.1815      1.00000
    172     -12.0818      1.00000
    173     -11.8459      1.00000
    174     -11.6462      1.00000
    175     -11.4911      1.00000
    176     -11.3503      1.00000
    177     -11.2334      1.00000
    178     -11.1142      1.00000
    179     -10.9407      1.00000
    180     -10.8329      1.00000
    181     -10.6140      1.00000
    182     -10.5650      1.00000
    183     -10.4920      1.00000
    184     -10.3688      1.00000
    185     -10.3065      1.00000
    186     -10.1915      1.00000
    187     -10.0908      1.00000
    188     -10.0275      1.00000
    189      -9.9481      1.00000
    190      -9.8505      1.00000
    191      -9.7416      1.00000
    192      -9.6570      1.00000
    193      -9.5921      1.00000
    194      -9.4775      1.00000
    195      -9.4363      1.00000
    196      -9.3299      1.00000
    197      -9.2293      1.00000
    198      -9.2151      1.00000
    199      -9.1450      1.00000
    200      -9.1184      1.00000
    201      -9.0437      1.00000
    202      -8.9159      1.00000
    203      -8.8562      1.00000
    204      -8.7099      1.00000
    205      -8.6620      1.00000
    206      -8.5979      1.00000
    207      -8.5071      1.00000
    208      -8.4704      1.00000
    209      -8.4036      1.00000
    210      -8.3783      1.00000
    211      -8.3249      1.00000
    212      -8.2869      1.00000
    213      -8.2717      1.00000
    214      -8.2153      1.00000
    215      -8.1905      1.00000
    216      -8.1471      1.00000
    217      -8.0296      1.00000
    218      -8.0059      1.00000
    219      -7.9723      1.00000
    220      -7.9205      1.00000
    221      -7.8961      1.00000
    222      -7.8203      1.00000
    223      -7.6629      1.00000
    224      -7.6142      1.00000
    225      -7.5513      1.00000
    226      -7.5091      1.00000
    227      -7.4111      1.00000
    228      -7.3012      1.00000
    229      -7.2757      1.00000
    230      -7.1928      1.00000
    231      -7.1704      1.00000
    232      -7.1528      1.00000
    233      -7.1047      1.00000
    234      -7.0753      1.00000
    235      -7.0013      1.00000
    236      -6.9315      1.00000
    237      -6.9274      1.00000
    238      -6.8868      1.00000
    239      -6.8012      1.00000
    240      -6.7371      1.00000
    241      -6.6893      1.00000
    242      -6.6355      1.00000
    243      -6.5939      1.00000
    244      -6.5606      1.00000
    245      -6.5579      1.00000
    246      -6.4985      1.00000
    247      -6.4848      1.00000
    248      -6.4463      1.00000
    249      -6.4410      1.00000
    250      -6.3345      1.00000
    251      -6.3144      1.00000
    252      -6.3010      1.00000
    253      -6.2491      1.00000
    254      -6.1605      1.00000
    255      -6.1071      1.00000
    256      -6.1016      1.00000
    257      -6.0413      1.00000
    258      -5.9870      1.00000
    259      -5.9854      1.00000
    260      -5.9504      1.00000
    261      -5.9329      1.00000
    262      -5.8809      1.00000
    263      -5.8655      1.00000
    264      -5.8142      1.00000
    265      -5.8075      1.00000
    266      -5.7614      1.00000
    267      -5.7051      1.00000
    268      -5.6979      1.00000
    269      -5.6443      1.00000
    270      -5.5975      1.00000
    271      -5.5852      1.00000
    272      -5.5021      1.00000
    273      -5.4805      1.00000
    274      -5.4514      1.00000
    275      -5.4404      1.00000
    276      -5.4131      1.00000
    277      -5.4090      1.00000
    278      -5.3595      1.00000
    279      -5.3290      1.00000
    280      -5.3204      1.00000
    281      -5.2670      1.00000
    282      -5.2616      1.00000
    283      -5.2438      1.00000
    284      -5.2134      1.00000
    285      -5.1641      1.00000
    286      -5.1517      1.00000
    287      -5.1269      1.00000
    288      -5.1060      1.00000
    289      -5.0866      1.00000
    290      -5.0554      1.00000
    291      -5.0157      1.00000
    292      -4.9688      1.00000
    293      -4.9560      1.00000
    294      -4.9251      1.00000
    295      -4.8913      1.00000
    296      -4.8653      1.00000
    297      -4.8559      1.00000
    298      -4.8280      1.00000
    299      -4.8179      1.00000
    300      -4.8107      1.00000
    301      -4.7823      1.00000
    302      -4.7666      1.00000
    303      -4.7531      1.00000
    304      -4.7098      1.00000
    305      -4.6825      1.00000
    306      -4.6620      1.00000
    307      -4.6416      1.00000
    308      -4.6121      1.00000
    309      -4.5903      1.00000
    310      -4.5639      1.00000
    311      -4.5428      1.00000
    312      -4.4902      1.00000
    313      -4.4495      1.00000
    314      -4.4195      1.00000
    315      -4.3951      1.00000
    316      -4.3553      1.00000
    317      -4.3348      1.00000
    318      -4.3185      1.00000
    319      -4.2792      1.00000
    320      -4.2684      1.00000
    321      -4.2297      1.00000
    322      -4.2219      1.00000
    323      -4.2160      1.00000
    324      -4.1915      1.00000
    325      -4.1461      1.00000
    326      -4.1327      1.00000
    327      -4.1201      1.00000
    328      -4.0445      1.00000
    329      -4.0239      1.00000
    330      -4.0061      1.00000
    331      -3.9967      1.00000
    332      -3.9504      1.00000
    333      -3.9113      1.00000
    334      -3.8591      1.00000
    335      -3.8487      1.00000
    336      -3.8303      1.00000
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    338      -3.7461      1.00000
    339      -3.6966      1.00000
    340      -3.6696      1.00000
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    342      -3.6122      1.00000
    343      -3.5807      1.00000
    344      -3.5614      1.00000
    345      -3.4995      1.00000
    346      -3.4933      1.00000
    347      -3.4321      1.00000
    348      -3.4265      1.00000
    349      -3.3975      1.00000
    350      -3.3735      1.00000
    351      -3.3362      1.00000
    352      -3.2276      1.00000
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    356      -3.1552      1.00000
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    370      -2.6724      1.00000
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    380      -2.0270      1.00000
    381      -1.7715      1.00000
    382      -1.6624      1.00000
    383      -1.6039      1.00000
    384      -1.2674      1.00000
    385      -1.1246      1.00000
    386      -0.9897      1.00000
    387       0.6900      0.00000
    388       2.4341      0.00000
    389       3.2982      0.00000
    390       3.9070      0.00000
    391       4.2730      0.00000
    392       4.3528      0.00000
    393       4.8276      0.00000
    394       4.9055      0.00000
    395       4.9911      0.00000
    396       5.0787      0.00000
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    399       5.3753      0.00000
    400       5.4586      0.00000
    401       5.4653      0.00000
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    515       9.5740      0.00000
    516       9.6279      0.00000
    517       9.6823      0.00000
    518       9.6998      0.00000
    519       9.7189      0.00000
    520       9.7781      0.00000
 Fermi energy:        -0.7601993149

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7386      1.00000
      2    -140.5131      1.00000
      3    -139.9859      1.00000
      4    -138.6769      1.00000
      5    -138.6495      1.00000
      6    -137.8195      1.00000
      7    -136.6839      1.00000
      8    -136.0890      1.00000
      9    -117.0918      1.00000
     10    -107.2778      1.00000
     11    -106.8835      1.00000
     12    -106.7386      1.00000
     13    -106.3819      1.00000
     14    -106.3552      1.00000
     15    -106.2832      1.00000
     16    -106.2562      1.00000
     17    -106.2006      1.00000
     18    -106.0807      1.00000
     19    -105.7631      1.00000
     20    -105.2105      1.00000
     21    -104.9591      1.00000
     22    -104.8027      1.00000
     23    -104.6621      1.00000
     24     -95.0301      1.00000
     25     -94.9642      1.00000
     26     -94.8543      1.00000
     27     -94.7368      1.00000
     28     -94.7322      1.00000
     29     -94.7284      1.00000
     30     -94.2297      1.00000
     31     -94.1948      1.00000
     32     -94.1814      1.00000
     33     -92.9539      1.00000
     34     -92.9321      1.00000
     35     -92.8866      1.00000
     36     -92.8472      1.00000
     37     -92.8271      1.00000
     38     -92.8175      1.00000
     39     -92.1138      1.00000
     40     -91.9975      1.00000
     41     -91.9902      1.00000
     42     -90.9106      1.00000
     43     -90.9009      1.00000
     44     -90.8876      1.00000
     45     -90.3105      1.00000
     46     -90.3018      1.00000
     47     -90.2942      1.00000
     48     -73.0356      1.00000
     49     -72.9886      1.00000
     50     -72.9257      1.00000
     51     -67.0779      1.00000
     52     -66.9869      1.00000
     53     -66.9525      1.00000
     54     -66.6345      1.00000
     55     -66.6166      1.00000
     56     -66.5882      1.00000
     57     -66.4956      1.00000
     58     -66.4638      1.00000
     59     -66.4452      1.00000
     60     -66.1673      1.00000
     61     -66.1169      1.00000
     62     -66.1021      1.00000
     63     -66.0906      1.00000
     64     -66.0660      1.00000
     65     -66.0596      1.00000
     66     -66.0454      1.00000
     67     -66.0364      1.00000
     68     -66.0149      1.00000
     69     -65.9847      1.00000
     70     -65.9524      1.00000
     71     -65.9473      1.00000
     72     -65.9385      1.00000
     73     -65.9334      1.00000
     74     -65.9031      1.00000
     75     -65.8444      1.00000
     76     -65.8182      1.00000
     77     -65.7686      1.00000
     78     -65.5114      1.00000
     79     -65.4879      1.00000
     80     -65.4767      1.00000
     81     -64.9925      1.00000
     82     -64.9391      1.00000
     83     -64.8823      1.00000
     84     -64.7352      1.00000
     85     -64.6931      1.00000
     86     -64.6354      1.00000
     87     -64.5622      1.00000
     88     -64.5404      1.00000
     89     -64.4900      1.00000
     90     -64.4356      1.00000
     91     -64.3948      1.00000
     92     -64.3431      1.00000
     93     -26.3153      1.00000
     94     -25.9922      1.00000
     95     -25.2162      1.00000
     96     -24.9749      1.00000
     97     -24.9577      1.00000
     98     -24.6889      1.00000
     99     -24.6530      1.00000
    100     -24.4658      1.00000
    101     -24.3541      1.00000
    102     -24.2665      1.00000
    103     -23.9012      1.00000
    104     -23.8116      1.00000
    105     -23.7577      1.00000
    106     -23.7025      1.00000
    107     -23.5512      1.00000
    108     -23.5161      1.00000
    109     -23.3973      1.00000
    110     -23.3767      1.00000
    111     -23.3344      1.00000
    112     -23.1169      1.00000
    113     -23.0921      1.00000
    114     -22.9894      1.00000
    115     -22.9105      1.00000
    116     -22.7073      1.00000
    117     -22.6797      1.00000
    118     -22.5597      1.00000
    119     -22.5129      1.00000
    120     -22.3786      1.00000
    121     -22.3375      1.00000
    122     -22.3096      1.00000
    123     -22.3022      1.00000
    124     -22.2223      1.00000
    125     -22.0553      1.00000
    126     -22.0509      1.00000
    127     -22.0399      1.00000
    128     -22.0005      1.00000
    129     -21.9213      1.00000
    130     -21.8829      1.00000
    131     -21.8223      1.00000
    132     -21.7677      1.00000
    133     -21.7337      1.00000
    134     -21.6732      1.00000
    135     -21.5913      1.00000
    136     -21.5384      1.00000
    137     -21.5111      1.00000
    138     -21.4949      1.00000
    139     -21.4699      1.00000
    140     -21.3904      1.00000
    141     -21.3118      1.00000
    142     -21.2013      1.00000
    143     -21.1865      1.00000
    144     -21.1440      1.00000
    145     -21.0778      1.00000
    146     -21.0266      1.00000
    147     -21.0038      1.00000
    148     -20.8598      1.00000
    149     -20.8272      1.00000
    150     -20.7549      1.00000
    151     -20.5982      1.00000
    152     -20.5731      1.00000
    153     -20.4164      1.00000
    154     -20.2787      1.00000
    155     -20.2692      1.00000
    156     -19.8184      1.00000
    157     -19.6771      1.00000
    158     -19.5092      1.00000
    159     -19.2582      1.00000
    160     -19.0000      1.00000
    161     -18.8348      1.00000
    162     -18.5438      1.00000
    163     -18.4782      1.00000
    164     -18.3405      1.00000
    165     -14.4955      1.00000
    166     -13.6615      1.00000
    167     -13.2460      1.00000
    168     -12.9425      1.00000
    169     -12.3020      1.00000
    170     -12.2655      1.00000
    171     -12.1729      1.00000
    172     -12.0756      1.00000
    173     -11.8451      1.00000
    174     -11.6452      1.00000
    175     -11.4906      1.00000
    176     -11.3499      1.00000
    177     -11.2321      1.00000
    178     -11.0990      1.00000
    179     -10.9388      1.00000
    180     -10.8239      1.00000
    181     -10.6124      1.00000
    182     -10.5635      1.00000
    183     -10.4878      1.00000
    184     -10.3669      1.00000
    185     -10.2878      1.00000
    186     -10.1889      1.00000
    187     -10.0895      1.00000
    188     -10.0229      1.00000
    189      -9.9389      1.00000
    190      -9.8228      1.00000
    191      -9.7340      1.00000
    192      -9.6535      1.00000
    193      -9.5789      1.00000
    194      -9.4727      1.00000
    195      -9.4347      1.00000
    196      -9.3269      1.00000
    197      -9.2211      1.00000
    198      -9.2027      1.00000
    199      -9.1390      1.00000
    200      -9.1127      1.00000
    201      -9.0413      1.00000
    202      -8.9106      1.00000
    203      -8.7659      1.00000
    204      -8.6597      1.00000
    205      -8.6397      1.00000
    206      -8.5691      1.00000
    207      -8.4906      1.00000
    208      -8.4609      1.00000
    209      -8.3925      1.00000
    210      -8.3738      1.00000
    211      -8.3180      1.00000
    212      -8.2701      1.00000
    213      -8.2580      1.00000
    214      -8.2026      1.00000
    215      -8.1488      1.00000
    216      -8.0913      1.00000
    217      -8.0251      1.00000
    218      -7.9994      1.00000
    219      -7.9300      1.00000
    220      -7.9160      1.00000
    221      -7.8907      1.00000
    222      -7.8181      1.00000
    223      -7.6615      1.00000
    224      -7.6131      1.00000
    225      -7.5501      1.00000
    226      -7.5069      1.00000
    227      -7.3980      1.00000
    228      -7.2980      1.00000
    229      -7.2690      1.00000
    230      -7.1863      1.00000
    231      -7.1604      1.00000
    232      -7.1463      1.00000
    233      -7.1003      1.00000
    234      -7.0410      1.00000
    235      -6.9804      1.00000
    236      -6.9278      1.00000
    237      -6.9198      1.00000
    238      -6.8313      1.00000
    239      -6.7770      1.00000
    240      -6.6916      1.00000
    241      -6.6844      1.00000
    242      -6.6289      1.00000
    243      -6.5825      1.00000
    244      -6.5511      1.00000
    245      -6.5150      1.00000
    246      -6.4834      1.00000
    247      -6.4771      1.00000
    248      -6.4391      1.00000
    249      -6.4263      1.00000
    250      -6.3324      1.00000
    251      -6.2948      1.00000
    252      -6.2656      1.00000
    253      -6.1592      1.00000
    254      -6.1531      1.00000
    255      -6.1023      1.00000
    256      -6.0404      1.00000
    257      -5.9881      1.00000
    258      -5.9794      1.00000
    259      -5.9585      1.00000
    260      -5.9241      1.00000
    261      -5.9022      1.00000
    262      -5.8800      1.00000
    263      -5.8123      1.00000
    264      -5.7996      1.00000
    265      -5.7913      1.00000
    266      -5.7329      1.00000
    267      -5.6836      1.00000
    268      -5.6706      1.00000
    269      -5.6098      1.00000
    270      -5.5933      1.00000
    271      -5.5741      1.00000
    272      -5.4909      1.00000
    273      -5.4664      1.00000
    274      -5.4446      1.00000
    275      -5.4336      1.00000
    276      -5.4098      1.00000
    277      -5.4072      1.00000
    278      -5.3505      1.00000
    279      -5.3205      1.00000
    280      -5.3022      1.00000
    281      -5.2604      1.00000
    282      -5.2367      1.00000
    283      -5.2136      1.00000
    284      -5.1897      1.00000
    285      -5.1516      1.00000
    286      -5.1434      1.00000
    287      -5.1109      1.00000
    288      -5.0889      1.00000
    289      -5.0669      1.00000
    290      -5.0472      1.00000
    291      -4.9866      1.00000
    292      -4.9570      1.00000
    293      -4.9246      1.00000
    294      -4.8903      1.00000
    295      -4.8717      1.00000
    296      -4.8533      1.00000
    297      -4.8285      1.00000
    298      -4.8141      1.00000
    299      -4.8055      1.00000
    300      -4.7888      1.00000
    301      -4.7764      1.00000
    302      -4.7643      1.00000
    303      -4.7132      1.00000
    304      -4.6938      1.00000
    305      -4.6644      1.00000
    306      -4.6524      1.00000
    307      -4.6018      1.00000
    308      -4.5854      1.00000
    309      -4.5578      1.00000
    310      -4.5389      1.00000
    311      -4.4875      1.00000
    312      -4.4535      1.00000
    313      -4.4174      1.00000
    314      -4.4127      1.00000
    315      -4.3740      1.00000
    316      -4.3316      1.00000
    317      -4.3265      1.00000
    318      -4.2787      1.00000
    319      -4.2495      1.00000
    320      -4.2418      1.00000
    321      -4.2241      1.00000
    322      -4.1989      1.00000
    323      -4.1634      1.00000
    324      -4.1442      1.00000
    325      -4.1274      1.00000
    326      -4.0957      1.00000
    327      -4.0408      1.00000
    328      -4.0210      1.00000
    329      -3.9990      1.00000
    330      -3.9835      1.00000
    331      -3.9419      1.00000
    332      -3.9336      1.00000
    333      -3.8864      1.00000
    334      -3.8518      1.00000
    335      -3.8277      1.00000
    336      -3.7929      1.00000
    337      -3.7410      1.00000
    338      -3.7101      1.00000
    339      -3.6740      1.00000
    340      -3.6610      1.00000
    341      -3.6190      1.00000
    342      -3.6042      1.00000
    343      -3.5685      1.00000
    344      -3.5544      1.00000
    345      -3.4977      1.00000
    346      -3.4708      1.00000
    347      -3.4271      1.00000
    348      -3.4207      1.00000
    349      -3.3761      1.00000
    350      -3.3388      1.00000
    351      -3.2428      1.00000
    352      -3.2248      1.00000
    353      -3.2089      1.00000
    354      -3.1845      1.00000
    355      -3.1437      1.00000
    356      -3.1269      1.00000
    357      -3.1005      1.00000
    358      -3.0208      1.00000
    359      -2.9807      1.00000
    360      -2.9425      1.00000
    361      -2.9111      1.00000
    362      -2.8469      1.00000
    363      -2.8323      1.00000
    364      -2.7970      1.00000
    365      -2.7685      1.00000
    366      -2.7449      1.00000
    367      -2.7228      1.00000
    368      -2.6986      1.00000
    369      -2.6694      1.00000
    370      -2.6389      1.00000
    371      -2.5407      1.00000
    372      -2.4904      1.00000
    373      -2.4715      1.00000
    374      -2.4471      1.00000
    375      -2.3748      1.00000
    376      -2.3100      1.00000
    377      -2.1846      1.00000
    378      -2.1208      1.00000
    379      -2.0267      1.00000
    380      -1.7715      1.00000
    381      -1.6624      1.00000
    382      -1.6039      1.00000
    383      -1.2674      1.00000
    384      -1.1246      1.00000
    385      -0.9896      1.00000
    386      -0.5412      0.00000
    387       0.6892      0.00000
    388       2.4362      0.00000
    389       3.3295      0.00000
    390       3.9135      0.00000
    391       4.3042      0.00000
    392       4.3619      0.00000
    393       4.8320      0.00000
    394       4.9162      0.00000
    395       4.9975      0.00000
    396       5.0999      0.00000
    397       5.1191      0.00000
    398       5.2796      0.00000
    399       5.3770      0.00000
    400       5.4641      0.00000
    401       5.4710      0.00000
    402       5.5912      0.00000
    403       5.6669      0.00000
    404       5.7310      0.00000
    405       5.8097      0.00000
    406       5.8429      0.00000
    407       5.9116      0.00000
    408       5.9642      0.00000
    409       5.9739      0.00000
    410       6.0032      0.00000
    411       6.1033      0.00000
    412       6.1559      0.00000
    413       6.2023      0.00000
    414       6.2449      0.00000
    415       6.2596      0.00000
    416       6.3783      0.00000
    417       6.4259      0.00000
    418       6.4599      0.00000
    419       6.4946      0.00000
    420       6.5011      0.00000
    421       6.5816      0.00000
    422       6.6393      0.00000
    423       6.7251      0.00000
    424       6.7380      0.00000
    425       6.7888      0.00000
    426       6.8041      0.00000
    427       6.8591      0.00000
    428       6.9053      0.00000
    429       6.9191      0.00000
    430       6.9702      0.00000
    431       6.9860      0.00000
    432       7.0566      0.00000
    433       7.0709      0.00000
    434       7.0899      0.00000
    435       7.1381      0.00000
    436       7.1839      0.00000
    437       7.2624      0.00000
    438       7.2859      0.00000
    439       7.3010      0.00000
    440       7.3587      0.00000
    441       7.3764      0.00000
    442       7.4092      0.00000
    443       7.4288      0.00000
    444       7.4582      0.00000
    445       7.5318      0.00000
    446       7.5728      0.00000
    447       7.5976      0.00000
    448       7.6004      0.00000
    449       7.6359      0.00000
    450       7.6515      0.00000
    451       7.6542      0.00000
    452       7.6990      0.00000
    453       7.7106      0.00000
    454       7.7689      0.00000
    455       7.7851      0.00000
    456       7.8094      0.00000
    457       7.8138      0.00000
    458       7.8674      0.00000
    459       7.9084      0.00000
    460       7.9386      0.00000
    461       7.9869      0.00000
    462       8.0070      0.00000
    463       8.0295      0.00000
    464       8.0637      0.00000
    465       8.0695      0.00000
    466       8.1090      0.00000
    467       8.1257      0.00000
    468       8.1354      0.00000
    469       8.1621      0.00000
    470       8.2168      0.00000
    471       8.2566      0.00000
    472       8.2792      0.00000
    473       8.3125      0.00000
    474       8.3195      0.00000
    475       8.3465      0.00000
    476       8.3546      0.00000
    477       8.4113      0.00000
    478       8.4407      0.00000
    479       8.4531      0.00000
    480       8.4902      0.00000
    481       8.5214      0.00000
    482       8.5523      0.00000
    483       8.5674      0.00000
    484       8.6229      0.00000
    485       8.6385      0.00000
    486       8.6476      0.00000
    487       8.6865      0.00000
    488       8.7119      0.00000
    489       8.7333      0.00000
    490       8.7516      0.00000
    491       8.7898      0.00000
    492       8.8233      0.00000
    493       8.8606      0.00000
    494       8.8707      0.00000
    495       8.9307      0.00000
    496       9.0011      0.00000
    497       9.0111      0.00000
    498       9.0548      0.00000
    499       9.0731      0.00000
    500       9.1186      0.00000
    501       9.1650      0.00000
    502       9.1789      0.00000
    503       9.2331      0.00000
    504       9.2422      0.00000
    505       9.2757      0.00000
    506       9.3112      0.00000
    507       9.3484      0.00000
    508       9.3831      0.00000
    509       9.4057      0.00000
    510       9.4314      0.00000
    511       9.4723      0.00000
    512       9.4820      0.00000
    513       9.5016      0.00000
    514       9.5487      0.00000
    515       9.5788      0.00000
    516       9.6311      0.00000
    517       9.6892      0.00000
    518       9.7029      0.00000
    519       9.7218      0.00000
    520       9.7800      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
-79.604  16.957 -16.830   0.059   0.033   0.009   0.051   0.028
 16.957   3.724  -6.533  -0.006  -0.008   0.006  -0.005  -0.007
-16.830  -6.533  15.599   0.010   0.011  -0.018   0.006   0.008
  0.059  -0.006   0.010 -75.957  -0.524  -0.214 -66.181  -0.439
  0.033  -0.008   0.011  -0.524 -76.360  -0.001  -0.439 -66.517
  0.009   0.006  -0.018  -0.214  -0.001 -76.321  -0.180  -0.001
  0.051  -0.005   0.006 -66.181  -0.439  -0.180 -57.715  -0.368
  0.028  -0.007   0.008  -0.439 -66.517  -0.001  -0.368 -57.996
  0.010   0.006  -0.021  -0.180  -0.001 -66.488  -0.151  -0.000
  0.021  -0.011   0.013   6.801  -0.299  -0.115   3.506  -0.271
  0.022   0.000   0.012  -0.299   6.564   0.000  -0.271   3.291
 -0.002  -0.002  -0.030  -0.115   0.000   6.617  -0.104   0.002
 -0.229   0.050  -0.045   0.023   0.005   0.045   0.021   0.002
 -0.558   0.129  -0.128   0.017   0.039   0.005   0.013   0.035
 -0.135   0.037  -0.047  -0.030   0.021  -0.016  -0.025   0.021
 -0.002   0.000  -0.013   0.005   0.016   0.036   0.002   0.015
 -0.194   0.039  -0.022  -0.045   0.010   0.021  -0.040   0.007
  0.225  -0.029  -0.016  -0.025  -0.015  -0.036  -0.022  -0.011
  0.563  -0.077  -0.057  -0.019  -0.017  -0.015  -0.015  -0.016
  0.141  -0.024  -0.012   0.027  -0.000  -0.007   0.023  -0.003
 -0.006  -0.003   0.024  -0.015  -0.018  -0.052  -0.011  -0.016
  0.191  -0.020  -0.023   0.028  -0.017   0.019   0.025  -0.013
 -0.204  -0.009  -0.041   0.013   0.022   0.023   0.013   0.021
 -0.523  -0.026  -0.087   0.018  -0.006   0.022   0.018  -0.009
 -0.138  -0.006  -0.018  -0.021  -0.017   0.030  -0.017  -0.018
  0.011   0.010  -0.005   0.022   0.010   0.058   0.021   0.010
 -0.173  -0.013  -0.036  -0.007   0.020  -0.055  -0.003   0.018
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.004   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.019  -0.030  -0.016  -0.017  -0.029
  0.012   0.000  -0.038   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.034  -0.016  -0.024   0.008  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.006   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.022   0.012   0.013
  0.004   0.004  -0.001   0.040  -0.052   0.024   0.032  -0.044
  0.007   0.011  -0.009   0.065   0.199   0.089   0.056   0.166
 -0.004  -0.006   0.010   0.147   0.287   0.076   0.122   0.234
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.061   0.003
  0.014   0.013  -0.003   0.076   0.130  -0.015   0.066   0.111
 -0.002   0.007  -0.004  -0.216  -0.011  -0.149  -0.176  -0.012
 -0.013  -0.018  -0.002  -0.105  -0.087   0.151  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.506  16.711 -16.656   0.062   0.013   0.067   0.055   0.012
 16.711   3.725  -6.592  -0.007   0.001  -0.019  -0.005   0.001
-16.656  -6.592  15.516   0.015   0.000   0.025   0.009  -0.002
  0.062  -0.007   0.015 -75.311   0.034   0.011 -65.632   0.037
  0.013   0.001   0.000   0.034 -75.265   0.011   0.037 -65.585
  0.067  -0.019   0.025   0.011   0.011 -75.334   0.012   0.006
  0.055  -0.005   0.009 -65.632   0.037   0.012 -57.249   0.037
  0.012   0.001  -0.002   0.037 -65.585   0.006   0.037 -57.204
  0.058  -0.019   0.015   0.012   0.006 -65.641   0.012   0.003
  0.026  -0.012   0.005   7.268  -0.066  -0.026   3.910  -0.072
  0.001  -0.005  -0.003  -0.066   7.209   0.028  -0.072   3.844
  0.069   0.011  -0.023  -0.026   0.028   7.154  -0.028   0.032
  0.021   0.008  -0.005   0.035  -0.017   0.038   0.029  -0.015
  0.063   0.020  -0.016   0.010   0.058  -0.017   0.009   0.050
  0.043  -0.003   0.002  -0.016   0.042  -0.051  -0.015   0.037
  0.010  -0.017   0.015  -0.017   0.036  -0.026  -0.015   0.029
 -0.003   0.026  -0.026  -0.048  -0.018   0.090  -0.043  -0.014
  0.015  -0.010  -0.073  -0.041   0.011  -0.028  -0.037   0.010
  0.038  -0.029  -0.207  -0.009  -0.038   0.011  -0.007  -0.034
 -0.018  -0.005  -0.050   0.012  -0.024   0.038   0.010  -0.021
 -0.032   0.008   0.039   0.011  -0.045   0.025   0.010  -0.040
  0.050  -0.018  -0.086   0.031   0.017  -0.071   0.027   0.014
 -0.045  -0.014   0.042   0.040  -0.010   0.013   0.039  -0.008
 -0.115  -0.036   0.103   0.007   0.021  -0.010   0.007   0.015
 -0.003  -0.003   0.027  -0.002   0.010  -0.028  -0.001   0.006
  0.046   0.020  -0.007  -0.010   0.045  -0.026  -0.008   0.045
 -0.089  -0.030   0.039  -0.012  -0.016   0.053  -0.007  -0.016
 -0.002  -0.000   0.005  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.026   0.024   0.056
  0.003  -0.001  -0.008   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.016   0.020  -0.021   0.063   0.021  -0.019
 -0.009   0.002   0.024   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.003  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.003   0.010  -0.129  -0.242   0.138  -0.111  -0.218
 -0.007   0.001  -0.006  -0.200  -0.172  -0.184  -0.179  -0.156
 -0.019   0.001  -0.006  -0.109   0.083  -0.200  -0.095   0.075
  0.016   0.004   0.008  -0.184  -0.227   0.065  -0.165  -0.199
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.963   0.003   0.003  -0.056  -0.142  -0.005   0.061   0.150   0.001  -0.002  -0.003  -0.059  -0.165  -0.032   0.073
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.000
  0.002   0.003  -0.001   3.304   0.948   0.262  -1.396  -1.015  -0.279   0.039   0.025   0.007  -0.057  -0.042   0.015  -0.035
 -0.001  -0.056  -0.000   0.948   4.100  -0.068  -1.015  -2.246   0.073   0.025   0.061  -0.002  -0.079   0.017   0.050  -0.111
  0.003  -0.142  -0.001   0.262  -0.068   3.768  -0.279   0.073  -1.886   0.007  -0.002   0.052   0.048   0.092   0.001   0.030
 -0.002  -0.005   0.001  -1.396  -1.015  -0.279   1.495   1.086   0.297  -0.038  -0.027  -0.007   0.062   0.046  -0.016   0.039
  0.001   0.061   0.000  -1.015  -2.246   0.073   1.086   2.402  -0.078  -0.027  -0.062   0.002   0.086  -0.020  -0.055   0.120
 -0.003   0.150   0.001  -0.279   0.073  -1.886   0.297  -0.078   2.013  -0.007   0.002  -0.053  -0.052  -0.099   0.001  -0.031
 -0.000   0.001  -0.000   0.039   0.025   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002  -0.000   0.025   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.001  -0.000
 -0.001  -0.059   0.000  -0.057  -0.079   0.048   0.062   0.086  -0.052  -0.002  -0.003   0.001   2.012  -0.068  -0.048  -0.049
 -0.002  -0.165   0.002  -0.042   0.017   0.092   0.046  -0.020  -0.099  -0.001   0.001   0.002  -0.068   1.800  -0.166  -0.181
 -0.001  -0.032   0.001   0.015   0.050   0.001  -0.016  -0.055   0.001   0.001   0.003  -0.001  -0.048  -0.166   1.907  -0.140
  0.000   0.073   0.000  -0.035  -0.111   0.030   0.039   0.120  -0.031  -0.002  -0.003  -0.000  -0.049  -0.181  -0.140   1.870
 -0.001  -0.115   0.000  -0.085   0.022   0.055   0.093  -0.023  -0.062  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.028   0.000   0.051   0.061   0.011  -0.056  -0.066  -0.012   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.100   0.000  -0.002  -0.058   0.053   0.002   0.063  -0.058   0.000  -0.002   0.002   0.010  -0.024   0.017   0.017
 -0.000   0.034   0.000  -0.032  -0.092   0.072   0.035   0.100  -0.078  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.011  -0.000   0.055   0.053   0.089  -0.060  -0.058  -0.097   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.018   0.048  -0.119  -0.020  -0.053   0.130   0.001   0.001  -0.003  -0.006  -0.014  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.007   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.004   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.001  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.016   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.007  -0.025  -0.000  -0.006   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.022  -0.038  -0.047   0.024   0.031   0.039  -0.001  -0.001  -0.001  -0.000  -0.005  -0.003  -0.005
 -0.001   0.021   0.000  -0.070  -0.125  -0.006   0.067   0.115   0.005  -0.002  -0.003  -0.000   0.003   0.006   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.006  -0.021  -0.006   0.003   0.017   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.015   0.001   0.011   0.013  -0.002  -0.000  -0.000   0.000  -0.001  -0.002  -0.003   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.043  -0.045  -0.035  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.027  -0.044  -0.016  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.020  -0.001   0.003  -0.033   0.090  -0.003   0.037  -0.101   0.000  -0.001   0.003  -0.016  -0.066  -0.056  -0.069
  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   0.003   0.000   0.011  -0.004   0.023  -0.003   0.010  -0.023   0.002   0.001   0.001   0.005  -0.018  -0.009  -0.026
 -0.001  -0.033   0.000  -0.004   0.043  -0.071   0.010  -0.034   0.079   0.001   0.003  -0.002   0.011   0.074   0.059   0.074
  0.002   0.090   0.000   0.023  -0.071   0.179  -0.023   0.079  -0.188   0.001  -0.002   0.007  -0.050  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.003   0.010  -0.023  -0.007  -0.017   0.023  -0.000  -0.000  -0.001  -0.006   0.020   0.010   0.029
  0.001   0.037  -0.000   0.010  -0.034   0.079  -0.017   0.023  -0.088  -0.000  -0.002   0.003  -0.012  -0.080  -0.063  -0.080
 -0.003  -0.101   0.000  -0.023   0.079  -0.188   0.023  -0.088   0.196  -0.001   0.003  -0.007   0.054   0.192   0.157   0.187
  0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.002
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.005   0.011  -0.050  -0.006  -0.012   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.066   0.001  -0.018   0.074  -0.177   0.020  -0.080   0.192  -0.001   0.003  -0.006   0.058   0.208   0.156   0.182
 -0.000  -0.056   0.000  -0.009   0.059  -0.144   0.010  -0.063   0.157  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.026   0.074  -0.172   0.029  -0.080   0.187  -0.001   0.002  -0.006   0.050   0.182   0.139   0.164
  0.000   0.072  -0.000   0.020  -0.073   0.175  -0.022   0.079  -0.190   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.011  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.003   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.029
 -0.000  -0.009   0.000  -0.002   0.009  -0.023   0.003  -0.009   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.001   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000   0.000  -0.002  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2933: real time      0.2943
    STRESS:  cpu time      2.9718: real time      2.9802
    FORCOR:  cpu time      0.4099: real time      0.4109
    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  1009.34199  1009.34199  1009.34199
  Ewald     163.07031 -1267.03384 -4588.17017 -1691.58694   -84.85516 -3638.01392
  Hartree 23053.29211 21969.79248 18954.58504 -1602.71307  -227.23682 -3322.04062
  E(xc)   -4576.32951 -4575.54531 -4574.96031     0.06176    -0.30049    -0.22655
  Local  -38612.10306-36124.01924-29772.63723  3302.61304   332.72073  6952.45090
  n-local   468.69183   446.52383   441.71393    -1.53639     7.33963     0.43579
  augment  3751.78749  3758.92621  3754.56372    -2.33364    -7.63926     0.54220
  Kinetic 14741.19565 14780.98624 14774.46175    -4.48923   -20.06429     6.87538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.05318    -1.02763    -1.10128     0.01554    -0.03566     0.02318
  in kB      -0.74404    -0.72599    -0.77802     0.01098    -0.02519     0.01638
  external pressure =       -0.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.85
      direct lattice vectors                 reciprocal lattice vectors
    13.934830352  0.059079617  0.103538513     0.071588385  0.042101702 -0.000573266
    -6.910736314 11.750304988 -0.035953297    -0.000359627  0.084892545 -0.000039442
     0.106601267  0.006871081 13.816798980    -0.000537395 -0.000094594  0.072379857

  length of vectors
    13.935340238 13.631919760 13.817211914     0.083052868  0.084893316  0.072381914


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.464E+02 -.984E+01   0.207E+03 0.486E+02 0.104E+02   -.870E+01 -.214E+01 -.518E+00
   0.211E+03 -.386E+02 0.295E+03   -.210E+03 0.437E+02 -.288E+03   -.174E+01 -.503E+01 -.633E+01
   -.250E+02 -.315E+03 -.224E+03   0.263E+02 0.324E+03 0.230E+03   -.137E+01 -.867E+01 -.675E+01
   -.563E+03 0.386E+02 0.493E+03   0.579E+03 -.414E+02 -.511E+03   -.164E+02 0.280E+01 0.177E+02
   0.152E+03 0.245E+03 -.189E+03   -.152E+03 -.245E+03 0.189E+03   -.436E+00 0.366E-01 0.881E+00
   -.913E+01 -.305E+03 -.256E+03   0.628E+01 0.304E+03 0.257E+03   0.286E+01 0.664E+00 -.115E+01
   0.262E+03 0.839E+02 -.158E+03   -.253E+03 -.930E+02 0.154E+03   -.896E+01 0.919E+01 0.358E+01
   0.667E+02 0.246E+03 0.423E+03   -.762E+02 -.241E+03 -.416E+03   0.951E+01 -.563E+01 -.675E+01
   -.406E+02 0.346E+03 0.258E+03   0.403E+02 -.346E+03 -.256E+03   0.300E+00 -.748E+00 -.179E+01
   -.213E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.423E+00 0.842E+01 0.174E+01
   -.337E+02 0.298E+03 0.256E+03   0.421E+02 -.302E+03 -.252E+03   -.839E+01 0.406E+01 -.322E+01
   -.295E+03 0.431E+02 -.275E+03   0.293E+03 -.465E+02 0.267E+03   0.120E+01 0.343E+01 0.793E+01
   -.453E+02 -.262E+03 -.162E+03   0.415E+02 0.259E+03 0.165E+03   0.386E+01 0.368E+01 -.351E+01
   -.174E+02 0.208E+03 0.216E+03   0.139E+02 -.208E+03 -.214E+03   0.352E+01 -.165E+00 -.157E+01
   -.177E+03 -.283E+03 0.217E+03   0.177E+03 0.279E+03 -.220E+03   -.338E+00 0.346E+01 0.302E+01
   0.563E+02 0.225E+03 0.334E+03   -.550E+02 -.229E+03 -.333E+03   -.138E+01 0.348E+01 -.320E+00
   -.220E+03 0.119E+03 -.222E+03   0.218E+03 -.119E+03 0.228E+03   0.128E+01 -.709E+00 -.604E+01
   -.143E+03 -.711E+02 -.278E+03   0.144E+03 0.704E+02 0.273E+03   -.588E+00 0.644E+00 0.471E+01
   0.357E+03 -.490E+02 0.222E+03   -.360E+03 0.530E+02 -.211E+03   0.254E+01 -.405E+01 -.111E+02
   0.196E+03 -.781E+01 0.161E+03   -.196E+03 0.128E+02 -.165E+03   -.777E+00 -.499E+01 0.324E+01
   0.310E+02 -.295E+03 -.218E+03   -.421E+02 0.295E+03 0.223E+03   0.111E+02 0.379E-01 -.511E+01
   0.196E+03 0.182E+03 -.166E+03   -.199E+03 -.174E+03 0.170E+03   0.237E+01 -.822E+01 -.350E+01
   0.520E-01 -.267E+03 -.292E+03   0.524E+00 0.266E+03 0.289E+03   -.568E+00 0.116E+01 0.346E+01
   0.131E+03 0.166E+02 -.756E+02   -.130E+03 -.117E+02 0.751E+02   -.130E+00 -.517E+01 0.564E+00
   0.111E+03 0.520E+02 -.107E+03   -.110E+03 -.554E+02 0.104E+03   -.121E+01 0.360E+01 0.309E+01
   -.120E+03 -.820E+02 -.103E+03   0.120E+03 0.884E+02 0.104E+03   -.702E+00 -.674E+01 -.121E+01
   0.868E+02 -.860E+02 0.105E+03   -.877E+02 0.858E+02 -.102E+03   0.939E+00 0.293E+00 -.310E+01
   0.882E+02 -.745E+02 0.120E+03   -.876E+02 0.755E+02 -.125E+03   -.608E+00 -.107E+01 0.511E+01
   -.631E+02 0.764E+02 -.161E+03   0.647E+02 -.755E+02 0.160E+03   -.167E+01 -.986E+00 0.155E+01
   -.103E+03 0.721E+02 -.111E+03   0.104E+03 -.698E+02 0.110E+03   -.167E+00 -.238E+01 0.111E+01
   -.656E+02 0.888E+02 -.110E+03   0.655E+02 -.897E+02 0.108E+03   0.151E+00 0.979E+00 0.210E+01
   0.119E+03 0.201E+03 0.742E+02   -.121E+03 -.196E+03 -.766E+02   0.155E+01 -.509E+01 0.258E+01
   -.110E+02 -.561E+02 -.238E+02   0.650E+01 0.557E+02 0.288E+02   0.467E+01 0.402E+00 -.518E+01
   -.149E+03 -.325E+02 0.800E+02   0.154E+03 0.306E+02 -.792E+02   -.519E+01 0.205E+01 -.825E+00
   -.113E+03 -.485E+02 0.909E+02   0.114E+03 0.500E+02 -.916E+02   -.719E+00 -.150E+01 0.593E+00
   0.571E+02 -.810E+02 0.117E+03   -.564E+02 0.755E+02 -.122E+03   -.682E+00 0.572E+01 0.573E+01
   0.947E+02 0.453E+02 -.213E+02   -.926E+02 -.461E+02 0.251E+02   -.213E+01 0.739E+00 -.395E+01
   -.103E+03 0.191E+03 -.119E+03   0.137E+03 -.192E+03 0.121E+03   -.344E+02 0.107E+01 -.210E+01
   -.176E+03 0.210E+03 -.115E+03   0.193E+03 -.226E+03 0.112E+03   -.164E+02 0.166E+02 0.316E+01
   0.779E+02 -.133E+03 -.292E+03   -.581E+02 0.141E+03 0.317E+03   -.199E+02 -.758E+01 -.251E+02
   -.826E+02 -.152E+03 0.327E+03   0.104E+03 0.146E+03 -.349E+03   -.211E+02 0.605E+01 0.226E+02
   0.261E+03 0.266E+02 0.509E+03   -.256E+03 0.175E+00 -.546E+03   -.538E+01 -.269E+02 0.375E+02
   0.563E+02 -.146E+03 -.383E+03   -.358E+02 0.154E+03 0.411E+03   -.205E+02 -.825E+01 -.285E+02
   -.136E+03 -.109E+03 0.307E+03   0.166E+03 0.895E+02 -.322E+03   -.295E+02 0.195E+02 0.148E+02
   -.130E+03 -.230E+03 -.254E+03   0.143E+03 0.247E+03 0.262E+03   -.132E+02 -.172E+02 -.858E+01
   0.167E+03 -.203E+03 0.140E+03   -.184E+03 0.219E+03 -.139E+03   0.171E+02 -.161E+02 -.912E+00
   0.148E+03 -.231E+03 0.573E+02   -.159E+03 0.250E+03 -.476E+02   0.115E+02 -.181E+02 -.975E+01
   -.243E+03 -.426E+02 -.206E+03   0.250E+03 0.322E+02 0.215E+03   -.770E+01 0.105E+02 -.915E+01
   -.609E+02 -.154E+03 0.350E+03   0.828E+02 0.144E+03 -.374E+03   -.219E+02 0.970E+01 0.241E+02
   0.113E+03 0.104E+03 -.389E+03   -.128E+03 -.899E+02 0.419E+03   0.149E+02 -.139E+02 -.301E+02
   0.394E+02 0.125E+03 0.184E+03   -.695E+02 -.137E+03 -.199E+03   0.302E+02 0.121E+02 0.147E+02
   0.751E+02 0.136E+03 -.379E+03   -.973E+02 -.129E+03 0.406E+03   0.223E+02 -.632E+01 -.272E+02
   -.196E+03 0.179E+03 0.316E+03   0.192E+03 -.195E+03 -.339E+03   0.385E+01 0.159E+02 0.234E+02
   0.886E+02 0.137E+03 -.299E+03   -.111E+03 -.129E+03 0.317E+03   0.228E+02 -.884E+01 -.186E+02
   -.579E+02 0.172E+03 0.334E+03   0.380E+02 -.184E+03 -.359E+03   0.199E+02 0.128E+02 0.251E+02
   0.358E+02 -.264E+03 0.367E+02   -.491E+02 0.273E+03 -.354E+02   0.133E+02 -.834E+01 -.124E+01
   -.944E+02 -.197E+03 -.165E+03   0.936E+02 0.204E+03 0.177E+03   0.811E+00 -.609E+01 -.125E+02
   0.419E+03 -.521E+02 0.203E+03   -.449E+03 0.379E+02 -.213E+03   0.307E+02 0.142E+02 0.999E+01
   -.111E+03 0.367E+03 -.470E+02   0.137E+03 -.386E+03 0.624E+02   -.258E+02 0.190E+02 -.154E+02
   -.464E+03 -.261E+03 -.112E+03   0.461E+03 0.293E+03 0.139E+03   0.305E+01 -.326E+02 -.271E+02
   0.351E+03 0.762E+02 0.143E+03   -.375E+03 -.103E+03 -.148E+03   0.243E+02 0.271E+02 0.543E+01
   -.190E+03 0.311E+03 0.831E+02   0.224E+03 -.325E+03 -.856E+02   -.339E+02 0.134E+02 0.257E+01
   0.418E+03 0.395E+02 -.131E+03   -.440E+03 -.417E+02 0.144E+03   0.225E+02 0.225E+01 -.130E+02
   0.598E+01 0.374E+03 -.125E+03   0.107E+02 -.389E+03 0.150E+03   -.167E+02 0.150E+02 -.255E+02
   0.758E+02 -.363E+03 0.485E+02   -.986E+02 0.378E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.888E+02 -.124E+02   0.422E+03 -.739E+02 -.133E+01   -.259E+02 -.150E+02 0.137E+02
   0.143E+03 -.336E+03 -.296E+00   -.174E+03 0.350E+03 -.849E+01   0.310E+02 -.146E+02 0.881E+01
   0.760E+02 -.376E+03 0.102E+03   -.102E+03 0.393E+03 -.123E+03   0.257E+02 -.175E+02 0.218E+02
   -.317E+03 -.902E+02 -.210E+03   0.336E+03 0.121E+03 0.219E+03   -.189E+02 -.309E+02 -.984E+01
   -.220E+03 -.128E+03 -.161E+03   0.232E+03 0.150E+03 0.156E+03   -.123E+02 -.223E+02 0.426E+01
   0.284E+03 0.397E+03 -.192E+03   -.288E+03 -.432E+03 0.203E+03   0.353E+01 0.350E+02 -.113E+02
   0.620E+02 0.215E+03 0.112E+03   -.606E+02 -.221E+03 -.119E+03   -.135E+01 0.562E+01 0.773E+01
   0.623E+02 0.115E+03 0.237E+03   -.818E+02 -.104E+03 -.241E+03   0.196E+02 -.116E+02 0.369E+01
   -.978E+02 -.229E+03 -.429E+03   0.107E+03 0.237E+03 0.453E+03   -.956E+01 -.774E+01 -.241E+02
   -.553E+02 -.344E+03 -.326E+03   0.579E+02 0.359E+03 0.340E+03   -.257E+01 -.151E+02 -.135E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.860E+01 0.297E+03 0.277E+03   -.317E+02 -.316E+03 -.297E+03   0.232E+02 0.196E+02 0.198E+02
   0.936E+01 0.843E+02 0.127E+03   -.850E-01 -.124E+03 -.129E+03   -.931E+01 0.400E+02 0.214E+01
   0.238E+02 0.222E+03 -.394E+03   -.317E+02 -.221E+03 0.427E+03   0.802E+01 -.168E+01 -.324E+02
   0.467E+02 0.320E+03 0.384E+03   -.503E+02 -.333E+03 -.402E+03   0.360E+01 0.132E+02 0.180E+02
   0.235E+03 -.593E+01 -.255E+03   -.242E+03 -.165E+02 0.284E+03   0.670E+01 0.225E+02 -.288E+02
   -.165E+03 -.121E+03 0.314E+03   0.187E+03 0.994E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.384E+03   0.170E+03 0.162E+03 -.415E+03   -.207E+02 0.893E+01 0.308E+02
   -.149E+02 -.906E+02 -.401E+03   0.367E+02 0.875E+02 0.428E+03   -.218E+02 0.313E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.948E+01 0.113E+02 0.257E+02
   0.209E+03 -.174E+02 0.297E+03   -.206E+03 0.391E+02 -.314E+03   -.393E+01 -.218E+02 0.166E+02
   -.129E+03 0.318E+02 -.403E+03   0.124E+03 -.514E+02 0.426E+03   0.542E+01 0.197E+02 -.235E+02
   0.225E+03 -.411E+02 0.248E+03   -.223E+03 0.690E+02 -.253E+03   -.158E+01 -.280E+02 0.538E+01
   0.197E+03 0.835E+02 0.296E+03   -.195E+03 -.711E+02 -.308E+03   -.183E+01 -.125E+02 0.124E+02
   -.202E+03 0.399E+02 -.301E+03   0.197E+03 -.658E+02 0.316E+03   0.535E+01 0.260E+02 -.145E+02
   -.288E+03 0.341E+02 -.276E+03   0.292E+03 -.595E+02 0.284E+03   -.444E+01 0.255E+02 -.873E+01
   0.119E+03 -.405E+03 -.162E+02   -.122E+03 0.427E+03 0.198E+02   0.255E+01 -.222E+02 -.363E+01
   0.224E+03 -.440E+03 0.452E+02   -.233E+03 0.463E+03 -.480E+02   0.826E+01 -.235E+02 0.286E+01
   0.103E+03 0.150E+03 -.651E+02   -.101E+03 -.153E+03 0.425E+02   -.198E+01 0.244E+01 0.227E+02
   -.868E+02 -.202E+03 -.197E+03   0.783E+02 0.223E+03 0.171E+03   0.857E+01 -.208E+02 0.260E+02
   0.735E+02 0.783E+02 -.539E+02   -.683E+02 -.675E+02 0.278E+02   -.527E+01 -.109E+02 0.261E+02
   0.296E+03 0.287E+03 0.994E+02   -.313E+03 -.297E+03 -.111E+03   0.170E+02 0.947E+01 0.117E+02
   -.323E+03 -.676E+02 -.356E+02   0.345E+03 0.791E+02 0.126E+02   -.213E+02 -.115E+02 0.231E+02
   -.358E+03 -.128E+03 -.239E+02   0.377E+03 0.144E+03 0.137E+00   -.183E+02 -.159E+02 0.238E+02
   -.163E+02 -.257E+03 -.843E+02   0.156E+02 0.276E+03 0.622E+02   0.709E+00 -.188E+02 0.221E+02
   0.311E+03 0.742E+02 0.328E+02   -.326E+03 -.863E+02 -.657E+01   0.149E+02 0.122E+02 -.263E+02
   -.182E+02 0.234E+03 -.312E+02   0.222E+02 -.228E+03 0.532E+02   -.403E+01 -.622E+01 -.221E+02
   0.305E+03 0.107E+03 0.172E+03   -.322E+03 -.121E+03 -.167E+03   0.170E+02 0.146E+02 -.503E+01
   0.301E+03 0.476E+01 0.445E+02   -.330E+03 -.148E+02 -.479E+02   0.290E+02 0.100E+02 0.341E+01
   -.239E+03 0.453E+03 -.755E+02   0.249E+03 -.476E+03 0.838E+02   -.915E+01 0.234E+02 -.830E+01
   -.637E+02 0.450E+03 0.342E+02   0.676E+02 -.476E+03 -.292E+02   -.390E+01 0.265E+02 -.493E+01
   -.180E+03 -.261E+03 0.979E+01   0.198E+03 0.274E+03 0.184E+02   -.183E+02 -.131E+02 -.282E+02
   -.180E+03 -.241E+03 0.552E+02   0.182E+03 0.255E+03 -.321E+02   -.120E+01 -.137E+02 -.232E+02
   -.438E+02 -.997E+02 0.584E+02   0.391E+02 0.882E+02 -.394E+02   0.465E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.835E+01 0.714E+01 0.425E+02   -.604E-12 -.141E-11 -.142E-12   0.851E+01 -.706E+01 -.423E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05366      7.24558      7.98249         0.019987      0.032339      0.036779
     -1.22616      2.72012     12.19638        -0.002178      0.005201      0.004066
     -1.59108      2.77459      1.44015         0.002683     -0.002781      0.005079
      3.20154     10.20226      5.68465         0.010928      0.011355     -0.006341
      4.01801      3.78639      6.27076         0.005568      0.004354      0.002529
     -1.33926     10.57652     10.71024        -0.000810     -0.001376     -0.015670
      5.22001      9.27781      1.66973         0.003340      0.011866      0.016699
      8.37993      1.35841      2.98948        -0.000404      0.000204     -0.002639
      8.67113      9.03905     12.59315        -0.001514     -0.000261     -0.000906
     -3.77138     11.62720     12.57402        -0.000810     -0.003597     -0.001646
      5.59788      8.99922     12.37472         0.009647     -0.004232     -0.006942
      8.37061      9.19813      1.75736        -0.006323      0.007107      0.016671
      1.44282      2.74826      1.70072         0.003744     -0.000417      0.005739
     -1.33664      5.10502      7.51448         0.006094     -0.004050     -0.001919
      9.85634      4.08157      3.20869        -0.006182     -0.002307      0.004104
      5.43024      1.41852      2.94927         0.007515      0.008531      0.000416
      1.68997      5.29446     10.76537        -0.002375      0.010124      0.001209
      8.60601      1.25695      5.88344        -0.000143     -0.003322      0.003481
     -1.54387     10.53482      7.69895         0.001876     -0.004278     -0.007297
      5.35271      6.79381      3.36475        -0.002123     -0.000060     -0.003818
      1.77226     10.63264     10.85668         0.005714     -0.002038      0.000230
     -2.79333      7.90212     10.64861        -0.006192      0.000017      0.001039
      8.62625      6.30172      6.38467         0.006297     -0.001252     -0.003047
     -1.37479      5.22422     10.73706        -0.005063      0.001212      0.000669
      5.66688      1.34189      6.15479         0.009798     -0.002165     -0.001612
      5.59701      6.50782      6.54135        -0.003766     -0.018115      0.008220
     -2.92289      7.69982      7.49402         0.000601      0.006632     -0.005290
      3.78714      4.01060      3.18847         0.000493      0.001520     -0.006418
      3.11337      8.00688     10.97485        -0.005341     -0.002855      0.004279
     10.31359      3.84661      6.24228        -0.001078     -0.008762      0.006240
      2.99163      0.08558      1.87357         0.006345     -0.006663     -0.002867
      1.69603      4.99441      7.47965        -0.002745      0.003433     -0.007966
      1.64848     10.37869      7.67354        -0.015411      0.002505     -0.013202
      1.79893      2.65799     12.28877        -0.007813     -0.004509     -0.007255
      8.33117      6.57395      3.20841         0.001654     -0.004953     -0.003719
     11.13927      0.06983     12.18193         0.004877     -0.001708     -0.001522
     10.83740      0.22547      1.37838        -0.005091     -0.001476      0.002701
     12.04476      1.15362      1.44887         0.001286      0.006454     -0.010891
     -1.42901      8.95446     10.55787         0.000526     -0.003291      0.004472
      0.03621      5.37704     11.29403        -0.005927     -0.004205      0.005449
     -1.88457      6.66648      6.97510         0.004784     -0.010332     -0.001500
      2.21189      6.19151      6.69714        -0.005013     -0.006294     -0.019671
      7.09032      1.48629      6.72019         0.003441     -0.004785      0.002313
      5.18417     10.71384     11.87518        -0.008424     -0.002500     -0.011604
      6.71762      9.72819      1.93963         0.010158      0.006519      0.023781
     -5.13563     10.60420     12.58222         0.003006      0.005373     -0.001109
      8.61298      2.88520      3.39497         0.003775      0.001104      0.006011
      4.97611      5.03993      6.57265         0.010615     -0.007004      0.006013
      4.75551      3.01443      2.57580         0.003803     -0.001930     -0.003253
      2.36566      9.17650     11.64011        -0.005610      0.019938     -0.008068
      0.21099     10.16743      7.36555         0.013696      0.001199     -0.016513
      9.28686      4.76261      6.91434        -0.001463      0.002601      0.004372
      0.30746      2.39989     11.79036         0.002834      0.001807     -0.007660
      1.97471      1.18766      2.23139        -0.006155      0.010869      0.003688
      6.89881      6.36809      2.68389        -0.006678      0.001761     -0.005802
     11.08805      3.48363      2.19762        -0.001389     -0.004275     -0.002007
     -2.35876     11.15403     11.78081        -0.012493      0.007579     -0.005146
     -1.89317      3.81143     11.20046        -0.007022     -0.004904      0.001656
     11.61974      3.86212      7.03012        -0.004389     -0.006822      0.000081
      4.82858      7.40275      7.47336        -0.016612      0.009558      0.024962
     -1.85740     11.75943      6.46226        -0.003786     -0.000379     -0.012720
      4.58210      8.01222     11.33040        -0.008958     -0.000036      0.008120
      4.65827      8.21478      2.72718         0.000742     -0.001053      0.003594
      4.20643      0.21969      2.81049        -0.001369      0.004697      0.001424
     -4.22466      7.52930      6.69984         0.001772     -0.006745     -0.006476
      2.31414      3.84746     11.48531         0.000343     -0.003287      0.000494
      2.41915      3.94060      2.55115        -0.000717     -0.004398     -0.001868
      9.88871      0.10967     11.34834        -0.014382     -0.003864     -0.009496
      8.75948      8.01364      3.03221         0.001999      0.003730     -0.000779
      2.33243     11.47327      6.67543         0.006014      0.010284     -0.006520
      2.64957      3.78440      7.16693         0.021429     -0.017673     -0.002765
     -4.15644      8.38032     11.49680         0.008132     -0.003962      0.004541
      9.57815      0.85960      1.92210         0.002493      0.005035     -0.003755
     -0.19706      2.96097      2.14548        -0.004621     -0.002121      0.004214
      0.17062     11.00178     11.12622         0.014693      0.001936     -0.000625
     -2.29712      6.27837     11.25459        -0.002933     -0.002463     -0.002169
      0.29468      4.61568      7.06433        -0.022515     -0.007976     -0.006002
      2.48860      9.24297      6.91844         0.004505     -0.014597      0.006945
      4.79362      2.46328      6.80728        -0.004794      0.000222      0.005207
      7.20317      8.67552     12.02243        -0.010969      0.001236     -0.009283
      4.22012     10.66415      2.02231         0.000277      0.005559      0.009040
      2.59891      1.44870     11.94283        -0.000664      0.000808     -0.001635
      9.27263      5.58107      2.52745        -0.002064     -0.003724     -0.005361
      7.01590      6.37634      7.05612         0.012512      0.004107      0.006780
      6.98027      1.08637      2.28624        -0.000986      0.005203     -0.006672
     -2.37927      9.09955      7.21329        -0.000336     -0.017779     -0.011438
      2.51220      6.66368     11.39768        -0.011362      0.005969      0.001368
      4.29992      5.42011      3.14631         0.002324      0.005745     -0.005145
     11.84058      1.42852     12.03073        -0.004418     -0.006216      0.008182
     -4.53097     10.48312      2.08371         0.005428      0.001015      0.008474
      9.80512      2.39864      6.29152        -0.003611      0.000856     -0.003475
     -1.38426      3.20820     13.68914         0.006663      0.006585     -0.007894
     -1.66114     11.20515      9.23294         0.006664     -0.009481     -0.006619
     -1.31186      5.13783      9.23040         0.001952     -0.005548      0.004208
      2.89460      8.22835      9.47606         0.001549     -0.001063     -0.020692
      5.72101      1.60980      4.67730         0.005076      0.009777     -0.014488
      4.86637      8.93576      0.15922         0.012256      0.010995     -0.002110
      3.47847      0.31121      0.45009        -0.000286     -0.001870      0.002226
     10.57415      4.29414      4.81273         0.000957      0.004151     -0.005265
      5.51650      6.98830      5.10787         0.001716     -0.000769     -0.011542
     -3.20375      7.46835      8.96148         0.000874      0.003000      0.001069
      1.80281      5.26183      8.99244        -0.004581      0.004694      0.025176
      3.59608      3.63016      4.72155         0.004616      0.001107      0.009461
      3.68953     11.74261     13.64450        -0.002534     -0.013501      0.002013
      8.73280      8.44265      0.27556        -0.009930      0.001271     -0.001085
      8.62437      0.48079      4.34465        -0.004872     -0.001943      0.000697
      2.06169     10.70754      9.05418        -0.001244     -0.002319      0.035238
      1.73782      2.98192     13.77370        -0.005678      0.000309      0.001479
      8.33377      6.21377      4.70040        -0.005930     -0.009167      0.006278
 -----------------------------------------------------------------------------------
    total drift:                                0.161026      0.083623      0.186570


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85938366 eV

  energy  without entropy=    -1001.85938366  energy(sigma->0) =    -1001.85938366
 
 d Force = 0.1474370E-04[-0.451E-04, 0.746E-04]  d Energy =-0.6265294E-04 0.774E-04
 d Force =-0.1469180E+00[-0.147E+00,-0.147E+00]  d Ewald  =-0.1538251E+00 0.691E-02


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


    POTLOK:  cpu time      2.2847: real time      2.2910


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


 stress matrix after NEB project (eV)
     -1.05318      0.01289      0.02318
      0.01554     -1.02763     -0.03677
      0.02258     -0.03566     -1.10128
  FORCES: max atom, RMS     0.052896    0.013726
  FORCE total and by dimension    0.143305    0.036779
  Stress total and by dimension    1.839047    1.101278


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


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44330.16 KBytes
  max/ min on nodes  :       1655.43        994.34

    ORTHCH:  cpu time      0.1744: real time      0.1748
    POTLOK:  cpu time      2.2880: real time      2.2944
    EDDIAG:  cpu time      0.5457: real time      0.5471
     LOOP+:  cpu time     64.9791: real time     65.1658


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      3.2579: real time      3.2673
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2655: real time      3.2750

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.2796717E-04  (-0.5628556E-04)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9342308 magnetization       0.6296872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33861147
  Ewald energy   TEWEN  =     -5691.83649807
  -Hartree energ DENC   =    -63977.56635270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28668064
  PAW double counting   =     84641.18657630   -92077.77762523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.76764181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85940781 eV

  energy without entropy =    -1001.85940781  energy(sigma->0) =    -1001.85940781


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




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


    TRIAL :  cpu time      2.0527: real time      2.0584
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0538: real time      2.0598

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.7682102E-06  (-0.7658945E-06)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9342308 magnetization       0.6296872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33861147
  Ewald energy   TEWEN  =     -5691.83649807
  -Hartree energ DENC   =    -63977.56635270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28668064
  PAW double counting   =     84641.18657630   -92077.77762523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.76764258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85940857 eV

  energy without entropy =    -1001.85940857  energy(sigma->0) =    -1001.85940857


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




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


    TRIAL :  cpu time      1.7506: real time      1.7555
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.7520: real time      1.7569

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1930748E-06  (-0.1945749E-06)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9342308 magnetization       0.6296872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33861147
  Ewald energy   TEWEN  =     -5691.83649807
  -Hartree energ DENC   =    -63977.56635270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28668064
  PAW double counting   =     84641.18657630   -92077.77762523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.76764277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85940877 eV

  energy without entropy =    -1001.85940877  energy(sigma->0) =    -1001.85940877


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




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


    TRIAL :  cpu time      1.7321: real time      1.7369
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.7335: real time      1.7384

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.9237556E-07  (-0.9185450E-07)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9342308 magnetization       0.6296872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33861147
  Ewald energy   TEWEN  =     -5691.83649807
  -Hartree energ DENC   =    -63977.56635270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28668064
  PAW double counting   =     84641.18657630   -92077.77762523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.76764286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85940886 eV

  energy without entropy =    -1001.85940886  energy(sigma->0) =    -1001.85940886


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




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


    TRIAL :  cpu time      1.7641: real time      1.7693
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      1.9183: real time      1.9240

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.5075708E-07  (-0.5114468E-07)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9337458 magnetization       0.6295284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33861147
  Ewald energy   TEWEN  =     -5691.83649807
  -Hartree energ DENC   =    -63977.56635270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28668064
  PAW double counting   =     84641.18657630   -92077.77762523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.76764291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85940891 eV

  energy without entropy =    -1001.85940891  energy(sigma->0) =    -1001.85940891


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4613: real time      0.4625
    SETDIJ:  cpu time      1.7858: real time      1.7908
    TRIAL :  cpu time      1.9916: real time      1.9975
    CORREC:  cpu time      3.2405: real time      3.2499
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.6289: real time      7.6508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1002039E-04  (-0.3511997E-05)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9334619 magnetization       0.6295057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33861147
  Ewald energy   TEWEN  =     -5691.83649807
  -Hartree energ DENC   =    -63978.07127584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.31539876
  PAW double counting   =     84639.80226890   -92076.25147199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.43329376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85941893 eV

  energy without entropy =    -1001.85941893  energy(sigma->0) =    -1001.85941893


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4415
    SETDIJ:  cpu time      1.8592: real time      1.8643
    TRIAL :  cpu time      2.0062: real time      2.0121
    CORREC:  cpu time      3.3780: real time      3.3875
    EDDIAG:  cpu time      0.5518: real time      0.5533
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      8.3837: real time      8.4074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2401124E-05  (-0.7672982E-05)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9346867 magnetization       0.6294816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33861147
  Ewald energy   TEWEN  =     -5691.83649807
  -Hartree energ DENC   =    -63977.98132842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.31165933
  PAW double counting   =     84639.76810294   -92076.18469391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.55211627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85942133 eV

  energy without entropy =    -1001.85942133  energy(sigma->0) =    -1001.85942133


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


  average scaling for gradient   0.8757


 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 -90.2700       2 -54.0380       3 -52.7423       4 -54.7976       5 -54.5552
       6 -50.7494       7 -51.8861       8 -52.7153       9 -50.1529      10-103.8355
      11-104.3800      12-103.9736      13-105.3724      14-105.9133      15-104.9367
      16-105.4341      17-106.0564      18-106.4579      19-105.4524      20-105.2519
      21-105.5607      22-104.1330      23-105.5284      24 -85.1083      25 -85.5658
      26 -85.1155      27 -84.5610      28 -85.3141      29 -84.4610      30 -84.9062
      31 -83.9993      32 -85.6124      33 -86.5264      34 -85.0393      35 -84.1720
      36 -85.9663      37 -86.3074      38-126.4534      39-122.8211      40-125.3920
      41-124.9948      42-125.3770      43-125.8815      44-125.4366      45-123.3044
      46-122.3559      47-124.1903      48-126.5185      49-125.3205      50-124.8949
      51-126.3654      52-125.1067      53-126.1746      54-124.4712      55-124.5666
      56-124.1181      57-122.5928      58-126.1748      59-125.1942      60-124.9267
      61-125.5086      62-124.5646      63-123.7183      64-124.4769      65-124.8459
      66-125.2404      67-125.2438      68-125.6861      69-124.1870      70-127.7475
      71-126.6107      72-122.4146      73-126.5536      74-124.1353      75-123.1547
      76-124.8288      77-125.7854      78-127.2865      79-126.5688      80-122.4176
      81-126.1296      82-124.6824      83-124.4237      84-125.2276      85-124.0837
      86-124.9568      87-125.0405      88-125.3516      89-126.8161      90-124.1705
      91-125.5707      92-125.5057      93-123.0860      94-125.4451      95-124.9074
      96-125.5898      97-123.4919      98-124.1165      99-124.9830     100-125.2753
     101-124.4620     102-126.0926     103-126.5124     104-127.2986     105-122.1906
     106-124.7582     107-126.3654     108-125.2606     109-124.7321
 
 
 
 E-fermi :  -0.7603     XC(G=0):  -6.7466     alpha+bet : -6.2010

 Fermi energy:        -0.7602984080

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7382      1.00000
      2    -140.5109      1.00000
      3    -139.9852      1.00000
      4    -138.6754      1.00000
      5    -138.6498      1.00000
      6    -137.8188      1.00000
      7    -136.6838      1.00000
      8    -136.0888      1.00000
      9    -118.3528      1.00000
     10    -107.2774      1.00000
     11    -106.8799      1.00000
     12    -106.7352      1.00000
     13    -106.3831      1.00000
     14    -106.3514      1.00000
     15    -106.2754      1.00000
     16    -106.2542      1.00000
     17    -106.1971      1.00000
     18    -106.0739      1.00000
     19    -105.7597      1.00000
     20    -105.2043      1.00000
     21    -104.9554      1.00000
     22    -104.7982      1.00000
     23    -104.6566      1.00000
     24     -95.0295      1.00000
     25     -94.9638      1.00000
     26     -94.8539      1.00000
     27     -94.7344      1.00000
     28     -94.7298      1.00000
     29     -94.7260      1.00000
     30     -94.2289      1.00000
     31     -94.1940      1.00000
     32     -94.1806      1.00000
     33     -92.9523      1.00000
     34     -92.9324      1.00000
     35     -92.8850      1.00000
     36     -92.8475      1.00000
     37     -92.8255      1.00000
     38     -92.8178      1.00000
     39     -92.1130      1.00000
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     49     -74.3614      1.00000
     50     -73.3216      1.00000
     51     -67.0774      1.00000
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     53     -66.9520      1.00000
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     55     -66.6127      1.00000
     56     -66.5843      1.00000
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     60     -66.1685      1.00000
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    519       9.7190      0.00000
    520       9.7779      0.00000
 Fermi energy:        -0.7602984080

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7383      1.00000
      2    -140.5109      1.00000
      3    -139.9852      1.00000
      4    -138.6754      1.00000
      5    -138.6498      1.00000
      6    -137.8188      1.00000
      7    -136.6838      1.00000
      8    -136.0888      1.00000
      9    -117.0748      1.00000
     10    -107.2774      1.00000
     11    -106.8799      1.00000
     12    -106.7352      1.00000
     13    -106.3831      1.00000
     14    -106.3513      1.00000
     15    -106.2754      1.00000
     16    -106.2542      1.00000
     17    -106.1971      1.00000
     18    -106.0739      1.00000
     19    -105.7597      1.00000
     20    -105.2043      1.00000
     21    -104.9554      1.00000
     22    -104.7982      1.00000
     23    -104.6566      1.00000
     24     -95.0297      1.00000
     25     -94.9638      1.00000
     26     -94.8539      1.00000
     27     -94.7345      1.00000
     28     -94.7298      1.00000
     29     -94.7260      1.00000
     30     -94.2289      1.00000
     31     -94.1940      1.00000
     32     -94.1806      1.00000
     33     -92.9523      1.00000
     34     -92.9324      1.00000
     35     -92.8850      1.00000
     36     -92.8475      1.00000
     37     -92.8255      1.00000
     38     -92.8178      1.00000
     39     -92.1130      1.00000
     40     -91.9967      1.00000
     41     -91.9894      1.00000
     42     -90.9106      1.00000
     43     -90.9009      1.00000
     44     -90.8875      1.00000
     45     -90.3103      1.00000
     46     -90.3015      1.00000
     47     -90.2940      1.00000
     48     -73.0196      1.00000
     49     -72.9726      1.00000
     50     -72.9089      1.00000
     51     -67.0774      1.00000
     52     -66.9864      1.00000
     53     -66.9520      1.00000
     54     -66.6305      1.00000
     55     -66.6127      1.00000
     56     -66.5843      1.00000
     57     -66.4919      1.00000
     58     -66.4602      1.00000
     59     -66.4416      1.00000
     60     -66.1685      1.00000
     61     -66.1181      1.00000
     62     -66.0979      1.00000
     63     -66.0863      1.00000
     64     -66.0576      1.00000
     65     -66.0553      1.00000
     66     -66.0466      1.00000
     67     -66.0342      1.00000
     68     -66.0066      1.00000
     69     -65.9825      1.00000
     70     -65.9440      1.00000
     71     -65.9434      1.00000
     72     -65.9346      1.00000
     73     -65.9312      1.00000
     74     -65.8992      1.00000
     75     -65.8370      1.00000
     76     -65.8109      1.00000
     77     -65.7613      1.00000
     78     -65.5077      1.00000
     79     -65.4842      1.00000
     80     -65.4730      1.00000
     81     -64.9857      1.00000
     82     -64.9324      1.00000
     83     -64.8756      1.00000
     84     -64.7312      1.00000
     85     -64.6891      1.00000
     86     -64.6314      1.00000
     87     -64.5573      1.00000
     88     -64.5355      1.00000
     89     -64.4851      1.00000
     90     -64.4296      1.00000
     91     -64.3888      1.00000
     92     -64.3370      1.00000
     93     -26.3153      1.00000
     94     -25.9924      1.00000
     95     -25.2159      1.00000
     96     -24.9748      1.00000
     97     -24.9578      1.00000
     98     -24.6887      1.00000
     99     -24.6528      1.00000
    100     -24.4663      1.00000
    101     -24.3537      1.00000
    102     -24.2666      1.00000
    103     -23.9024      1.00000
    104     -23.8119      1.00000
    105     -23.7572      1.00000
    106     -23.7027      1.00000
    107     -23.5510      1.00000
    108     -23.5162      1.00000
    109     -23.3971      1.00000
    110     -23.3769      1.00000
    111     -23.3340      1.00000
    112     -23.1170      1.00000
    113     -23.0919      1.00000
    114     -22.9895      1.00000
    115     -22.9103      1.00000
    116     -22.7072      1.00000
    117     -22.6799      1.00000
    118     -22.5601      1.00000
    119     -22.5124      1.00000
    120     -22.3784      1.00000
    121     -22.3379      1.00000
    122     -22.3092      1.00000
    123     -22.3015      1.00000
    124     -22.2219      1.00000
    125     -22.0547      1.00000
    126     -22.0499      1.00000
    127     -22.0393      1.00000
    128     -22.0004      1.00000
    129     -21.9215      1.00000
    130     -21.8827      1.00000
    131     -21.8218      1.00000
    132     -21.7674      1.00000
    133     -21.7331      1.00000
    134     -21.6728      1.00000
    135     -21.5922      1.00000
    136     -21.5379      1.00000
    137     -21.5114      1.00000
    138     -21.4953      1.00000
    139     -21.4690      1.00000
    140     -21.3897      1.00000
    141     -21.3123      1.00000
    142     -21.2010      1.00000
    143     -21.1888      1.00000
    144     -21.1432      1.00000
    145     -21.0780      1.00000
    146     -21.0263      1.00000
    147     -21.0030      1.00000
    148     -20.8593      1.00000
    149     -20.8266      1.00000
    150     -20.7546      1.00000
    151     -20.5976      1.00000
    152     -20.5732      1.00000
    153     -20.4162      1.00000
    154     -20.2787      1.00000
    155     -20.2694      1.00000
    156     -19.8176      1.00000
    157     -19.6767      1.00000
    158     -19.5084      1.00000
    159     -19.2585      1.00000
    160     -18.9995      1.00000
    161     -18.8344      1.00000
    162     -18.5434      1.00000
    163     -18.4778      1.00000
    164     -18.3402      1.00000
    165     -14.4959      1.00000
    166     -13.6615      1.00000
    167     -13.2463      1.00000
    168     -12.9427      1.00000
    169     -12.3021      1.00000
    170     -12.2653      1.00000
    171     -12.1732      1.00000
    172     -12.0756      1.00000
    173     -11.8448      1.00000
    174     -11.6453      1.00000
    175     -11.4906      1.00000
    176     -11.3500      1.00000
    177     -11.2318      1.00000
    178     -11.0995      1.00000
    179     -10.9386      1.00000
    180     -10.8240      1.00000
    181     -10.6123      1.00000
    182     -10.5634      1.00000
    183     -10.4875      1.00000
    184     -10.3669      1.00000
    185     -10.2878      1.00000
    186     -10.1893      1.00000
    187     -10.0893      1.00000
    188     -10.0226      1.00000
    189      -9.9389      1.00000
    190      -9.8228      1.00000
    191      -9.7339      1.00000
    192      -9.6531      1.00000
    193      -9.5786      1.00000
    194      -9.4726      1.00000
    195      -9.4345      1.00000
    196      -9.3268      1.00000
    197      -9.2208      1.00000
    198      -9.2022      1.00000
    199      -9.1385      1.00000
    200      -9.1133      1.00000
    201      -9.0413      1.00000
    202      -8.9105      1.00000
    203      -8.7659      1.00000
    204      -8.6593      1.00000
    205      -8.6391      1.00000
    206      -8.5688      1.00000
    207      -8.4902      1.00000
    208      -8.4610      1.00000
    209      -8.3923      1.00000
    210      -8.3739      1.00000
    211      -8.3178      1.00000
    212      -8.2699      1.00000
    213      -8.2578      1.00000
    214      -8.2024      1.00000
    215      -8.1484      1.00000
    216      -8.0912      1.00000
    217      -8.0249      1.00000
    218      -7.9992      1.00000
    219      -7.9304      1.00000
    220      -7.9157      1.00000
    221      -7.8906      1.00000
    222      -7.8179      1.00000
    223      -7.6615      1.00000
    224      -7.6130      1.00000
    225      -7.5500      1.00000
    226      -7.5067      1.00000
    227      -7.3979      1.00000
    228      -7.2976      1.00000
    229      -7.2689      1.00000
    230      -7.1864      1.00000
    231      -7.1602      1.00000
    232      -7.1461      1.00000
    233      -7.1002      1.00000
    234      -7.0408      1.00000
    235      -6.9803      1.00000
    236      -6.9276      1.00000
    237      -6.9198      1.00000
    238      -6.8310      1.00000
    239      -6.7768      1.00000
    240      -6.6917      1.00000
    241      -6.6844      1.00000
    242      -6.6286      1.00000
    243      -6.5822      1.00000
    244      -6.5510      1.00000
    245      -6.5146      1.00000
    246      -6.4831      1.00000
    247      -6.4772      1.00000
    248      -6.4391      1.00000
    249      -6.4262      1.00000
    250      -6.3326      1.00000
    251      -6.2944      1.00000
    252      -6.2654      1.00000
    253      -6.1589      1.00000
    254      -6.1529      1.00000
    255      -6.1023      1.00000
    256      -6.0404      1.00000
    257      -5.9879      1.00000
    258      -5.9794      1.00000
    259      -5.9582      1.00000
    260      -5.9239      1.00000
    261      -5.9017      1.00000
    262      -5.8798      1.00000
    263      -5.8121      1.00000
    264      -5.7994      1.00000
    265      -5.7895      1.00000
    266      -5.7326      1.00000
    267      -5.6831      1.00000
    268      -5.6705      1.00000
    269      -5.6094      1.00000
    270      -5.5932      1.00000
    271      -5.5737      1.00000
    272      -5.4905      1.00000
    273      -5.4659      1.00000
    274      -5.4442      1.00000
    275      -5.4334      1.00000
    276      -5.4097      1.00000
    277      -5.4069      1.00000
    278      -5.3502      1.00000
    279      -5.3201      1.00000
    280      -5.3018      1.00000
    281      -5.2602      1.00000
    282      -5.2364      1.00000
    283      -5.2133      1.00000
    284      -5.1894      1.00000
    285      -5.1519      1.00000
    286      -5.1432      1.00000
    287      -5.1108      1.00000
    288      -5.0886      1.00000
    289      -5.0667      1.00000
    290      -5.0469      1.00000
    291      -4.9868      1.00000
    292      -4.9566      1.00000
    293      -4.9243      1.00000
    294      -4.8902      1.00000
    295      -4.8716      1.00000
    296      -4.8530      1.00000
    297      -4.8283      1.00000
    298      -4.8140      1.00000
    299      -4.8058      1.00000
    300      -4.7885      1.00000
    301      -4.7763      1.00000
    302      -4.7646      1.00000
    303      -4.7129      1.00000
    304      -4.6935      1.00000
    305      -4.6646      1.00000
    306      -4.6519      1.00000
    307      -4.6015      1.00000
    308      -4.5852      1.00000
    309      -4.5573      1.00000
    310      -4.5382      1.00000
    311      -4.4861      1.00000
    312      -4.4534      1.00000
    313      -4.4172      1.00000
    314      -4.4126      1.00000
    315      -4.3738      1.00000
    316      -4.3312      1.00000
    317      -4.3263      1.00000
    318      -4.2785      1.00000
    319      -4.2488      1.00000
    320      -4.2415      1.00000
    321      -4.2237      1.00000
    322      -4.1984      1.00000
    323      -4.1629      1.00000
    324      -4.1437      1.00000
    325      -4.1272      1.00000
    326      -4.0945      1.00000
    327      -4.0407      1.00000
    328      -4.0200      1.00000
    329      -3.9983      1.00000
    330      -3.9826      1.00000
    331      -3.9414      1.00000
    332      -3.9321      1.00000
    333      -3.8861      1.00000
    334      -3.8515      1.00000
    335      -3.8274      1.00000
    336      -3.7925      1.00000
    337      -3.7407      1.00000
    338      -3.7093      1.00000
    339      -3.6733      1.00000
    340      -3.6603      1.00000
    341      -3.6187      1.00000
    342      -3.6036      1.00000
    343      -3.5680      1.00000
    344      -3.5541      1.00000
    345      -3.4973      1.00000
    346      -3.4704      1.00000
    347      -3.4269      1.00000
    348      -3.4202      1.00000
    349      -3.3757      1.00000
    350      -3.3383      1.00000
    351      -3.2415      1.00000
    352      -3.2242      1.00000
    353      -3.2084      1.00000
    354      -3.1840      1.00000
    355      -3.1433      1.00000
    356      -3.1264      1.00000
    357      -3.0999      1.00000
    358      -3.0200      1.00000
    359      -2.9798      1.00000
    360      -2.9424      1.00000
    361      -2.9101      1.00000
    362      -2.8461      1.00000
    363      -2.8323      1.00000
    364      -2.7926      1.00000
    365      -2.7664      1.00000
    366      -2.7443      1.00000
    367      -2.7210      1.00000
    368      -2.6948      1.00000
    369      -2.6688      1.00000
    370      -2.6382      1.00000
    371      -2.5402      1.00000
    372      -2.4817      1.00000
    373      -2.4704      1.00000
    374      -2.4466      1.00000
    375      -2.3745      1.00000
    376      -2.3027      1.00000
    377      -2.1841      1.00000
    378      -2.1203      1.00000
    379      -2.0262      1.00000
    380      -1.7713      1.00000
    381      -1.6622      1.00000
    382      -1.6034      1.00000
    383      -1.2671      1.00000
    384      -1.1243      1.00000
    385      -0.9894      1.00000
    386      -0.5319      0.00000
    387       0.6892      0.00000
    388       2.4361      0.00000
    389       3.3296      0.00000
    390       3.9134      0.00000
    391       4.3042      0.00000
    392       4.3618      0.00000
    393       4.8321      0.00000
    394       4.9161      0.00000
    395       4.9974      0.00000
    396       5.1000      0.00000
    397       5.1192      0.00000
    398       5.2794      0.00000
    399       5.3768      0.00000
    400       5.4640      0.00000
    401       5.4710      0.00000
    402       5.5911      0.00000
    403       5.6667      0.00000
    404       5.7308      0.00000
    405       5.8096      0.00000
    406       5.8430      0.00000
    407       5.9116      0.00000
    408       5.9641      0.00000
    409       5.9737      0.00000
    410       6.0030      0.00000
    411       6.1034      0.00000
    412       6.1558      0.00000
    413       6.2023      0.00000
    414       6.2448      0.00000
    415       6.2596      0.00000
    416       6.3783      0.00000
    417       6.4258      0.00000
    418       6.4599      0.00000
    419       6.4944      0.00000
    420       6.5011      0.00000
    421       6.5815      0.00000
    422       6.6394      0.00000
    423       6.7251      0.00000
    424       6.7380      0.00000
    425       6.7887      0.00000
    426       6.8039      0.00000
    427       6.8592      0.00000
    428       6.9053      0.00000
    429       6.9191      0.00000
    430       6.9702      0.00000
    431       6.9859      0.00000
    432       7.0566      0.00000
    433       7.0707      0.00000
    434       7.0899      0.00000
    435       7.1381      0.00000
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    446       7.5728      0.00000
    447       7.5975      0.00000
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    449       7.6360      0.00000
    450       7.6514      0.00000
    451       7.6542      0.00000
    452       7.6990      0.00000
    453       7.7106      0.00000
    454       7.7690      0.00000
    455       7.7851      0.00000
    456       7.8094      0.00000
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    458       7.8673      0.00000
    459       7.9084      0.00000
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    462       8.0069      0.00000
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    477       8.4113      0.00000
    478       8.4405      0.00000
    479       8.4530      0.00000
    480       8.4903      0.00000
    481       8.5214      0.00000
    482       8.5522      0.00000
    483       8.5673      0.00000
    484       8.6229      0.00000
    485       8.6385      0.00000
    486       8.6476      0.00000
    487       8.6864      0.00000
    488       8.7119      0.00000
    489       8.7334      0.00000
    490       8.7516      0.00000
    491       8.7896      0.00000
    492       8.8232      0.00000
    493       8.8605      0.00000
    494       8.8707      0.00000
    495       8.9307      0.00000
    496       9.0010      0.00000
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    499       9.0731      0.00000
    500       9.1185      0.00000
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    504       9.2422      0.00000
    505       9.2757      0.00000
    506       9.3112      0.00000
    507       9.3483      0.00000
    508       9.3829      0.00000
    509       9.4056      0.00000
    510       9.4314      0.00000
    511       9.4723      0.00000
    512       9.4820      0.00000
    513       9.5015      0.00000
    514       9.5487      0.00000
    515       9.5787      0.00000
    516       9.6310      0.00000
    517       9.6893      0.00000
    518       9.7029      0.00000
    519       9.7218      0.00000
    520       9.7798      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
-79.601  16.953 -16.827   0.059   0.034   0.009   0.051   0.029
 16.953   3.725  -6.534  -0.006  -0.008   0.006  -0.005  -0.007
-16.827  -6.534  15.601   0.010   0.011  -0.018   0.006   0.008
  0.059  -0.006   0.010 -75.943  -0.525  -0.214 -66.169  -0.439
  0.034  -0.008   0.011  -0.525 -76.346  -0.001  -0.439 -66.505
  0.009   0.006  -0.018  -0.214  -0.001 -76.307  -0.180  -0.001
  0.051  -0.005   0.006 -66.169  -0.439  -0.180 -57.705  -0.368
  0.029  -0.007   0.008  -0.439 -66.505  -0.001  -0.368 -57.986
  0.011   0.006  -0.021  -0.180  -0.001 -66.476  -0.151  -0.000
  0.021  -0.011   0.013   6.809  -0.299  -0.115   3.513  -0.271
  0.023  -0.000   0.012  -0.299   6.573   0.000  -0.271   3.298
 -0.002  -0.002  -0.029  -0.115   0.000   6.626  -0.104   0.002
 -0.228   0.050  -0.045   0.024   0.005   0.046   0.021   0.002
 -0.558   0.129  -0.128   0.017   0.039   0.005   0.013   0.035
 -0.135   0.037  -0.047  -0.030   0.022  -0.017  -0.025   0.021
 -0.001   0.000  -0.013   0.005   0.017   0.036   0.002   0.015
 -0.194   0.039  -0.022  -0.045   0.010   0.021  -0.040   0.007
  0.225  -0.029  -0.016  -0.025  -0.015  -0.037  -0.022  -0.011
  0.563  -0.077  -0.056  -0.019  -0.017  -0.015  -0.016  -0.016
  0.141  -0.024  -0.012   0.027  -0.000  -0.007   0.023  -0.003
 -0.006  -0.003   0.024  -0.015  -0.019  -0.052  -0.011  -0.016
  0.191  -0.020  -0.023   0.028  -0.017   0.019   0.025  -0.013
 -0.203  -0.009  -0.041   0.013   0.022   0.023   0.013   0.021
 -0.523  -0.026  -0.087   0.018  -0.006   0.022   0.018  -0.009
 -0.138  -0.006  -0.018  -0.021  -0.017   0.030  -0.018  -0.018
  0.011   0.010  -0.005   0.022   0.010   0.058   0.021   0.010
 -0.173  -0.013  -0.036  -0.007   0.020  -0.055  -0.003   0.018
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.005   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.019  -0.030  -0.016  -0.017  -0.029
  0.012   0.000  -0.038   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.034  -0.016  -0.024   0.008  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.006   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.022   0.012   0.013
  0.004   0.004  -0.001   0.041  -0.052   0.024   0.032  -0.044
  0.007   0.011  -0.009   0.064   0.199   0.089   0.056   0.166
 -0.004  -0.006   0.010   0.148   0.287   0.076   0.122   0.235
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.062   0.003
  0.014   0.013  -0.003   0.076   0.130  -0.015   0.066   0.111
 -0.002   0.008  -0.004  -0.216  -0.011  -0.149  -0.176  -0.012
 -0.013  -0.018  -0.002  -0.104  -0.087   0.151  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.503  16.708 -16.653   0.063   0.013   0.068   0.055   0.012
 16.708   3.725  -6.593  -0.007   0.001  -0.020  -0.005   0.001
-16.653  -6.593  15.518   0.015   0.000   0.025   0.009  -0.002
  0.063  -0.007   0.015 -75.297   0.033   0.011 -65.620   0.037
  0.013   0.001   0.000   0.033 -75.252   0.011   0.037 -65.573
  0.068  -0.020   0.025   0.011   0.011 -75.322   0.012   0.006
  0.055  -0.005   0.009 -65.620   0.037   0.012 -57.239   0.037
  0.012   0.001  -0.002   0.037 -65.573   0.006   0.037 -57.194
  0.059  -0.019   0.015   0.012   0.006 -65.630   0.012   0.003
  0.026  -0.012   0.005   7.275  -0.066  -0.026   3.916  -0.072
  0.001  -0.005  -0.003  -0.066   7.217   0.028  -0.072   3.850
  0.069   0.011  -0.023  -0.026   0.028   7.162  -0.028   0.032
  0.021   0.008  -0.005   0.036  -0.017   0.038   0.029  -0.015
  0.062   0.020  -0.016   0.011   0.058  -0.017   0.009   0.050
  0.043  -0.003   0.002  -0.017   0.042  -0.052  -0.015   0.037
  0.010  -0.017   0.015  -0.017   0.037  -0.026  -0.015   0.029
 -0.003   0.026  -0.026  -0.048  -0.018   0.091  -0.043  -0.014
  0.015  -0.010  -0.073  -0.041   0.011  -0.028  -0.037   0.010
  0.038  -0.029  -0.207  -0.010  -0.038   0.011  -0.008  -0.034
 -0.017  -0.005  -0.050   0.012  -0.024   0.038   0.010  -0.022
 -0.032   0.008   0.039   0.011  -0.046   0.025   0.010  -0.040
  0.050  -0.018  -0.086   0.031   0.017  -0.071   0.027   0.014
 -0.045  -0.014   0.041   0.040  -0.010   0.013   0.039  -0.008
 -0.115  -0.036   0.103   0.007   0.021  -0.010   0.007   0.015
 -0.003  -0.003   0.027  -0.002   0.010  -0.028  -0.001   0.007
  0.046   0.020  -0.007  -0.010   0.045  -0.026  -0.008   0.045
 -0.089  -0.030   0.039  -0.012  -0.016   0.053  -0.007  -0.016
 -0.002  -0.000   0.005  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.027   0.024   0.056
  0.003  -0.001  -0.009   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.016   0.020  -0.021   0.063   0.021  -0.019
 -0.009   0.002   0.024   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.003  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.003   0.011  -0.129  -0.241   0.138  -0.111  -0.218
 -0.007   0.001  -0.006  -0.200  -0.171  -0.183  -0.179  -0.156
 -0.019   0.001  -0.006  -0.109   0.083  -0.199  -0.095   0.075
  0.016   0.004   0.008  -0.183  -0.227   0.065  -0.164  -0.199
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.963   0.003   0.003  -0.056  -0.142  -0.005   0.062   0.150   0.001  -0.002  -0.003  -0.059  -0.165  -0.032   0.073
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.000
  0.002   0.003  -0.001   3.304   0.949   0.262  -1.396  -1.015  -0.279   0.039   0.025   0.007  -0.057  -0.042   0.015  -0.036
 -0.001  -0.056  -0.000   0.949   4.101  -0.068  -1.015  -2.246   0.073   0.025   0.061  -0.002  -0.079   0.017   0.049  -0.111
  0.003  -0.142  -0.001   0.262  -0.068   3.768  -0.279   0.073  -1.887   0.007  -0.002   0.052   0.048   0.092   0.001   0.030
 -0.002  -0.005   0.001  -1.396  -1.015  -0.279   1.495   1.086   0.297  -0.038  -0.027  -0.007   0.062   0.046  -0.016   0.039
  0.001   0.062   0.000  -1.015  -2.246   0.073   1.086   2.402  -0.078  -0.027  -0.062   0.002   0.086  -0.020  -0.055   0.120
 -0.003   0.150   0.001  -0.279   0.073  -1.887   0.297  -0.078   2.013  -0.007   0.002  -0.053  -0.052  -0.099   0.001  -0.031
 -0.000   0.001  -0.000   0.039   0.025   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002  -0.000   0.025   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.001  -0.000
 -0.001  -0.059   0.000  -0.057  -0.079   0.048   0.062   0.086  -0.052  -0.002  -0.003   0.001   2.012  -0.068  -0.048  -0.049
 -0.002  -0.165   0.002  -0.042   0.017   0.092   0.046  -0.020  -0.099  -0.001   0.001   0.002  -0.068   1.801  -0.166  -0.181
 -0.001  -0.032   0.001   0.015   0.049   0.001  -0.016  -0.055   0.001   0.001   0.003  -0.001  -0.048  -0.166   1.907  -0.140
  0.000   0.073   0.000  -0.036  -0.111   0.030   0.039   0.120  -0.031  -0.002  -0.003  -0.000  -0.049  -0.181  -0.140   1.870
 -0.001  -0.115   0.000  -0.085   0.022   0.055   0.093  -0.023  -0.062  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.028   0.000   0.051   0.061   0.011  -0.056  -0.066  -0.012   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.100   0.000  -0.002  -0.058   0.053   0.003   0.063  -0.058   0.000  -0.002   0.002   0.010  -0.024   0.017   0.017
 -0.000   0.034   0.000  -0.032  -0.092   0.072   0.035   0.100  -0.078  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.011  -0.000   0.055   0.053   0.089  -0.060  -0.058  -0.096   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.018   0.048  -0.119  -0.020  -0.053   0.130   0.001   0.001  -0.003  -0.006  -0.014  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.007   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.004   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.001  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.017   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.007  -0.025  -0.000  -0.006   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.022  -0.038  -0.047   0.023   0.031   0.039  -0.001  -0.001  -0.001  -0.000  -0.005  -0.003  -0.005
 -0.001   0.021   0.000  -0.070  -0.125  -0.006   0.067   0.115   0.005  -0.002  -0.003  -0.000   0.003   0.006   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.006  -0.021  -0.006   0.003   0.017   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.015   0.001   0.011   0.013  -0.002  -0.000  -0.000   0.000  -0.001  -0.002  -0.003   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.043  -0.045  -0.035  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.027  -0.044  -0.016  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.020  -0.001   0.003  -0.033   0.090  -0.003   0.037  -0.101   0.000  -0.001   0.003  -0.016  -0.066  -0.056  -0.069
  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   0.003   0.000   0.011  -0.004   0.023  -0.003   0.010  -0.023   0.002   0.001   0.001   0.005  -0.018  -0.009  -0.026
 -0.001  -0.033   0.000  -0.004   0.043  -0.071   0.010  -0.034   0.079   0.001   0.003  -0.002   0.011   0.074   0.059   0.074
  0.002   0.090   0.000   0.023  -0.071   0.179  -0.023   0.079  -0.188   0.001  -0.002   0.007  -0.050  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.003   0.010  -0.023  -0.007  -0.017   0.023  -0.000  -0.000  -0.001  -0.006   0.020   0.010   0.029
  0.001   0.037  -0.000   0.010  -0.034   0.079  -0.017   0.023  -0.088  -0.000  -0.002   0.003  -0.012  -0.080  -0.063  -0.081
 -0.003  -0.101   0.000  -0.023   0.079  -0.188   0.023  -0.088   0.196  -0.001   0.003  -0.007   0.054   0.192   0.157   0.187
  0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.002
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.005   0.011  -0.050  -0.006  -0.012   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.066   0.001  -0.018   0.074  -0.177   0.020  -0.080   0.192  -0.001   0.003  -0.006   0.058   0.208   0.156   0.182
 -0.000  -0.056   0.000  -0.009   0.059  -0.144   0.010  -0.063   0.157  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.026   0.074  -0.172   0.029  -0.081   0.187  -0.001   0.002  -0.006   0.050   0.182   0.139   0.164
  0.000   0.072  -0.000   0.020  -0.073   0.175  -0.022   0.079  -0.190   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.011  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.003   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.028
 -0.000  -0.009   0.000  -0.002   0.009  -0.023   0.003  -0.009   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.001   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000   0.000  -0.002  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2932: real time      0.2941
    STRESS:  cpu time      2.9722: real time      2.9807
    FORCOR:  cpu time      0.4065: real time      0.4077
    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  1009.33861  1009.33861  1009.33861
  Ewald     162.95908 -1267.11637 -4588.02303 -1691.57703   -84.86294 -3637.91101
  Hartree 23053.28797 21969.86216 18954.69221 -1602.70536  -227.30161 -3321.99923
  E(xc)   -4576.32424 -4575.54005 -4574.95534     0.06169    -0.30043    -0.22663
  Local  -38611.96789-36123.99122-29772.86303  3302.59051   332.79842  6952.30765
  n-local   469.57824   447.39063   442.59576    -1.53894     7.34927     0.44044
  augment  3751.76585  3758.90143  3754.54160    -2.33211    -7.63718     0.54264
  Kinetic 14741.29067 14781.07844 14774.55137    -4.48943   -20.05832     6.87289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07171    -0.07636    -0.12186     0.00932    -0.01279     0.02675
  in kB      -0.05066    -0.05394    -0.08609     0.00659    -0.00903     0.01890
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.86
      direct lattice vectors                 reciprocal lattice vectors
    13.934857439  0.059077614  0.103534849     0.071588252  0.042101639 -0.000573241
    -6.910751374 11.750326553 -0.035953326    -0.000359613  0.084892397 -0.000039430
     0.106597847  0.006868987 13.816794210    -0.000537376 -0.000094582  0.072379882

  length of vectors
    13.935367289 13.631945983 13.817207118     0.083052721  0.084893168  0.072381938


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.463E+02 -.980E+01   0.207E+03 0.485E+02 0.103E+02   -.869E+01 -.214E+01 -.516E+00
   0.211E+03 -.386E+02 0.295E+03   -.210E+03 0.437E+02 -.288E+03   -.174E+01 -.503E+01 -.634E+01
   -.249E+02 -.315E+03 -.224E+03   0.263E+02 0.324E+03 0.230E+03   -.137E+01 -.867E+01 -.675E+01
   -.563E+03 0.386E+02 0.493E+03   0.579E+03 -.414E+02 -.511E+03   -.164E+02 0.280E+01 0.177E+02
   0.152E+03 0.245E+03 -.189E+03   -.152E+03 -.245E+03 0.189E+03   -.434E+00 0.360E-01 0.881E+00
   -.913E+01 -.305E+03 -.256E+03   0.627E+01 0.304E+03 0.257E+03   0.286E+01 0.665E+00 -.115E+01
   0.262E+03 0.839E+02 -.158E+03   -.253E+03 -.930E+02 0.154E+03   -.896E+01 0.919E+01 0.357E+01
   0.667E+02 0.246E+03 0.423E+03   -.762E+02 -.241E+03 -.416E+03   0.951E+01 -.563E+01 -.675E+01
   -.406E+02 0.346E+03 0.258E+03   0.403E+02 -.346E+03 -.256E+03   0.300E+00 -.748E+00 -.179E+01
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 -----------------------------------------------------------------------------------------------
   -.837E+01 0.713E+01 0.425E+02   0.853E-13 0.125E-11 -.639E-13   0.849E+01 -.705E+01 -.423E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05368      7.24564      7.98253         0.002840      0.022297      0.018189
     -1.22618      2.72013     12.19638         0.001541      0.006470      0.005701
     -1.59108      2.77460      1.44015         0.005894     -0.003108      0.004523
      3.20155     10.20228      5.68464         0.005209      0.004195     -0.006515
      4.01802      3.78640      6.27076         0.002524      0.001343      0.002039
     -1.33926     10.57653     10.71022        -0.008476     -0.001502     -0.017225
      5.22002      9.27784      1.66974         0.006109      0.009988      0.014494
      8.37994      1.35840      2.98948        -0.000372     -0.000895     -0.000722
      8.67114      9.03906     12.59314        -0.003528      0.003227     -0.001324
     -3.77139     11.62721     12.57401        -0.002769     -0.000320      0.000069
      5.59790      8.99923     12.37470         0.007993     -0.000120     -0.005736
      8.37062      9.19815      1.75737        -0.005158      0.008846      0.018162
      1.44283      2.74826      1.70072        -0.001269     -0.000462      0.002336
     -1.33664      5.10502      7.51448         0.006409     -0.002979     -0.001534
      9.85635      4.08158      3.20869        -0.000111     -0.001013      0.002907
      5.43026      1.41853      2.94927         0.005958      0.004256      0.000273
      1.68997      5.29448     10.76537        -0.002918      0.009801      0.002482
      8.60602      1.25695      5.88344         0.000217     -0.005558      0.003139
     -1.54388     10.53483      7.69894         0.004432     -0.004705     -0.010189
      5.35271      6.79382      3.36475        -0.001813      0.000851     -0.002539
      1.77227     10.63265     10.85667         0.000845      0.002086      0.002062
     -2.79334      7.90214     10.64861        -0.002390     -0.000913     -0.001197
      8.62626      6.30173      6.38467         0.008587     -0.000214     -0.000973
     -1.37480      5.22422     10.73705        -0.004564      0.003135      0.001610
      5.66691      1.34191      6.15478         0.005239     -0.007035      0.000226
      5.59703      6.50779      6.54133        -0.005767     -0.015759      0.005165
     -2.92289      7.69984      7.49401         0.002467      0.006470     -0.004540
      3.78714      4.01058      3.18846         0.000164      0.006516     -0.004543
      3.11337      8.00689     10.97484        -0.000602     -0.007756      0.009746
     10.31362      3.84660      6.24229         0.000092     -0.005074      0.004284
      2.99165      0.08557      1.87356         0.002927     -0.006559     -0.002500
      1.69603      4.99442      7.47963        -0.001565      0.008069     -0.007522
      1.64857     10.37873      7.67361        -0.031452     -0.000261     -0.023606
      1.79892      2.65800     12.28875        -0.006352     -0.005600     -0.005052
      8.33120      6.57394      3.20841         0.000551     -0.000523     -0.003127
     11.13926      0.06986     12.18192         0.010278     -0.006560      0.000483
     10.83740      0.22546      1.37838        -0.000468     -0.001300      0.001978
     12.04479      1.15363      1.44886         0.004216      0.006227     -0.011050
     -1.42902      8.95447     10.55787        -0.000270     -0.003773      0.002705
      0.03620      5.37705     11.29403        -0.005899     -0.003864      0.005636
     -1.88457      6.66648      6.97510         0.006480     -0.008506     -0.001477
      2.21189      6.19152      6.69712        -0.002680      0.000273     -0.016301
      7.09033      1.48628      6.72018         0.002440     -0.006542      0.003679
      5.18419     10.71383     11.87517        -0.004653     -0.002057     -0.009463
      6.71764      9.72821      1.93964         0.010852      0.006934      0.024184
     -5.13564     10.60422     12.58221         0.002074      0.005544      0.000227
      8.61300      2.88521      3.39497         0.004700      0.001125      0.006115
      4.97612      5.03993      6.57265         0.005954     -0.010244      0.006112
      4.75552      3.01443      2.57580         0.003759     -0.002055     -0.004088
      2.36566      9.17653     11.64010        -0.008221      0.021962     -0.002639
      0.21092     10.16744      7.36552         0.015597     -0.001969     -0.017954
      9.28687      4.76262      6.91433         0.000444      0.003781      0.004951
      0.30747      2.39989     11.79036         0.005255      0.001887     -0.005506
      1.97470      1.18768      2.23139        -0.007966      0.010450      0.003629
      6.89881      6.36810      2.68388        -0.008406      0.003890     -0.006406
     11.08808      3.48363      2.19762         0.001202     -0.003919     -0.001654
     -2.35878     11.15406     11.78081        -0.012981      0.007033     -0.006084
     -1.89318      3.81143     11.20046        -0.005729     -0.003240      0.001978
     11.61976      3.86212      7.03011        -0.002850     -0.005842     -0.000730
      4.82855      7.40279      7.47340        -0.021898      0.012052      0.025200
     -1.85741     11.75943      6.46226        -0.004444     -0.002899     -0.012648
      4.58211      8.01223     11.33040        -0.001024     -0.001766      0.011558
      4.65827      8.21479      2.72718         0.001371     -0.001028      0.004991
      4.20643      0.21969      2.81049        -0.001811      0.003124      0.002582
     -4.22466      7.52931      6.69983         0.004244     -0.005630     -0.006575
      2.31414      3.84745     11.48531         0.000213     -0.003595      0.002010
      2.41915      3.94060      2.55114        -0.003214     -0.003611     -0.001926
      9.88873      0.10966     11.34834        -0.013604     -0.002095     -0.008269
      8.75950      8.01367      3.03220         0.002572      0.006617     -0.000460
      2.33243     11.47329      6.67542         0.005418      0.007584     -0.007720
      2.64959      3.78439      7.16692         0.023296     -0.017472     -0.003437
     -4.15644      8.38033     11.49680         0.009044     -0.002768      0.004512
      9.57818      0.85960      1.92209         0.003375      0.004320     -0.003245
     -0.19707      2.96098      2.14548        -0.003884     -0.002568      0.003891
      0.17062     11.00180     11.12622         0.012753      0.001921     -0.000524
     -2.29713      6.27838     11.25459        -0.001116     -0.002359     -0.002844
      0.29465      4.61568      7.06432        -0.022633     -0.005991     -0.006718
      2.48861      9.24296      6.91844         0.003175     -0.020282      0.006449
      4.79362      2.46329      6.80728        -0.006911     -0.000436      0.006326
      7.20317      8.67553     12.02241        -0.010788      0.002896     -0.008025
      4.22013     10.66417      2.02231         0.002308      0.004634      0.009747
      2.59892      1.44870     11.94283        -0.001622      0.001240     -0.000348
      9.27264      5.58108      2.52744         0.000187     -0.002968     -0.005890
      7.01592      6.37636      7.05612         0.018559      0.004132      0.008544
      6.98028      1.08637      2.28623        -0.000610      0.003575     -0.006987
     -2.37928      9.09954      7.21329         0.001794     -0.017789     -0.011581
      2.51219      6.66369     11.39767        -0.013562     -0.000977      0.003341
      4.29994      5.42014      3.14631         0.001625      0.009169     -0.004550
     11.84060      1.42850     12.03073        -0.002317     -0.006938      0.010085
     -4.53098     10.48314      2.08371         0.004312     -0.000082      0.008940
      9.80514      2.39866      6.29152        -0.001143      0.001810     -0.003398
     -1.38427      3.20820     13.68912         0.009176      0.006406     -0.006302
     -1.66114     11.20516      9.23293         0.005630     -0.010964     -0.006941
     -1.31186      5.13784      9.23040         0.003265     -0.003636      0.004471
      2.89461      8.22836      9.47601        -0.000273     -0.004203     -0.030056
      5.72102      1.60980      4.67729         0.004169      0.007866     -0.014083
      4.86639      8.93578      0.15921         0.014862      0.011704     -0.000561
      3.47847      0.31121      0.45009        -0.001709     -0.002212      0.001484
     10.57417      4.29415      4.81271         0.003896      0.005573     -0.004661
      5.51650      6.98832      5.10785        -0.000952      0.002229     -0.018133
     -3.20376      7.46837      8.96148         0.003393      0.004219      0.000925
      1.80281      5.26185      8.99247        -0.003643      0.008707      0.024696
      3.59608      3.63017      4.72156         0.002967      0.001841      0.011967
      3.68953     11.74262     13.64450         0.000174     -0.014031      0.003490
      8.73281      8.44267      0.27556        -0.010650      0.003678      0.000314
      8.62439      0.48079      4.34465        -0.004707     -0.004572     -0.000038
      2.06167     10.70753      9.05413        -0.002284     -0.002873      0.035112
      1.73782      2.98193     13.77370        -0.006573     -0.000292      0.001523
      8.33378      6.21378      4.70041        -0.004429     -0.007692      0.006871
 -----------------------------------------------------------------------------------
    total drift:                                0.115486      0.079764      0.158529


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85942133 eV

  energy  without entropy=    -1001.85942133  energy(sigma->0) =    -1001.85942133
 
 d Force = 0.1181131E-04[ 0.998E-05, 0.136E-04]  d Energy = 0.3766819E-04-0.259E-04
 d Force = 0.4453316E-01[ 0.445E-01, 0.446E-01]  d Ewald  = 0.4662467E-01-0.209E-02


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


    POTLOK:  cpu time      2.2566: real time      2.2650


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


 stress matrix after NEB project (eV)
     -0.07171      0.00667      0.02675
      0.00932     -0.07636     -0.01390
      0.02615     -0.01279     -0.12186
  FORCES: max atom, RMS     0.039326    0.013872
  FORCE total and by dimension    0.144832    0.035112
  Stress total and by dimension    0.166464    0.121860


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


    WAVPRE:  cpu time      0.0195: real time      0.0198
    FEWALD:  cpu time      0.0023: real time      0.0023
    GENKIN:  cpu time      0.0035: real time      0.0035

 real space projection operators:
  total allocation   :      44330.30 KBytes
  max/ min on nodes  :       1655.43        994.34

    ORTHCH:  cpu time      0.1819: real time      0.1823
    POTLOK:  cpu time      2.6258: real time      2.6332
    EDDIAG:  cpu time      0.5349: real time      0.5363
     LOOP+:  cpu time     37.9088: real time     38.0218


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      3.1198: real time      3.1287
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1270: real time      3.1359

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.2600902E-04  (-0.5863609E-04)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9346867 magnetization       0.6294816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33471832
  Ewald energy   TEWEN  =     -5691.89012712
  -Hartree energ DENC   =    -63977.72345357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29687195
  PAW double counting   =     84640.17384768   -92076.69959356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.62855025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85944494 eV

  energy without entropy =    -1001.85944494  energy(sigma->0) =    -1001.85944494


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




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


    TRIAL :  cpu time      2.2348: real time      2.2413
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.2362: real time      2.2429

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) :-0.1283523E-05  (-0.1283859E-05)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9346867 magnetization       0.6294816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33471832
  Ewald energy   TEWEN  =     -5691.89012712
  -Hartree energ DENC   =    -63977.72345357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29687195
  PAW double counting   =     84640.17384768   -92076.69959356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.62855153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85944622 eV

  energy without entropy =    -1001.85944622  energy(sigma->0) =    -1001.85944622


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




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


    TRIAL :  cpu time      1.7460: real time      1.7507
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.7474: real time      1.7522

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2203014E-06  (-0.2203618E-06)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9346867 magnetization       0.6294816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33471832
  Ewald energy   TEWEN  =     -5691.89012712
  -Hartree energ DENC   =    -63977.72345357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29687195
  PAW double counting   =     84640.17384768   -92076.69959356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.62855175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85944644 eV

  energy without entropy =    -1001.85944644  energy(sigma->0) =    -1001.85944644


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




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


    TRIAL :  cpu time      1.6802: real time      1.6849
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6812: real time      1.6864

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.9099313E-07  (-0.9072148E-07)
 number of electron     771.0000000 magnetization       1.0000003
 augmentation part      163.9346867 magnetization       0.6294816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33471832
  Ewald energy   TEWEN  =     -5691.89012712
  -Hartree energ DENC   =    -63977.72345357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29687195
  PAW double counting   =     84640.17384768   -92076.69959356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.62855184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85944653 eV

  energy without entropy =    -1001.85944653  energy(sigma->0) =    -1001.85944653


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6315: real time      1.6364
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1477: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      1.7802: real time      1.7860

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.5203765E-07  (-0.5164894E-07)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9323120 magnetization       0.6296947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33471832
  Ewald energy   TEWEN  =     -5691.89012712
  -Hartree energ DENC   =    -63977.72345357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29687195
  PAW double counting   =     84640.17384768   -92076.69959356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.62855190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85944659 eV

  energy without entropy =    -1001.85944659  energy(sigma->0) =    -1001.85944659


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




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


    POTLOK:  cpu time      0.4466: real time      0.4479
    SETDIJ:  cpu time      1.7822: real time      1.7870
    TRIAL :  cpu time      2.0008: real time      2.0067
    CORREC:  cpu time      2.7307: real time      2.7382
    EDDIAG:  cpu time      0.5255: real time      0.5269
    CHARGE:  cpu time      0.1465: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.6334: real time      7.6554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8208008E-05  ( 0.1498496E-05)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9338028 magnetization       0.6297743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33471832
  Ewald energy   TEWEN  =     -5691.89012712
  -Hartree energ DENC   =    -63977.56359145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28718119
  PAW double counting   =     84640.44240625   -92076.89675667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.85011049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85943838 eV

  energy without entropy =    -1001.85943838  energy(sigma->0) =    -1001.85943838


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


  average scaling for gradient   0.9311


 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 -90.2691       2 -54.0377       3 -52.7426       4 -54.7978       5 -54.5557
       6 -50.7494       7 -51.8865       8 -52.7151       9 -50.1530      10-103.8359
      11-104.3805      12-103.9742      13-105.3731      14-105.9138      15-104.9369
      16-105.4341      17-106.0570      18-106.4574      19-105.4535      20-105.2531
      21-105.5595      22-104.1332      23-105.5285      24 -85.1080      25 -85.5654
      26 -85.1149      27 -84.5609      28 -85.3141      29 -84.4593      30 -84.9057
      31 -83.9992      32 -85.6131      33 -86.5261      34 -85.0391      35 -84.1717
      36 -85.9655      37 -86.3071      38-126.4545      39-122.8216      40-125.3928
      41-124.9957      42-125.3823      43-125.8807      44-125.4379      45-123.3056
      46-122.3562      47-124.1904      48-126.5180      49-125.3198      50-124.8918
      51-126.3675      52-125.1071      53-126.1743      54-124.4721      55-124.5676
      56-124.1184      57-122.5932      58-126.1745      59-125.1948      60-124.9224
      61-125.5109      62-124.5654      63-123.7198      64-124.4767      65-124.8462
      66-125.2408      67-125.2449      68-125.6845      69-124.1881      70-127.7458
      71-126.6106      72-122.4145      73-126.5529      74-124.1366      75-123.1531
      76-124.8293      77-125.7855      78-127.2888      79-126.5695      80-122.4179
      81-126.1298      82-124.6831      83-124.4235      84-125.2267      85-124.0837
      86-124.9588      87-125.0409      88-125.3532      89-126.8154      90-124.1717
      91-125.5700      92-125.5070      93-123.0877      94-125.4461      95-124.9013
      96-125.5899      97-123.4928      98-124.1171      99-124.9841     100-125.2776
     101-124.4626     102-126.0944     103-126.5140     104-127.2991     105-122.1900
     106-124.7588     107-126.3642     108-125.2622     109-124.7327
 
 
 
 E-fermi :  -0.7605     XC(G=0):  -6.7466     alpha+bet : -6.2010

 Fermi energy:        -0.7605196370

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7385      1.00000
      2    -140.5115      1.00000
      3    -139.9850      1.00000
      4    -138.6758      1.00000
      5    -138.6497      1.00000
      6    -137.8192      1.00000
      7    -136.6839      1.00000
      8    -136.0888      1.00000
      9    -118.3518      1.00000
     10    -107.2769      1.00000
     11    -106.8805      1.00000
     12    -106.7357      1.00000
     13    -106.3819      1.00000
     14    -106.3515      1.00000
     15    -106.2767      1.00000
     16    -106.2542      1.00000
     17    -106.1978      1.00000
     18    -106.0753      1.00000
     19    -105.7600      1.00000
     20    -105.2049      1.00000
     21    -104.9556      1.00000
     22    -104.7988      1.00000
     23    -104.6570      1.00000
     24     -95.0297      1.00000
     25     -94.9640      1.00000
     26     -94.8541      1.00000
     27     -94.7350      1.00000
     28     -94.7304      1.00000
     29     -94.7266      1.00000
     30     -94.2286      1.00000
     31     -94.1938      1.00000
     32     -94.1803      1.00000
     33     -92.9527      1.00000
     34     -92.9323      1.00000
     35     -92.8854      1.00000
     36     -92.8474      1.00000
     37     -92.8258      1.00000
     38     -92.8177      1.00000
     39     -92.1134      1.00000
     40     -91.9971      1.00000
     41     -91.9898      1.00000
     42     -90.9106      1.00000
     43     -90.9009      1.00000
     44     -90.8876      1.00000
     45     -90.3104      1.00000
     46     -90.3016      1.00000
     47     -90.2941      1.00000
     48     -74.8822      1.00000
     49     -74.3605      1.00000
     50     -73.3206      1.00000
     51     -67.0770      1.00000
     52     -66.9859      1.00000
     53     -66.9515      1.00000
     54     -66.6312      1.00000
     55     -66.6133      1.00000
     56     -66.5849      1.00000
     57     -66.4925      1.00000
     58     -66.4607      1.00000
     59     -66.4421      1.00000
     60     -66.1673      1.00000
     61     -66.1169      1.00000
     62     -66.0981      1.00000
     63     -66.0865      1.00000
     64     -66.0590      1.00000
     65     -66.0556      1.00000
     66     -66.0454      1.00000
     67     -66.0343      1.00000
     68     -66.0080      1.00000
     69     -65.9825      1.00000
     70     -65.9454      1.00000
     71     -65.9442      1.00000
     72     -65.9354      1.00000
     73     -65.9313      1.00000
     74     -65.9000      1.00000
     75     -65.8384      1.00000
     76     -65.8123      1.00000
     77     -65.7627      1.00000
     78     -65.5079      1.00000
     79     -65.4845      1.00000
     80     -65.4733      1.00000
     81     -64.9864      1.00000
     82     -64.9330      1.00000
     83     -64.8762      1.00000
     84     -64.7315      1.00000
     85     -64.6894      1.00000
     86     -64.6317      1.00000
     87     -64.5581      1.00000
     88     -64.5362      1.00000
     89     -64.4858      1.00000
     90     -64.4301      1.00000
     91     -64.3893      1.00000
     92     -64.3375      1.00000
     93     -26.3157      1.00000
     94     -25.9923      1.00000
     95     -25.2251      1.00000
     96     -24.9830      1.00000
     97     -24.9608      1.00000
     98     -24.6890      1.00000
     99     -24.6569      1.00000
    100     -24.4864      1.00000
    101     -24.3539      1.00000
    102     -24.2667      1.00000
    103     -23.9309      1.00000
    104     -23.8221      1.00000
    105     -23.7581      1.00000
    106     -23.7030      1.00000
    107     -23.5513      1.00000
    108     -23.5180      1.00000
    109     -23.4058      1.00000
    110     -23.3772      1.00000
    111     -23.3361      1.00000
    112     -23.1171      1.00000
    113     -23.0923      1.00000
    114     -22.9899      1.00000
    115     -22.9154      1.00000
    116     -22.7113      1.00000
    117     -22.6809      1.00000
    118     -22.5725      1.00000
    119     -22.5317      1.00000
    120     -22.3792      1.00000
    121     -22.3378      1.00000
    122     -22.3091      1.00000
    123     -22.3018      1.00000
    124     -22.2233      1.00000
    125     -22.1351      1.00000
    126     -22.0557      1.00000
    127     -22.0449      1.00000
    128     -22.0063      1.00000
    129     -21.9228      1.00000
    130     -21.8893      1.00000
    131     -21.8266      1.00000
    132     -21.7701      1.00000
    133     -21.7349      1.00000
    134     -21.6862      1.00000
    135     -21.6165      1.00000
    136     -21.6020      1.00000
    137     -21.5400      1.00000
    138     -21.5051      1.00000
    139     -21.4703      1.00000
    140     -21.3919      1.00000
    141     -21.3456      1.00000
    142     -21.2927      1.00000
    143     -21.2009      1.00000
    144     -21.1438      1.00000
    145     -21.0794      1.00000
    146     -21.0265      1.00000
    147     -21.0036      1.00000
    148     -20.8597      1.00000
    149     -20.8272      1.00000
    150     -20.7550      1.00000
    151     -20.5984      1.00000
    152     -20.5734      1.00000
    153     -20.4166      1.00000
    154     -20.2787      1.00000
    155     -20.2694      1.00000
    156     -19.8184      1.00000
    157     -19.6768      1.00000
    158     -19.5091      1.00000
    159     -19.2584      1.00000
    160     -18.9999      1.00000
    161     -18.8344      1.00000
    162     -18.5436      1.00000
    163     -18.4779      1.00000
    164     -18.3401      1.00000
    165     -14.4958      1.00000
    166     -13.6646      1.00000
    167     -13.2461      1.00000
    168     -12.9428      1.00000
    169     -12.3113      1.00000
    170     -12.2659      1.00000
    171     -12.1819      1.00000
    172     -12.0821      1.00000
    173     -11.8457      1.00000
    174     -11.6463      1.00000
    175     -11.4911      1.00000
    176     -11.3505      1.00000
    177     -11.2333      1.00000
    178     -11.1143      1.00000
    179     -10.9408      1.00000
    180     -10.8331      1.00000
    181     -10.6142      1.00000
    182     -10.5652      1.00000
    183     -10.4920      1.00000
    184     -10.3688      1.00000
    185     -10.3064      1.00000
    186     -10.1918      1.00000
    187     -10.0908      1.00000
    188     -10.0276      1.00000
    189      -9.9482      1.00000
    190      -9.8505      1.00000
    191      -9.7417      1.00000
    192      -9.6569      1.00000
    193      -9.5920      1.00000
    194      -9.4775      1.00000
    195      -9.4361      1.00000
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    387       0.6897      0.00000
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    411       6.1013      0.00000
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    418       6.4509      0.00000
    419       6.4851      0.00000
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    450       7.6456      0.00000
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    519       9.7189      0.00000
    520       9.7779      0.00000
 Fermi energy:        -0.7605196370

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7385      1.00000
      2    -140.5115      1.00000
      3    -139.9850      1.00000
      4    -138.6758      1.00000
      5    -138.6497      1.00000
      6    -137.8192      1.00000
      7    -136.6839      1.00000
      8    -136.0888      1.00000
      9    -117.0731      1.00000
     10    -107.2769      1.00000
     11    -106.8805      1.00000
     12    -106.7357      1.00000
     13    -106.3820      1.00000
     14    -106.3515      1.00000
     15    -106.2767      1.00000
     16    -106.2542      1.00000
     17    -106.1978      1.00000
     18    -106.0752      1.00000
     19    -105.7600      1.00000
     20    -105.2049      1.00000
     21    -104.9556      1.00000
     22    -104.7988      1.00000
     23    -104.6570      1.00000
     24     -95.0299      1.00000
     25     -94.9641      1.00000
     26     -94.8541      1.00000
     27     -94.7350      1.00000
     28     -94.7303      1.00000
     29     -94.7266      1.00000
     30     -94.2286      1.00000
     31     -94.1938      1.00000
     32     -94.1803      1.00000
     33     -92.9527      1.00000
     34     -92.9323      1.00000
     35     -92.8854      1.00000
     36     -92.8474      1.00000
     37     -92.8258      1.00000
     38     -92.8177      1.00000
     39     -92.1134      1.00000
     40     -91.9971      1.00000
     41     -91.9898      1.00000
     42     -90.9106      1.00000
     43     -90.9010      1.00000
     44     -90.8876      1.00000
     45     -90.3104      1.00000
     46     -90.3016      1.00000
     47     -90.2941      1.00000
     48     -73.0181      1.00000
     49     -72.9709      1.00000
     50     -72.9076      1.00000
     51     -67.0769      1.00000
     52     -66.9859      1.00000
     53     -66.9515      1.00000
     54     -66.6312      1.00000
     55     -66.6133      1.00000
     56     -66.5849      1.00000
     57     -66.4925      1.00000
     58     -66.4607      1.00000
     59     -66.4421      1.00000
     60     -66.1674      1.00000
     61     -66.1169      1.00000
     62     -66.0981      1.00000
     63     -66.0865      1.00000
     64     -66.0590      1.00000
     65     -66.0555      1.00000
     66     -66.0454      1.00000
     67     -66.0343      1.00000
     68     -66.0080      1.00000
     69     -65.9825      1.00000
     70     -65.9454      1.00000
     71     -65.9442      1.00000
     72     -65.9354      1.00000
     73     -65.9313      1.00000
     74     -65.9000      1.00000
     75     -65.8384      1.00000
     76     -65.8122      1.00000
     77     -65.7627      1.00000
     78     -65.5079      1.00000
     79     -65.4845      1.00000
     80     -65.4733      1.00000
     81     -64.9864      1.00000
     82     -64.9330      1.00000
     83     -64.8762      1.00000
     84     -64.7315      1.00000
     85     -64.6894      1.00000
     86     -64.6317      1.00000
     87     -64.5581      1.00000
     88     -64.5362      1.00000
     89     -64.4858      1.00000
     90     -64.4301      1.00000
     91     -64.3893      1.00000
     92     -64.3375      1.00000
     93     -26.3151      1.00000
     94     -25.9923      1.00000
     95     -25.2162      1.00000
     96     -24.9748      1.00000
     97     -24.9577      1.00000
     98     -24.6887      1.00000
     99     -24.6531      1.00000
    100     -24.4659      1.00000
    101     -24.3538      1.00000
    102     -24.2665      1.00000
    103     -23.9011      1.00000
    104     -23.8112      1.00000
    105     -23.7575      1.00000
    106     -23.7026      1.00000
    107     -23.5511      1.00000
    108     -23.5166      1.00000
    109     -23.3974      1.00000
    110     -23.3769      1.00000
    111     -23.3343      1.00000
    112     -23.1171      1.00000
    113     -23.0919      1.00000
    114     -22.9893      1.00000
    115     -22.9105      1.00000
    116     -22.7076      1.00000
    117     -22.6798      1.00000
    118     -22.5601      1.00000
    119     -22.5129      1.00000
    120     -22.3784      1.00000
    121     -22.3377      1.00000
    122     -22.3090      1.00000
    123     -22.3017      1.00000
    124     -22.2224      1.00000
    125     -22.0557      1.00000
    126     -22.0512      1.00000
    127     -22.0401      1.00000
    128     -22.0007      1.00000
    129     -21.9217      1.00000
    130     -21.8831      1.00000
    131     -21.8222      1.00000
    132     -21.7678      1.00000
    133     -21.7334      1.00000
    134     -21.6729      1.00000
    135     -21.5915      1.00000
    136     -21.5380      1.00000
    137     -21.5108      1.00000
    138     -21.4939      1.00000
    139     -21.4700      1.00000
    140     -21.3899      1.00000
    141     -21.3118      1.00000
    142     -21.2011      1.00000
    143     -21.1856      1.00000
    144     -21.1435      1.00000
    145     -21.0781      1.00000
    146     -21.0264      1.00000
    147     -21.0034      1.00000
    148     -20.8597      1.00000
    149     -20.8271      1.00000
    150     -20.7550      1.00000
    151     -20.5983      1.00000
    152     -20.5734      1.00000
    153     -20.4166      1.00000
    154     -20.2787      1.00000
    155     -20.2694      1.00000
    156     -19.8183      1.00000
    157     -19.6767      1.00000
    158     -19.5091      1.00000
    159     -19.2584      1.00000
    160     -18.9999      1.00000
    161     -18.8345      1.00000
    162     -18.5435      1.00000
    163     -18.4778      1.00000
    164     -18.3401      1.00000
    165     -14.4958      1.00000
    166     -13.6618      1.00000
    167     -13.2461      1.00000
    168     -12.9427      1.00000
    169     -12.3024      1.00000
    170     -12.2658      1.00000
    171     -12.1733      1.00000
    172     -12.0759      1.00000
    173     -11.8449      1.00000
    174     -11.6452      1.00000
    175     -11.4906      1.00000
    176     -11.3501      1.00000
    177     -11.2320      1.00000
    178     -11.0992      1.00000
    179     -10.9388      1.00000
    180     -10.8240      1.00000
    181     -10.6125      1.00000
    182     -10.5637      1.00000
    183     -10.4879      1.00000
    184     -10.3670      1.00000
    185     -10.2878      1.00000
    186     -10.1892      1.00000
    187     -10.0895      1.00000
    188     -10.0230      1.00000
    189      -9.9391      1.00000
    190      -9.8229      1.00000
    191      -9.7341      1.00000
    192      -9.6534      1.00000
    193      -9.5788      1.00000
    194      -9.4726      1.00000
    195      -9.4345      1.00000
    196      -9.3269      1.00000
    197      -9.2210      1.00000
    198      -9.2026      1.00000
    199      -9.1388      1.00000
    200      -9.1128      1.00000
    201      -9.0414      1.00000
    202      -8.9107      1.00000
    203      -8.7657      1.00000
    204      -8.6597      1.00000
    205      -8.6395      1.00000
    206      -8.5690      1.00000
    207      -8.4904      1.00000
    208      -8.4609      1.00000
    209      -8.3923      1.00000
    210      -8.3737      1.00000
    211      -8.3179      1.00000
    212      -8.2701      1.00000
    213      -8.2578      1.00000
    214      -8.2025      1.00000
    215      -8.1487      1.00000
    216      -8.0909      1.00000
    217      -8.0250      1.00000
    218      -7.9993      1.00000
    219      -7.9299      1.00000
    220      -7.9158      1.00000
    221      -7.8907      1.00000
    222      -7.8179      1.00000
    223      -7.6615      1.00000
    224      -7.6131      1.00000
    225      -7.5502      1.00000
    226      -7.5069      1.00000
    227      -7.3982      1.00000
    228      -7.2979      1.00000
    229      -7.2690      1.00000
    230      -7.1865      1.00000
    231      -7.1605      1.00000
    232      -7.1462      1.00000
    233      -7.1005      1.00000
    234      -7.0411      1.00000
    235      -6.9804      1.00000
    236      -6.9278      1.00000
    237      -6.9198      1.00000
    238      -6.8315      1.00000
    239      -6.7770      1.00000
    240      -6.6917      1.00000
    241      -6.6845      1.00000
    242      -6.6288      1.00000
    243      -6.5826      1.00000
    244      -6.5513      1.00000
    245      -6.5149      1.00000
    246      -6.4835      1.00000
    247      -6.4773      1.00000
    248      -6.4392      1.00000
    249      -6.4264      1.00000
    250      -6.3323      1.00000
    251      -6.2946      1.00000
    252      -6.2655      1.00000
    253      -6.1591      1.00000
    254      -6.1530      1.00000
    255      -6.1023      1.00000
    256      -6.0404      1.00000
    257      -5.9880      1.00000
    258      -5.9795      1.00000
    259      -5.9584      1.00000
    260      -5.9239      1.00000
    261      -5.9018      1.00000
    262      -5.8799      1.00000
    263      -5.8122      1.00000
    264      -5.7995      1.00000
    265      -5.7892      1.00000
    266      -5.7328      1.00000
    267      -5.6833      1.00000
    268      -5.6704      1.00000
    269      -5.6094      1.00000
    270      -5.5936      1.00000
    271      -5.5739      1.00000
    272      -5.4909      1.00000
    273      -5.4662      1.00000
    274      -5.4445      1.00000
    275      -5.4334      1.00000
    276      -5.4098      1.00000
    277      -5.4071      1.00000
    278      -5.3504      1.00000
    279      -5.3205      1.00000
    280      -5.3020      1.00000
    281      -5.2603      1.00000
    282      -5.2365      1.00000
    283      -5.2134      1.00000
    284      -5.1891      1.00000
    285      -5.1517      1.00000
    286      -5.1433      1.00000
    287      -5.1107      1.00000
    288      -5.0888      1.00000
    289      -5.0667      1.00000
    290      -5.0471      1.00000
    291      -4.9865      1.00000
    292      -4.9569      1.00000
    293      -4.9245      1.00000
    294      -4.8904      1.00000
    295      -4.8717      1.00000
    296      -4.8531      1.00000
    297      -4.8284      1.00000
    298      -4.8141      1.00000
    299      -4.8056      1.00000
    300      -4.7886      1.00000
    301      -4.7763      1.00000
    302      -4.7646      1.00000
    303      -4.7131      1.00000
    304      -4.6936      1.00000
    305      -4.6643      1.00000
    306      -4.6522      1.00000
    307      -4.6016      1.00000
    308      -4.5854      1.00000
    309      -4.5575      1.00000
    310      -4.5386      1.00000
    311      -4.4866      1.00000
    312      -4.4535      1.00000
    313      -4.4175      1.00000
    314      -4.4127      1.00000
    315      -4.3739      1.00000
    316      -4.3315      1.00000
    317      -4.3266      1.00000
    318      -4.2787      1.00000
    319      -4.2493      1.00000
    320      -4.2417      1.00000
    321      -4.2241      1.00000
    322      -4.1988      1.00000
    323      -4.1632      1.00000
    324      -4.1438      1.00000
    325      -4.1273      1.00000
    326      -4.0946      1.00000
    327      -4.0409      1.00000
    328      -4.0202      1.00000
    329      -3.9984      1.00000
    330      -3.9827      1.00000
    331      -3.9417      1.00000
    332      -3.9320      1.00000
    333      -3.8862      1.00000
    334      -3.8517      1.00000
    335      -3.8277      1.00000
    336      -3.7928      1.00000
    337      -3.7411      1.00000
    338      -3.7096      1.00000
    339      -3.6735      1.00000
    340      -3.6604      1.00000
    341      -3.6190      1.00000
    342      -3.6040      1.00000
    343      -3.5683      1.00000
    344      -3.5544      1.00000
    345      -3.4975      1.00000
    346      -3.4707      1.00000
    347      -3.4272      1.00000
    348      -3.4206      1.00000
    349      -3.3761      1.00000
    350      -3.3387      1.00000
    351      -3.2412      1.00000
    352      -3.2246      1.00000
    353      -3.2087      1.00000
    354      -3.1840      1.00000
    355      -3.1435      1.00000
    356      -3.1269      1.00000
    357      -3.0999      1.00000
    358      -3.0202      1.00000
    359      -2.9802      1.00000
    360      -2.9426      1.00000
    361      -2.9102      1.00000
    362      -2.8462      1.00000
    363      -2.8323      1.00000
    364      -2.7923      1.00000
    365      -2.7662      1.00000
    366      -2.7445      1.00000
    367      -2.7208      1.00000
    368      -2.6942      1.00000
    369      -2.6692      1.00000
    370      -2.6384      1.00000
    371      -2.5402      1.00000
    372      -2.4810      1.00000
    373      -2.4705      1.00000
    374      -2.4470      1.00000
    375      -2.3746      1.00000
    376      -2.3011      1.00000
    377      -2.1843      1.00000
    378      -2.1206      1.00000
    379      -2.0264      1.00000
    380      -1.7713      1.00000
    381      -1.6623      1.00000
    382      -1.6037      1.00000
    383      -1.2672      1.00000
    384      -1.1242      1.00000
    385      -0.9893      1.00000
    386      -0.5302      0.00000
    387       0.6889      0.00000
    388       2.4359      0.00000
    389       3.3295      0.00000
    390       3.9133      0.00000
    391       4.3042      0.00000
    392       4.3617      0.00000
    393       4.8319      0.00000
    394       4.9161      0.00000
    395       4.9974      0.00000
    396       5.0999      0.00000
    397       5.1191      0.00000
    398       5.2794      0.00000
    399       5.3767      0.00000
    400       5.4639      0.00000
    401       5.4709      0.00000
    402       5.5911      0.00000
    403       5.6668      0.00000
    404       5.7308      0.00000
    405       5.8096      0.00000
    406       5.8429      0.00000
    407       5.9115      0.00000
    408       5.9641      0.00000
    409       5.9737      0.00000
    410       6.0030      0.00000
    411       6.1033      0.00000
    412       6.1559      0.00000
    413       6.2023      0.00000
    414       6.2447      0.00000
    415       6.2595      0.00000
    416       6.3782      0.00000
    417       6.4258      0.00000
    418       6.4596      0.00000
    419       6.4944      0.00000
    420       6.5009      0.00000
    421       6.5814      0.00000
    422       6.6392      0.00000
    423       6.7248      0.00000
    424       6.7379      0.00000
    425       6.7886      0.00000
    426       6.8038      0.00000
    427       6.8591      0.00000
    428       6.9052      0.00000
    429       6.9190      0.00000
    430       6.9702      0.00000
    431       6.9858      0.00000
    432       7.0566      0.00000
    433       7.0707      0.00000
    434       7.0896      0.00000
    435       7.1380      0.00000
    436       7.1838      0.00000
    437       7.2622      0.00000
    438       7.2858      0.00000
    439       7.3009      0.00000
    440       7.3586      0.00000
    441       7.3763      0.00000
    442       7.4091      0.00000
    443       7.4287      0.00000
    444       7.4581      0.00000
    445       7.5316      0.00000
    446       7.5727      0.00000
    447       7.5974      0.00000
    448       7.6003      0.00000
    449       7.6358      0.00000
    450       7.6513      0.00000
    451       7.6541      0.00000
    452       7.6989      0.00000
    453       7.7104      0.00000
    454       7.7689      0.00000
    455       7.7850      0.00000
    456       7.8093      0.00000
    457       7.8137      0.00000
    458       7.8673      0.00000
    459       7.9083      0.00000
    460       7.9384      0.00000
    461       7.9867      0.00000
    462       8.0068      0.00000
    463       8.0294      0.00000
    464       8.0635      0.00000
    465       8.0693      0.00000
    466       8.1089      0.00000
    467       8.1257      0.00000
    468       8.1351      0.00000
    469       8.1620      0.00000
    470       8.2168      0.00000
    471       8.2565      0.00000
    472       8.2791      0.00000
    473       8.3124      0.00000
    474       8.3195      0.00000
    475       8.3464      0.00000
    476       8.3545      0.00000
    477       8.4113      0.00000
    478       8.4406      0.00000
    479       8.4529      0.00000
    480       8.4902      0.00000
    481       8.5213      0.00000
    482       8.5521      0.00000
    483       8.5672      0.00000
    484       8.6228      0.00000
    485       8.6384      0.00000
    486       8.6475      0.00000
    487       8.6864      0.00000
    488       8.7118      0.00000
    489       8.7332      0.00000
    490       8.7515      0.00000
    491       8.7897      0.00000
    492       8.8231      0.00000
    493       8.8605      0.00000
    494       8.8706      0.00000
    495       8.9306      0.00000
    496       9.0010      0.00000
    497       9.0110      0.00000
    498       9.0547      0.00000
    499       9.0729      0.00000
    500       9.1185      0.00000
    501       9.1648      0.00000
    502       9.1789      0.00000
    503       9.2331      0.00000
    504       9.2421      0.00000
    505       9.2756      0.00000
    506       9.3111      0.00000
    507       9.3483      0.00000
    508       9.3829      0.00000
    509       9.4056      0.00000
    510       9.4314      0.00000
    511       9.4723      0.00000
    512       9.4820      0.00000
    513       9.5015      0.00000
    514       9.5486      0.00000
    515       9.5787      0.00000
    516       9.6310      0.00000
    517       9.6891      0.00000
    518       9.7029      0.00000
    519       9.7217      0.00000
    520       9.7798      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
-79.598  16.953 -16.826   0.059   0.034   0.009   0.052   0.029
 16.953   3.725  -6.534  -0.006  -0.008   0.006  -0.005  -0.008
-16.826  -6.534  15.602   0.010   0.011  -0.018   0.006   0.008
  0.059  -0.006   0.010 -75.942  -0.525  -0.214 -66.168  -0.439
  0.034  -0.008   0.011  -0.525 -76.345  -0.001  -0.439 -66.504
  0.009   0.006  -0.018  -0.214  -0.001 -76.306  -0.180  -0.001
  0.052  -0.005   0.006 -66.168  -0.439  -0.180 -57.704  -0.368
  0.029  -0.008   0.008  -0.439 -66.504  -0.001  -0.368 -57.985
  0.011   0.006  -0.021  -0.180  -0.001 -66.475  -0.151  -0.000
  0.022  -0.011   0.013   6.810  -0.299  -0.115   3.513  -0.271
  0.023  -0.000   0.012  -0.299   6.573   0.000  -0.271   3.298
 -0.002  -0.002  -0.029  -0.115   0.000   6.626  -0.104   0.002
 -0.229   0.050  -0.045   0.024   0.005   0.046   0.021   0.002
 -0.559   0.129  -0.128   0.018   0.039   0.005   0.014   0.036
 -0.135   0.037  -0.047  -0.030   0.022  -0.017  -0.026   0.022
 -0.002   0.000  -0.013   0.005   0.017   0.037   0.002   0.016
 -0.194   0.039  -0.022  -0.045   0.010   0.022  -0.040   0.007
  0.225  -0.029  -0.016  -0.025  -0.015  -0.037  -0.022  -0.011
  0.563  -0.077  -0.056  -0.019  -0.018  -0.015  -0.016  -0.017
  0.141  -0.024  -0.012   0.027  -0.001  -0.007   0.023  -0.003
 -0.006  -0.003   0.024  -0.015  -0.019  -0.052  -0.011  -0.016
  0.191  -0.020  -0.023   0.028  -0.017   0.019   0.025  -0.013
 -0.204  -0.009  -0.041   0.013   0.022   0.023   0.013   0.021
 -0.524  -0.026  -0.087   0.019  -0.006   0.022   0.018  -0.009
 -0.138  -0.006  -0.018  -0.021  -0.017   0.030  -0.018  -0.017
  0.011   0.010  -0.005   0.022   0.010   0.058   0.021   0.010
 -0.173  -0.013  -0.036  -0.008   0.020  -0.055  -0.003   0.018
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.005   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.019  -0.030  -0.016  -0.017  -0.029
  0.012   0.000  -0.039   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.034  -0.016  -0.024   0.008  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.006   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.022   0.012   0.013
  0.004   0.004  -0.001   0.040  -0.052   0.024   0.032  -0.044
  0.007   0.011  -0.009   0.065   0.199   0.089   0.056   0.166
 -0.004  -0.006   0.010   0.148   0.287   0.076   0.122   0.235
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.062   0.003
  0.014   0.013  -0.003   0.076   0.130  -0.015   0.066   0.111
 -0.002   0.008  -0.004  -0.216  -0.011  -0.149  -0.176  -0.012
 -0.013  -0.018  -0.002  -0.105  -0.087   0.151  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.500  16.707 -16.653   0.063   0.014   0.068   0.055   0.013
 16.707   3.725  -6.593  -0.007   0.001  -0.020  -0.005   0.001
-16.653  -6.593  15.519   0.015   0.001   0.025   0.009  -0.002
  0.063  -0.007   0.015 -75.295   0.034   0.011 -65.618   0.037
  0.014   0.001   0.001   0.034 -75.250   0.011   0.037 -65.572
  0.068  -0.020   0.025   0.011   0.011 -75.320   0.012   0.006
  0.055  -0.005   0.009 -65.618   0.037   0.012 -57.238   0.037
  0.013   0.001  -0.002   0.037 -65.572   0.006   0.037 -57.193
  0.059  -0.019   0.015   0.012   0.006 -65.628   0.012   0.003
  0.026  -0.012   0.005   7.276  -0.066  -0.026   3.917  -0.072
  0.001  -0.005  -0.003  -0.066   7.218   0.028  -0.072   3.851
  0.069   0.011  -0.023  -0.026   0.028   7.163  -0.028   0.032
  0.021   0.008  -0.005   0.036  -0.017   0.039   0.029  -0.015
  0.062   0.020  -0.016   0.011   0.058  -0.017   0.009   0.051
  0.043  -0.003   0.002  -0.017   0.042  -0.052  -0.015   0.037
  0.010  -0.017   0.015  -0.017   0.037  -0.026  -0.015   0.029
 -0.003   0.026  -0.026  -0.048  -0.018   0.091  -0.043  -0.014
  0.015  -0.010  -0.073  -0.042   0.011  -0.028  -0.038   0.010
  0.038  -0.029  -0.207  -0.010  -0.039   0.011  -0.008  -0.034
 -0.018  -0.005  -0.050   0.012  -0.025   0.039   0.010  -0.022
 -0.032   0.008   0.039   0.011  -0.046   0.025   0.010  -0.040
  0.050  -0.018  -0.086   0.031   0.017  -0.071   0.028   0.014
 -0.045  -0.014   0.042   0.040  -0.010   0.013   0.039  -0.008
 -0.115  -0.036   0.103   0.007   0.021  -0.010   0.007   0.015
 -0.003  -0.003   0.027  -0.002   0.011  -0.028  -0.001   0.007
  0.046   0.020  -0.007  -0.010   0.045  -0.026  -0.008   0.045
 -0.089  -0.030   0.039  -0.012  -0.016   0.054  -0.007  -0.016
 -0.002  -0.000   0.005  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.027   0.024   0.056
  0.003  -0.001  -0.009   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.016   0.020  -0.021   0.063   0.021  -0.019
 -0.009   0.002   0.024   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.003  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.003   0.011  -0.129  -0.242   0.138  -0.111  -0.218
 -0.007   0.001  -0.006  -0.200  -0.171  -0.184  -0.179  -0.156
 -0.019   0.001  -0.006  -0.109   0.083  -0.200  -0.095   0.075
  0.016   0.004   0.008  -0.184  -0.227   0.065  -0.165  -0.199
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.963   0.003   0.003  -0.056  -0.143  -0.005   0.062   0.150   0.001  -0.002  -0.003  -0.059  -0.165  -0.032   0.073
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.000
  0.002   0.003  -0.001   3.304   0.949   0.261  -1.396  -1.015  -0.279   0.039   0.025   0.007  -0.057  -0.042   0.015  -0.035
 -0.001  -0.056  -0.000   0.949   4.101  -0.069  -1.015  -2.246   0.073   0.025   0.061  -0.002  -0.079   0.017   0.049  -0.111
  0.003  -0.143  -0.001   0.261  -0.069   3.768  -0.278   0.074  -1.887   0.007  -0.002   0.052   0.048   0.093   0.001   0.030
 -0.002  -0.005   0.001  -1.396  -1.015  -0.278   1.495   1.086   0.296  -0.038  -0.027  -0.007   0.062   0.046  -0.016   0.039
  0.001   0.062   0.000  -1.015  -2.246   0.074   1.086   2.402  -0.079  -0.027  -0.062   0.002   0.086  -0.020  -0.055   0.120
 -0.003   0.150   0.001  -0.279   0.073  -1.887   0.296  -0.079   2.013  -0.007   0.002  -0.053  -0.052  -0.099   0.001  -0.031
 -0.000   0.001  -0.000   0.039   0.025   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002  -0.000   0.025   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.001  -0.000
 -0.001  -0.059   0.000  -0.057  -0.079   0.048   0.062   0.086  -0.052  -0.002  -0.003   0.001   2.012  -0.068  -0.048  -0.049
 -0.002  -0.165   0.002  -0.042   0.017   0.093   0.046  -0.020  -0.099  -0.001   0.001   0.002  -0.068   1.800  -0.166  -0.181
 -0.001  -0.032   0.001   0.015   0.049   0.001  -0.016  -0.055   0.001   0.001   0.003  -0.001  -0.048  -0.166   1.907  -0.140
  0.000   0.073   0.000  -0.035  -0.111   0.030   0.039   0.120  -0.031  -0.002  -0.003  -0.000  -0.049  -0.181  -0.140   1.870
 -0.001  -0.115   0.000  -0.085   0.022   0.055   0.093  -0.023  -0.062  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.028   0.000   0.051   0.061   0.011  -0.056  -0.066  -0.012   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.100   0.000  -0.002  -0.058   0.053   0.003   0.063  -0.058   0.000  -0.002   0.002   0.010  -0.024   0.017   0.017
 -0.000   0.034   0.000  -0.032  -0.092   0.072   0.035   0.100  -0.078  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.011  -0.000   0.055   0.053   0.089  -0.060  -0.058  -0.097   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.018   0.048  -0.119  -0.020  -0.053   0.130   0.001   0.001  -0.003  -0.006  -0.014  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.007   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.004   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.001  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.016   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.007  -0.025  -0.000  -0.006   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.022  -0.038  -0.047   0.023   0.031   0.039  -0.001  -0.001  -0.001  -0.000  -0.005  -0.003  -0.005
 -0.001   0.021   0.000  -0.070  -0.125  -0.006   0.067   0.115   0.005  -0.002  -0.003  -0.000   0.003   0.006   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.006  -0.021  -0.006   0.003   0.017   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.015   0.001   0.011   0.013  -0.002  -0.000  -0.000   0.000  -0.001  -0.002  -0.003   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.043  -0.045  -0.035  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.027  -0.044  -0.016  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.020  -0.001   0.003  -0.033   0.090  -0.003   0.037  -0.101   0.000  -0.001   0.003  -0.016  -0.066  -0.056  -0.069
  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   0.003   0.000   0.011  -0.004   0.023  -0.003   0.010  -0.023   0.002   0.001   0.001   0.005  -0.018  -0.009  -0.026
 -0.001  -0.033   0.000  -0.004   0.043  -0.071   0.010  -0.034   0.079   0.001   0.003  -0.002   0.011   0.074   0.059   0.074
  0.002   0.090   0.000   0.023  -0.071   0.179  -0.023   0.079  -0.188   0.001  -0.002   0.007  -0.050  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.003   0.010  -0.023  -0.007  -0.017   0.023  -0.000  -0.000  -0.001  -0.006   0.020   0.010   0.029
  0.001   0.037  -0.000   0.010  -0.034   0.079  -0.017   0.023  -0.088  -0.000  -0.002   0.003  -0.012  -0.080  -0.063  -0.081
 -0.003  -0.101   0.000  -0.023   0.079  -0.188   0.023  -0.088   0.196  -0.001   0.003  -0.007   0.054   0.192   0.157   0.187
  0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.002
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.005   0.011  -0.050  -0.006  -0.012   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.066   0.001  -0.018   0.074  -0.177   0.020  -0.080   0.192  -0.001   0.003  -0.006   0.058   0.208   0.156   0.182
 -0.000  -0.056   0.000  -0.009   0.059  -0.144   0.010  -0.063   0.157  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.026   0.074  -0.172   0.029  -0.081   0.187  -0.001   0.002  -0.006   0.050   0.182   0.139   0.164
  0.000   0.072  -0.000   0.020  -0.073   0.175  -0.022   0.079  -0.190   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.011  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.003   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.029
 -0.000  -0.009   0.000  -0.002   0.009  -0.023   0.003  -0.009   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.001   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000   0.000  -0.002  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2928: real time      0.2935
    STRESS:  cpu time      2.9441: real time      2.9524
    FORCOR:  cpu time      0.4176: real time      0.4186
    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  1009.33472  1009.33472  1009.33472
  Ewald     162.83103 -1267.21139 -4587.85358 -1691.56562   -84.87188 -3637.79252
  Hartree 23053.21598 21969.75084 18954.69065 -1602.72273  -227.27543 -3321.90463
  E(xc)   -4576.31284 -4575.52902 -4574.94446     0.06141    -0.30050    -0.22684
  Local  -38611.76126-36123.76536-29772.99137  3302.60812   332.78306  6952.10157
  n-local   469.66587   447.49736   442.70200    -1.53788     7.34518     0.44065
  augment  3751.73835  3758.87176  3754.51022    -2.33377    -7.63961     0.54185
  Kinetic 14741.23319 14781.01548 14774.48610    -4.49458   -20.06095     6.87233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05496    -0.03561    -0.06572     0.01494    -0.02014     0.03241
  in kB      -0.03883    -0.02516    -0.04643     0.01056    -0.01423     0.02290
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.87
      direct lattice vectors                 reciprocal lattice vectors
    13.934888629  0.059075309  0.103530630     0.071588099  0.042101565 -0.000573212
    -6.910768715 11.750351383 -0.035953361    -0.000359598  0.084892226 -0.000039415
     0.106593909  0.006866575 13.816788719    -0.000537353 -0.000094569  0.072379910

  length of vectors
    13.935398437 13.631976177 13.817201595     0.083052551  0.084892997  0.072381967


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.462E+02 -.967E+01   0.207E+03 0.484E+02 0.102E+02   -.869E+01 -.212E+01 -.505E+00
   0.211E+03 -.386E+02 0.295E+03   -.210E+03 0.436E+02 -.288E+03   -.174E+01 -.503E+01 -.634E+01
   -.249E+02 -.315E+03 -.224E+03   0.263E+02 0.324E+03 0.230E+03   -.137E+01 -.867E+01 -.675E+01
   -.563E+03 0.386E+02 0.493E+03   0.579E+03 -.414E+02 -.511E+03   -.164E+02 0.280E+01 0.177E+02
   0.152E+03 0.245E+03 -.189E+03   -.152E+03 -.245E+03 0.189E+03   -.434E+00 0.388E-01 0.880E+00
   -.912E+01 -.305E+03 -.256E+03   0.626E+01 0.304E+03 0.257E+03   0.286E+01 0.667E+00 -.115E+01
   0.262E+03 0.839E+02 -.157E+03   -.253E+03 -.930E+02 0.154E+03   -.896E+01 0.919E+01 0.357E+01
   0.667E+02 0.246E+03 0.423E+03   -.762E+02 -.241E+03 -.416E+03   0.951E+01 -.563E+01 -.675E+01
   -.406E+02 0.346E+03 0.258E+03   0.403E+02 -.346E+03 -.256E+03   0.299E+00 -.748E+00 -.179E+01
   -.213E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.421E+00 0.842E+01 0.174E+01
   -.337E+02 0.298E+03 0.256E+03   0.421E+02 -.302E+03 -.252E+03   -.839E+01 0.406E+01 -.322E+01
   -.295E+03 0.431E+02 -.275E+03   0.293E+03 -.465E+02 0.267E+03   0.120E+01 0.343E+01 0.793E+01
   -.453E+02 -.262E+03 -.162E+03   0.415E+02 0.259E+03 0.165E+03   0.385E+01 0.369E+01 -.351E+01
   -.174E+02 0.208E+03 0.216E+03   0.139E+02 -.208E+03 -.214E+03   0.352E+01 -.168E+00 -.156E+01
   -.177E+03 -.283E+03 0.217E+03   0.177E+03 0.279E+03 -.220E+03   -.337E+00 0.346E+01 0.301E+01
   0.564E+02 0.225E+03 0.334E+03   -.550E+02 -.229E+03 -.333E+03   -.139E+01 0.348E+01 -.321E+00
   -.220E+03 0.119E+03 -.222E+03   0.218E+03 -.119E+03 0.228E+03   0.128E+01 -.710E+00 -.604E+01
   -.143E+03 -.711E+02 -.278E+03   0.144E+03 0.704E+02 0.273E+03   -.587E+00 0.645E+00 0.471E+01
   0.357E+03 -.490E+02 0.222E+03   -.360E+03 0.530E+02 -.211E+03   0.253E+01 -.405E+01 -.111E+02
   0.196E+03 -.782E+01 0.161E+03   -.196E+03 0.128E+02 -.165E+03   -.776E+00 -.498E+01 0.324E+01
   0.310E+02 -.295E+03 -.218E+03   -.421E+02 0.295E+03 0.223E+03   0.111E+02 0.425E-01 -.512E+01
   0.196E+03 0.182E+03 -.166E+03   -.199E+03 -.174E+03 0.170E+03   0.237E+01 -.822E+01 -.350E+01
   0.479E-01 -.267E+03 -.292E+03   0.530E+00 0.266E+03 0.289E+03   -.569E+00 0.116E+01 0.346E+01
   0.131E+03 0.166E+02 -.756E+02   -.130E+03 -.117E+02 0.751E+02   -.131E+00 -.517E+01 0.568E+00
   0.111E+03 0.520E+02 -.107E+03   -.110E+03 -.554E+02 0.104E+03   -.121E+01 0.360E+01 0.310E+01
   -.120E+03 -.820E+02 -.103E+03   0.120E+03 0.884E+02 0.104E+03   -.709E+00 -.673E+01 -.121E+01
   0.868E+02 -.860E+02 0.105E+03   -.877E+02 0.858E+02 -.102E+03   0.938E+00 0.287E+00 -.310E+01
   0.882E+02 -.745E+02 0.120E+03   -.876E+02 0.755E+02 -.125E+03   -.606E+00 -.107E+01 0.511E+01
   -.631E+02 0.764E+02 -.161E+03   0.647E+02 -.755E+02 0.160E+03   -.167E+01 -.985E+00 0.154E+01
   -.103E+03 0.720E+02 -.111E+03   0.104E+03 -.698E+02 0.110E+03   -.169E+00 -.238E+01 0.111E+01
   -.656E+02 0.888E+02 -.110E+03   0.655E+02 -.897E+02 0.108E+03   0.145E+00 0.981E+00 0.211E+01
   0.119E+03 0.201E+03 0.742E+02   -.121E+03 -.196E+03 -.766E+02   0.155E+01 -.510E+01 0.259E+01
   -.109E+02 -.561E+02 -.237E+02   0.643E+01 0.557E+02 0.287E+02   0.464E+01 0.398E+00 -.521E+01
   -.149E+03 -.325E+02 0.800E+02   0.154E+03 0.305E+02 -.792E+02   -.519E+01 0.204E+01 -.823E+00
   -.113E+03 -.486E+02 0.910E+02   0.114E+03 0.500E+02 -.916E+02   -.721E+00 -.150E+01 0.593E+00
   0.571E+02 -.809E+02 0.117E+03   -.564E+02 0.755E+02 -.122E+03   -.676E+00 0.572E+01 0.573E+01
   0.947E+02 0.453E+02 -.213E+02   -.926E+02 -.461E+02 0.251E+02   -.213E+01 0.739E+00 -.395E+01
   -.103E+03 0.191E+03 -.119E+03   0.137E+03 -.192E+03 0.121E+03   -.344E+02 0.107E+01 -.210E+01
   -.176E+03 0.210E+03 -.115E+03   0.193E+03 -.226E+03 0.112E+03   -.164E+02 0.166E+02 0.316E+01
   0.779E+02 -.133E+03 -.292E+03   -.581E+02 0.141E+03 0.317E+03   -.199E+02 -.758E+01 -.251E+02
   -.826E+02 -.152E+03 0.327E+03   0.104E+03 0.146E+03 -.349E+03   -.211E+02 0.604E+01 0.226E+02
   0.261E+03 0.266E+02 0.509E+03   -.256E+03 0.210E+00 -.546E+03   -.538E+01 -.269E+02 0.375E+02
   0.563E+02 -.146E+03 -.383E+03   -.358E+02 0.154E+03 0.411E+03   -.205E+02 -.824E+01 -.285E+02
   -.136E+03 -.109E+03 0.307E+03   0.166E+03 0.896E+02 -.322E+03   -.295E+02 0.195E+02 0.148E+02
   -.130E+03 -.230E+03 -.254E+03   0.143E+03 0.247E+03 0.262E+03   -.132E+02 -.172E+02 -.858E+01
   0.167E+03 -.203E+03 0.140E+03   -.184E+03 0.219E+03 -.139E+03   0.171E+02 -.161E+02 -.911E+00
   0.148E+03 -.231E+03 0.573E+02   -.159E+03 0.249E+03 -.476E+02   0.115E+02 -.181E+02 -.975E+01
   -.243E+03 -.426E+02 -.206E+03   0.250E+03 0.322E+02 0.215E+03   -.770E+01 0.105E+02 -.915E+01
   -.609E+02 -.154E+03 0.350E+03   0.828E+02 0.144E+03 -.374E+03   -.219E+02 0.970E+01 0.241E+02
   0.113E+03 0.104E+03 -.389E+03   -.128E+03 -.899E+02 0.419E+03   0.149E+02 -.139E+02 -.301E+02
   0.393E+02 0.125E+03 0.184E+03   -.693E+02 -.137E+03 -.199E+03   0.302E+02 0.121E+02 0.147E+02
   0.751E+02 0.136E+03 -.379E+03   -.972E+02 -.129E+03 0.406E+03   0.223E+02 -.632E+01 -.272E+02
   -.196E+03 0.179E+03 0.316E+03   0.192E+03 -.195E+03 -.339E+03   0.385E+01 0.159E+02 0.234E+02
   0.886E+02 0.137E+03 -.299E+03   -.111E+03 -.129E+03 0.317E+03   0.228E+02 -.884E+01 -.186E+02
   -.579E+02 0.172E+03 0.334E+03   0.381E+02 -.184E+03 -.359E+03   0.199E+02 0.127E+02 0.251E+02
   0.358E+02 -.264E+03 0.367E+02   -.491E+02 0.273E+03 -.354E+02   0.133E+02 -.834E+01 -.124E+01
   -.944E+02 -.197E+03 -.165E+03   0.936E+02 0.203E+03 0.177E+03   0.814E+00 -.609E+01 -.125E+02
   0.419E+03 -.521E+02 0.203E+03   -.449E+03 0.379E+02 -.213E+03   0.307E+02 0.142E+02 0.999E+01
   -.111E+03 0.367E+03 -.471E+02   0.137E+03 -.386E+03 0.624E+02   -.258E+02 0.190E+02 -.154E+02
   -.465E+03 -.261E+03 -.112E+03   0.462E+03 0.293E+03 0.139E+03   0.306E+01 -.326E+02 -.271E+02
   0.351E+03 0.761E+02 0.143E+03   -.375E+03 -.103E+03 -.148E+03   0.243E+02 0.271E+02 0.543E+01
   -.190E+03 0.311E+03 0.831E+02   0.224E+03 -.325E+03 -.856E+02   -.339E+02 0.134E+02 0.257E+01
   0.418E+03 0.395E+02 -.131E+03   -.440E+03 -.417E+02 0.144E+03   0.225E+02 0.225E+01 -.130E+02
   0.597E+01 0.374E+03 -.125E+03   0.107E+02 -.389E+03 0.150E+03   -.167E+02 0.150E+02 -.255E+02
   0.758E+02 -.363E+03 0.485E+02   -.986E+02 0.378E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.888E+02 -.124E+02   0.422E+03 -.739E+02 -.134E+01   -.259E+02 -.150E+02 0.137E+02
   0.143E+03 -.336E+03 -.306E+00   -.174E+03 0.350E+03 -.848E+01   0.310E+02 -.146E+02 0.881E+01
   0.760E+02 -.376E+03 0.102E+03   -.102E+03 0.393E+03 -.123E+03   0.257E+02 -.175E+02 0.218E+02
   -.317E+03 -.902E+02 -.210E+03   0.336E+03 0.121E+03 0.219E+03   -.189E+02 -.309E+02 -.984E+01
   -.220E+03 -.128E+03 -.161E+03   0.232E+03 0.150E+03 0.156E+03   -.123E+02 -.223E+02 0.427E+01
   0.284E+03 0.397E+03 -.192E+03   -.288E+03 -.432E+03 0.203E+03   0.353E+01 0.350E+02 -.113E+02
   0.620E+02 0.215E+03 0.112E+03   -.606E+02 -.221E+03 -.119E+03   -.135E+01 0.562E+01 0.773E+01
   0.623E+02 0.115E+03 0.237E+03   -.819E+02 -.104E+03 -.241E+03   0.196E+02 -.116E+02 0.369E+01
   -.978E+02 -.229E+03 -.429E+03   0.107E+03 0.237E+03 0.453E+03   -.956E+01 -.774E+01 -.241E+02
   -.553E+02 -.344E+03 -.326E+03   0.579E+02 0.359E+03 0.340E+03   -.257E+01 -.151E+02 -.135E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.853E+01 0.297E+03 0.277E+03   -.317E+02 -.316E+03 -.297E+03   0.232E+02 0.196E+02 0.198E+02
   0.940E+01 0.843E+02 0.127E+03   -.127E+00 -.124E+03 -.129E+03   -.930E+01 0.400E+02 0.215E+01
   0.238E+02 0.222E+03 -.394E+03   -.317E+02 -.221E+03 0.427E+03   0.802E+01 -.168E+01 -.324E+02
   0.467E+02 0.320E+03 0.384E+03   -.502E+02 -.333E+03 -.402E+03   0.360E+01 0.132E+02 0.180E+02
   0.235E+03 -.594E+01 -.255E+03   -.242E+03 -.165E+02 0.284E+03   0.669E+01 0.225E+02 -.288E+02
   -.165E+03 -.121E+03 0.314E+03   0.187E+03 0.994E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.384E+03   0.170E+03 0.162E+03 -.415E+03   -.207E+02 0.893E+01 0.308E+02
   -.149E+02 -.906E+02 -.401E+03   0.367E+02 0.875E+02 0.428E+03   -.218E+02 0.313E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.948E+01 0.113E+02 0.257E+02
   0.209E+03 -.174E+02 0.297E+03   -.206E+03 0.391E+02 -.314E+03   -.394E+01 -.218E+02 0.166E+02
   -.129E+03 0.317E+02 -.403E+03   0.124E+03 -.514E+02 0.426E+03   0.542E+01 0.197E+02 -.235E+02
   0.225E+03 -.410E+02 0.248E+03   -.223E+03 0.689E+02 -.253E+03   -.159E+01 -.280E+02 0.538E+01
   0.197E+03 0.835E+02 0.296E+03   -.195E+03 -.711E+02 -.308E+03   -.184E+01 -.124E+02 0.124E+02
   -.202E+03 0.398E+02 -.301E+03   0.197E+03 -.658E+02 0.316E+03   0.535E+01 0.260E+02 -.145E+02
   -.288E+03 0.341E+02 -.276E+03   0.292E+03 -.595E+02 0.284E+03   -.444E+01 0.255E+02 -.873E+01
   0.119E+03 -.405E+03 -.163E+02   -.122E+03 0.427E+03 0.199E+02   0.255E+01 -.222E+02 -.363E+01
   0.224E+03 -.440E+03 0.452E+02   -.233E+03 0.463E+03 -.480E+02   0.826E+01 -.235E+02 0.287E+01
   0.103E+03 0.150E+03 -.650E+02   -.101E+03 -.153E+03 0.424E+02   -.198E+01 0.244E+01 0.227E+02
   -.868E+02 -.202E+03 -.197E+03   0.782E+02 0.223E+03 0.171E+03   0.857E+01 -.208E+02 0.260E+02
   0.735E+02 0.783E+02 -.539E+02   -.683E+02 -.675E+02 0.279E+02   -.526E+01 -.109E+02 0.261E+02
   0.296E+03 0.287E+03 0.994E+02   -.313E+03 -.297E+03 -.111E+03   0.170E+02 0.947E+01 0.117E+02
   -.323E+03 -.676E+02 -.356E+02   0.345E+03 0.791E+02 0.126E+02   -.213E+02 -.115E+02 0.231E+02
   -.358E+03 -.128E+03 -.239E+02   0.377E+03 0.144E+03 0.160E+00   -.183E+02 -.159E+02 0.238E+02
   -.163E+02 -.257E+03 -.843E+02   0.156E+02 0.276E+03 0.622E+02   0.710E+00 -.188E+02 0.222E+02
   0.311E+03 0.742E+02 0.328E+02   -.326E+03 -.863E+02 -.659E+01   0.149E+02 0.122E+02 -.263E+02
   -.182E+02 0.234E+03 -.311E+02   0.222E+02 -.228E+03 0.532E+02   -.403E+01 -.622E+01 -.221E+02
   0.305E+03 0.107E+03 0.172E+03   -.322E+03 -.121E+03 -.167E+03   0.170E+02 0.146E+02 -.504E+01
   0.301E+03 0.476E+01 0.445E+02   -.330E+03 -.148E+02 -.479E+02   0.290E+02 0.100E+02 0.341E+01
   -.239E+03 0.453E+03 -.755E+02   0.249E+03 -.476E+03 0.838E+02   -.915E+01 0.234E+02 -.830E+01
   -.637E+02 0.450E+03 0.342E+02   0.676E+02 -.476E+03 -.292E+02   -.390E+01 0.265E+02 -.493E+01
   -.180E+03 -.261E+03 0.968E+01   0.198E+03 0.274E+03 0.185E+02   -.183E+02 -.130E+02 -.282E+02
   -.180E+03 -.241E+03 0.552E+02   0.182E+03 0.255E+03 -.321E+02   -.120E+01 -.137E+02 -.232E+02
   -.438E+02 -.998E+02 0.584E+02   0.391E+02 0.882E+02 -.394E+02   0.465E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.829E+01 0.714E+01 0.425E+02   0.163E-11 -.639E-12 -.197E-11   0.846E+01 -.701E+01 -.423E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05370      7.24571      7.98257         0.041508      0.065828      0.067981
     -1.22619      2.72014     12.19639         0.000689      0.004048     -0.000314
     -1.59108      2.77460      1.44016         0.002972     -0.003275      0.003477
      3.20156     10.20230      5.68464         0.004721      0.009705     -0.005008
      4.01803      3.78642      6.27076         0.004595     -0.001263      0.003126
     -1.33926     10.57654     10.71020        -0.007276     -0.001256     -0.013212
      5.22002      9.27786      1.66975         0.005937      0.009723      0.011433
      8.37996      1.35840      2.98947        -0.000305      0.000360     -0.002181
      8.67116      9.03908     12.59314        -0.003007      0.001070     -0.002499
     -3.77140     11.62723     12.57401        -0.003207     -0.001265     -0.000318
      5.59792      8.99924     12.37469         0.006569     -0.000779     -0.006128
      8.37064      9.19817      1.75738        -0.005474      0.007265      0.015370
      1.44284      2.74827      1.70073         0.000738     -0.000642      0.003663
     -1.33663      5.10503      7.51447         0.004152     -0.004199     -0.001516
      9.85636      4.08158      3.20869        -0.003672     -0.002017      0.001726
      5.43028      1.41854      2.94927         0.006776      0.006243     -0.000474
      1.68997      5.29450     10.76536        -0.004256      0.007473      0.002929
      8.60604      1.25694      5.88343         0.000340     -0.005001      0.004329
     -1.54389     10.53485      7.69894         0.002418     -0.006311     -0.010419
      5.35272      6.79383      3.36475        -0.001696      0.000130     -0.004348
      1.77227     10.63267     10.85666         0.004258      0.000333     -0.001047
     -2.79336      7.90215     10.64861        -0.003716     -0.001309     -0.000913
      8.62628      6.30173      6.38466         0.007666     -0.001637     -0.001967
     -1.37480      5.22422     10.73703        -0.006470      0.002609      0.002868
      5.66695      1.34193      6.15476         0.003948     -0.008247      0.000452
      5.59705      6.50776      6.54131        -0.006960     -0.010637      0.011721
     -2.92290      7.69988      7.49399         0.000666      0.002793     -0.003776
      3.78714      4.01056      3.18845         0.002235      0.007945     -0.005861
      3.11336      8.00690     10.97484        -0.002926     -0.002530      0.002156
     10.31365      3.84659      6.24230        -0.002682     -0.004598      0.002418
      2.99168      0.08556      1.87355         0.001104     -0.005424     -0.002600
      1.69604      4.99444      7.47962        -0.004497      0.001350     -0.006118
      1.64867     10.37877      7.67370        -0.041222     -0.000431     -0.033981
      1.79890      2.65801     12.28874        -0.006084     -0.007201     -0.006055
      8.33122      6.57392      3.20840        -0.000717      0.000788     -0.004399
     11.13925      0.06989     12.18191         0.012130     -0.011101     -0.001418
     10.83740      0.22546      1.37838         0.000484     -0.001031      0.001410
     12.04483      1.15364      1.44885        -0.002292      0.003450     -0.012017
     -1.42902      8.95448     10.55786         0.000472     -0.002710      0.004021
      0.03619      5.37705     11.29403        -0.006907     -0.004903      0.004403
     -1.88457      6.66649      6.97509         0.003012     -0.010310     -0.000608
      2.21189      6.19154      6.69710        -0.005552     -0.009682     -0.016177
      7.09033      1.48628      6.72018         0.006075     -0.005020      0.002930
      5.18422     10.71382     11.87515        -0.015394      0.005040     -0.010204
      6.71767      9.72823      1.93965         0.007670      0.005329      0.022539
     -5.13565     10.60425     12.58221         0.002542      0.003938     -0.001139
      8.61302      2.88522      3.39497         0.003386     -0.001508      0.005304
      4.97613      5.03993      6.57264         0.011540     -0.007683      0.006721
      4.75553      3.01444      2.57579         0.004847     -0.003348     -0.004805
      2.36565      9.17656     11.64009        -0.006845      0.020219     -0.007708
      0.21084     10.16744      7.36549         0.034708      0.003693     -0.012602
      9.28689      4.76263      6.91433         0.000230      0.000789      0.002808
      0.30748      2.39989     11.79035         0.000295      0.001447     -0.007570
      1.97469      1.18770      2.23139        -0.003574      0.007308      0.001963
      6.89881      6.36811      2.68387        -0.003786      0.002231     -0.005678
     11.08810      3.48363      2.19761        -0.001679     -0.004779     -0.002481
     -2.35882     11.15409     11.78081        -0.009788      0.005507     -0.008014
     -1.89320      3.81144     11.20046        -0.006669     -0.005944      0.001543
     11.61977      3.86212      7.03010        -0.004527     -0.006992     -0.000202
      4.82852      7.40284      7.47343        -0.011010      0.008886      0.022441
     -1.85743     11.75943      6.46225        -0.000579      0.006328     -0.014986
      4.58213      8.01225     11.33040        -0.013186     -0.000768      0.005990
      4.65828      8.21480      2.72718         0.001648     -0.000111      0.002062
      4.20643      0.21968      2.81048         0.000057      0.004729      0.001784
     -4.22467      7.52932      6.69982         0.001898     -0.007882     -0.006588
      2.31414      3.84745     11.48531        -0.000364     -0.003152      0.000170
      2.41915      3.94060      2.55114         0.000143     -0.004785     -0.002005
      9.88876      0.10966     11.34834        -0.018225     -0.004415     -0.012937
      8.75953      8.01371      3.03219         0.000285     -0.001317     -0.000796
      2.33243     11.47332      6.67541         0.006291      0.010396     -0.005956
      2.64962      3.78437      7.16691         0.019789     -0.017794     -0.001635
     -4.15645      8.38034     11.49679         0.007082     -0.003426      0.004968
      9.57821      0.85960      1.92208         0.000187      0.005578     -0.003201
     -0.19708      2.96098      2.14548        -0.004815     -0.002793      0.002844
      0.17062     11.00182     11.12621         0.016908      0.001993     -0.000632
     -2.29714      6.27840     11.25458        -0.000880     -0.004803     -0.003924
      0.29461      4.61569      7.06431        -0.020348     -0.008915     -0.005673
      2.48861      9.24295      6.91844         0.004260     -0.009517      0.007874
      4.79362      2.46329      6.80728        -0.004008     -0.001018      0.003806
      7.20316      8.67555     12.02240        -0.008427      0.001307     -0.009041
      4.22013     10.66419      2.02231        -0.000120      0.006693      0.008171
      2.59892      1.44869     11.94282        -0.002763      0.002509     -0.000397
      9.27266      5.58109      2.52744        -0.000997     -0.004955     -0.006848
      7.01595      6.37637      7.05612         0.011689      0.003963      0.007760
      6.98029      1.08637      2.28622        -0.000376      0.004673     -0.007047
     -2.37929      9.09954      7.21328        -0.000654     -0.018798     -0.010608
      2.51218      6.66369     11.39766        -0.010820      0.007980      0.000803
      4.29996      5.42018      3.14630        -0.000408     -0.001613     -0.005633
     11.84062      1.42849     12.03073        -0.004001     -0.005777      0.007656
     -4.53100     10.48316      2.08372         0.005842      0.002510      0.007150
      9.80516      2.39867      6.29151        -0.004584     -0.001865     -0.003704
     -1.38427      3.20821     13.68910         0.006650      0.004945     -0.007368
     -1.66114     11.20517      9.23292         0.006919     -0.011202     -0.004658
     -1.31187      5.13784      9.23041         0.001606     -0.005798      0.002934
      2.89461      8.22837      9.47595         0.001164      0.002929     -0.016431
      5.72103      1.60980      4.67728         0.005330      0.009155     -0.015243
      4.86640      8.93580      0.15920         0.013218      0.011528     -0.000293
      3.47848      0.31121      0.45009        -0.000895     -0.002451      0.001534
     10.57420      4.29416      4.81269        -0.000236      0.002253     -0.001723
      5.51651      6.98833      5.10782         0.001861     -0.002116     -0.007619
     -3.20376      7.46838      8.96148         0.001833      0.003151     -0.001127
      1.80281      5.26187      8.99250        -0.004865      0.003937      0.021913
      3.59609      3.63017      4.72157         0.005256      0.000996      0.007703
      3.68954     11.74263     13.64449        -0.001773     -0.013848      0.000728
      8.73282      8.44268      0.27555        -0.010175      0.001159     -0.000888
      8.62440      0.48078      4.34464        -0.004778     -0.001517      0.000197
      2.06165     10.70753      9.05407         0.003492      0.000154      0.051290
      1.73781      2.98193     13.77369        -0.006114     -0.001330     -0.001241
      8.33379      6.21379      4.70041        -0.005514     -0.009366      0.004893
 -----------------------------------------------------------------------------------
    total drift:                                0.173517      0.128937      0.231431


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85943838 eV

  energy  without entropy=    -1001.85943838  energy(sigma->0) =    -1001.85943838
 
 d Force = 0.8884733E-05[ 0.628E-05, 0.115E-04]  d Energy = 0.1704674E-04-0.816E-05
 d Force = 0.5122191E-01[ 0.512E-01, 0.513E-01]  d Ewald  = 0.5362905E-01-0.241E-02


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


    POTLOK:  cpu time      2.2639: real time      2.2726


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


 stress matrix after NEB project (eV)
     -0.05496      0.01229      0.03241
      0.01494     -0.03561     -0.02125
      0.03182     -0.02014     -0.06572
  FORCES: max atom, RMS     0.103333    0.017056
  FORCE total and by dimension    0.178069    0.067981
  Stress total and by dimension    0.109100    0.065721


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


    WAVPRE:  cpu time      0.0190: real time      0.0192
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44330.64 KBytes
  max/ min on nodes  :       1655.43        994.34

    ORTHCH:  cpu time      0.1843: real time      0.1851
    POTLOK:  cpu time      2.3746: real time      2.3810
    EDDIAG:  cpu time      0.5597: real time      0.5615
     LOOP+:  cpu time     29.1412: real time     29.2283


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.9474: real time      2.9555
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9548: real time      2.9629

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) :-0.1688921E-04  (-0.1709364E-04)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9338028 magnetization       0.6297743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33277176
  Ewald energy   TEWEN  =     -5691.91692103
  -Hartree energ DENC   =    -63977.59804669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28828029
  PAW double counting   =     84640.35317130   -92076.87875198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.71680874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946348 eV

  energy without entropy =    -1001.85946348  energy(sigma->0) =    -1001.85946348


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




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


    TRIAL :  cpu time      1.7731: real time      1.7782
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.7742: real time      1.7797

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.3582390E-06  (-0.3585797E-06)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9338028 magnetization       0.6297743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33277176
  Ewald energy   TEWEN  =     -5691.91692103
  -Hartree energ DENC   =    -63977.59804669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28828029
  PAW double counting   =     84640.35317130   -92076.87875198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.71680909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946383 eV

  energy without entropy =    -1001.85946383  energy(sigma->0) =    -1001.85946383


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




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


    TRIAL :  cpu time      1.6572: real time      1.6619
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6584: real time      1.6634

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.1194421E-06  (-0.1193090E-06)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9338028 magnetization       0.6297743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33277176
  Ewald energy   TEWEN  =     -5691.91692103
  -Hartree energ DENC   =    -63977.59804669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28828029
  PAW double counting   =     84640.35317130   -92076.87875198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.71680921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946395 eV

  energy without entropy =    -1001.85946395  energy(sigma->0) =    -1001.85946395


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




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


    TRIAL :  cpu time      1.6551: real time      1.6600
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6567: real time      1.6617

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.6119080E-07  (-0.6130838E-07)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9338028 magnetization       0.6297743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33277176
  Ewald energy   TEWEN  =     -5691.91692103
  -Hartree energ DENC   =    -63977.59804669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28828029
  PAW double counting   =     84640.35317130   -92076.87875198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.71680927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946402 eV

  energy without entropy =    -1001.85946402  energy(sigma->0) =    -1001.85946402


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6701: real time      1.6747
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      1.8191: real time      1.8242

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3750029E-07  (-0.3706472E-07)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9328618 magnetization       0.6297505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33277176
  Ewald energy   TEWEN  =     -5691.91692103
  -Hartree energ DENC   =    -63977.59804669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28828029
  PAW double counting   =     84640.35317130   -92076.87875198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.71680931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946405 eV

  energy without entropy =    -1001.85946405  energy(sigma->0) =    -1001.85946405


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4898: real time      0.4913
    SETDIJ:  cpu time      1.8325: real time      1.8376
    TRIAL :  cpu time      2.0115: real time      2.0174
    CORREC:  cpu time      3.2992: real time      3.3084
    CHARGE:  cpu time      0.1477: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.7819: real time      7.8044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1851771E-04  (-0.2626138E-05)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9332802 magnetization       0.6297607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33277176
  Ewald energy   TEWEN  =     -5691.91692103
  -Hartree energ DENC   =    -63977.59980080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29304424
  PAW double counting   =     84639.53397363   -92075.96047151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.81888343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85944553 eV

  energy without entropy =    -1001.85944553  energy(sigma->0) =    -1001.85944553


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




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


    POTLOK:  cpu time      0.4415: real time      0.4428
    SETDIJ:  cpu time      1.8414: real time      1.8463
    TRIAL :  cpu time      2.0466: real time      2.0530
    CORREC:  cpu time      3.3231: real time      3.3323
    EDDIAG:  cpu time      0.5249: real time      0.5263
    CHARGE:  cpu time      0.1473: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      8.3260: real time      8.3499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4088433E-05  (-0.2171656E-05)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9332744 magnetization       0.6297247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33277176
  Ewald energy   TEWEN  =     -5691.91692103
  -Hartree energ DENC   =    -63977.66791686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29554218
  PAW double counting   =     84639.61334632   -92076.08275754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.71035606
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85944962 eV

  energy without entropy =    -1001.85944962  energy(sigma->0) =    -1001.85944962


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


  average scaling for gradient   0.8773


 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 -90.2747       2 -54.0383       3 -52.7423       4 -54.7978       5 -54.5552
       6 -50.7497       7 -51.8861       8 -52.7158       9 -50.1530      10-103.8358
      11-104.3802      12-103.9738      13-105.3725      14-105.9136      15-104.9371
      16-105.4347      17-106.0567      18-106.4588      19-105.4523      20-105.2519
      21-105.5619      22-104.1332      23-105.5287      24 -85.1083      25 -85.5659
      26 -85.1154      27 -84.5608      28 -85.3141      29 -84.4616      30 -84.9064
      31 -83.9993      32 -85.6122      33 -86.5269      34 -85.0393      35 -84.1720
      36 -85.9667      37 -86.3076      38-126.4533      39-122.8213      40-125.3921
      41-124.9945      42-125.3759      43-125.8823      44-125.4362      45-123.3045
      46-122.3558      47-124.1907      48-126.5188      49-125.3210      50-124.8953
      51-126.3634      52-125.1069      53-126.1747      54-124.4710      55-124.5666
      56-124.1182      57-122.5929      58-126.1751      59-125.1947      60-124.9260
      61-125.5081      62-124.5649      63-123.7183      64-124.4770      65-124.8459
      66-125.2405      67-125.2440      68-125.6873      69-124.1868      70-127.7485
      71-126.6108      72-122.4145      73-126.5541      74-124.1354      75-123.1549
      76-124.8288      77-125.7853      78-127.2860      79-126.5689      80-122.4176
      81-126.1297      82-124.6824      83-124.4241      84-125.2277      85-124.0841
      86-124.9569      87-125.0407      88-125.3512      89-126.8167      90-124.1707
      91-125.5715      92-125.5062      93-123.0864      94-125.4456      95-124.9082
      96-125.5903      97-123.4920      98-124.1169      99-124.9830     100-125.2751
     101-124.4621     102-126.0927     103-126.5125     104-127.2993     105-122.1903
     106-124.7587     107-126.3685     108-125.2606     109-124.7324
 
 
 
 E-fermi :  -0.7605     XC(G=0):  -6.7466     alpha+bet : -6.2010

 Fermi energy:        -0.7604864111

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7385      1.00000
      2    -140.5109      1.00000
      3    -139.9856      1.00000
      4    -138.6755      1.00000
      5    -138.6504      1.00000
      6    -137.8188      1.00000
      7    -136.6841      1.00000
      8    -136.0888      1.00000
      9    -118.3580      1.00000
     10    -107.2783      1.00000
     11    -106.8803      1.00000
     12    -106.7355      1.00000
     13    -106.3843      1.00000
     14    -106.3518      1.00000
     15    -106.2755      1.00000
     16    -106.2548      1.00000
     17    -106.1972      1.00000
     18    -106.0741      1.00000
     19    -105.7602      1.00000
     20    -105.2046      1.00000
     21    -104.9556      1.00000
     22    -104.7984      1.00000
     23    -104.6570      1.00000
     24     -95.0297      1.00000
     25     -94.9640      1.00000
     26     -94.8541      1.00000
     27     -94.7345      1.00000
     28     -94.7298      1.00000
     29     -94.7261      1.00000
     30     -94.2292      1.00000
     31     -94.1944      1.00000
     32     -94.1809      1.00000
     33     -92.9524      1.00000
     34     -92.9330      1.00000
     35     -92.8851      1.00000
     36     -92.8481      1.00000
     37     -92.8255      1.00000
     38     -92.8183      1.00000
     39     -92.1131      1.00000
     40     -91.9967      1.00000
     41     -91.9895      1.00000
     42     -90.9109      1.00000
     43     -90.9012      1.00000
     44     -90.8878      1.00000
     45     -90.3104      1.00000
     46     -90.3016      1.00000
     47     -90.2941      1.00000
     48     -74.8881      1.00000
     49     -74.3666      1.00000
     50     -73.3265      1.00000
     51     -67.0784      1.00000
     52     -66.9873      1.00000
     53     -66.9529      1.00000
     54     -66.6310      1.00000
     55     -66.6131      1.00000
     56     -66.5847      1.00000
     57     -66.4923      1.00000
     58     -66.4605      1.00000
     59     -66.4420      1.00000
     60     -66.1697      1.00000
     61     -66.1193      1.00000
     62     -66.0984      1.00000
     63     -66.0868      1.00000
     64     -66.0578      1.00000
     65     -66.0559      1.00000
     66     -66.0477      1.00000
     67     -66.0349      1.00000
     68     -66.0068      1.00000
     69     -65.9831      1.00000
     70     -65.9442      1.00000
     71     -65.9436      1.00000
     72     -65.9348      1.00000
     73     -65.9319      1.00000
     74     -65.8994      1.00000
     75     -65.8373      1.00000
     76     -65.8111      1.00000
     77     -65.7615      1.00000
     78     -65.5082      1.00000
     79     -65.4848      1.00000
     80     -65.4736      1.00000
     81     -64.9861      1.00000
     82     -64.9328      1.00000
     83     -64.8760      1.00000
     84     -64.7314      1.00000
     85     -64.6894      1.00000
     86     -64.6317      1.00000
     87     -64.5576      1.00000
     88     -64.5358      1.00000
     89     -64.4853      1.00000
     90     -64.4301      1.00000
     91     -64.3893      1.00000
     92     -64.3375      1.00000
     93     -26.3159      1.00000
     94     -25.9928      1.00000
     95     -25.2245      1.00000
     96     -24.9825      1.00000
     97     -24.9612      1.00000
     98     -24.6891      1.00000
     99     -24.6564      1.00000
    100     -24.4865      1.00000
    101     -24.3538      1.00000
    102     -24.2670      1.00000
    103     -23.9329      1.00000
    104     -23.8227      1.00000
    105     -23.7578      1.00000
    106     -23.7034      1.00000
    107     -23.5510      1.00000
    108     -23.5179      1.00000
    109     -23.4055      1.00000
    110     -23.3774      1.00000
    111     -23.3358      1.00000
    112     -23.1172      1.00000
    113     -23.0923      1.00000
    114     -22.9904      1.00000
    115     -22.9151      1.00000
    116     -22.7109      1.00000
    117     -22.6814      1.00000
    118     -22.5725      1.00000
    119     -22.5309      1.00000
    120     -22.3792      1.00000
    121     -22.3384      1.00000
    122     -22.3089      1.00000
    123     -22.3012      1.00000
    124     -22.2229      1.00000
    125     -22.1318      1.00000
    126     -22.0553      1.00000
    127     -22.0444      1.00000
    128     -22.0067      1.00000
    129     -21.9229      1.00000
    130     -21.8889      1.00000
    131     -21.8263      1.00000
    132     -21.7698      1.00000
    133     -21.7346      1.00000
    134     -21.6862      1.00000
    135     -21.6174      1.00000
    136     -21.6031      1.00000
    137     -21.5397      1.00000
    138     -21.5053      1.00000
    139     -21.4693      1.00000
    140     -21.3915      1.00000
    141     -21.3477      1.00000
    142     -21.2953      1.00000
    143     -21.2005      1.00000
    144     -21.1434      1.00000
    145     -21.0796      1.00000
    146     -21.0262      1.00000
    147     -21.0029      1.00000
    148     -20.8592      1.00000
    149     -20.8266      1.00000
    150     -20.7548      1.00000
    151     -20.5977      1.00000
    152     -20.5735      1.00000
    153     -20.4163      1.00000
    154     -20.2789      1.00000
    155     -20.2696      1.00000
    156     -19.8176      1.00000
    157     -19.6765      1.00000
    158     -19.5083      1.00000
    159     -19.2589      1.00000
    160     -18.9996      1.00000
    161     -18.8343      1.00000
    162     -18.5434      1.00000
    163     -18.4777      1.00000
    164     -18.3401      1.00000
    165     -14.4964      1.00000
    166     -13.6644      1.00000
    167     -13.2467      1.00000
    168     -12.9432      1.00000
    169     -12.3112      1.00000
    170     -12.2656      1.00000
    171     -12.1820      1.00000
    172     -12.0819      1.00000
    173     -11.8456      1.00000
    174     -11.6466      1.00000
    175     -11.4913      1.00000
    176     -11.3506      1.00000
    177     -11.2332      1.00000
    178     -11.1151      1.00000
    179     -10.9406      1.00000
    180     -10.8333      1.00000
    181     -10.6140      1.00000
    182     -10.5651      1.00000
    183     -10.4918      1.00000
    184     -10.3689      1.00000
    185     -10.3066      1.00000
    186     -10.1925      1.00000
    187     -10.0907      1.00000
    188     -10.0273      1.00000
    189      -9.9483      1.00000
    190      -9.8505      1.00000
    191      -9.7415      1.00000
    192      -9.6566      1.00000
    193      -9.5918      1.00000
    194      -9.4775      1.00000
    195      -9.4360      1.00000
    196      -9.3299      1.00000
    197      -9.2289      1.00000
    198      -9.2146      1.00000
    199      -9.1448      1.00000
    200      -9.1192      1.00000
    201      -9.0439      1.00000
    202      -8.9159      1.00000
    203      -8.8563      1.00000
    204      -8.7093      1.00000
    205      -8.6616      1.00000
    206      -8.5976      1.00000
    207      -8.5068      1.00000
    208      -8.4705      1.00000
    209      -8.4035      1.00000
    210      -8.3784      1.00000
    211      -8.3247      1.00000
    212      -8.2870      1.00000
    213      -8.2712      1.00000
    214      -8.2149      1.00000
    215      -8.1906      1.00000
    216      -8.1468      1.00000
    217      -8.0295      1.00000
    218      -8.0056      1.00000
    219      -7.9729      1.00000
    220      -7.9203      1.00000
    221      -7.8962      1.00000
    222      -7.8202      1.00000
    223      -7.6630      1.00000
    224      -7.6142      1.00000
    225      -7.5512      1.00000
    226      -7.5090      1.00000
    227      -7.4111      1.00000
    228      -7.3008      1.00000
    229      -7.2757      1.00000
    230      -7.1930      1.00000
    231      -7.1701      1.00000
    232      -7.1527      1.00000
    233      -7.1046      1.00000
    234      -7.0751      1.00000
    235      -7.0012      1.00000
    236      -6.9315      1.00000
    237      -6.9275      1.00000
    238      -6.8857      1.00000
    239      -6.8013      1.00000
    240      -6.7371      1.00000
    241      -6.6897      1.00000
    242      -6.6353      1.00000
    243      -6.5935      1.00000
    244      -6.5601      1.00000
    245      -6.5581      1.00000
    246      -6.4985      1.00000
    247      -6.4852      1.00000
    248      -6.4468      1.00000
    249      -6.4410      1.00000
    250      -6.3347      1.00000
    251      -6.3142      1.00000
    252      -6.3002      1.00000
    253      -6.2486      1.00000
    254      -6.1601      1.00000
    255      -6.1071      1.00000
    256      -6.1012      1.00000
    257      -6.0414      1.00000
    258      -5.9870      1.00000
    259      -5.9855      1.00000
    260      -5.9503      1.00000
    261      -5.9325      1.00000
    262      -5.8807      1.00000
    263      -5.8651      1.00000
    264      -5.8143      1.00000
    265      -5.8071      1.00000
    266      -5.7610      1.00000
    267      -5.7048      1.00000
    268      -5.6972      1.00000
    269      -5.6439      1.00000
    270      -5.5974      1.00000
    271      -5.5850      1.00000
    272      -5.5017      1.00000
    273      -5.4803      1.00000
    274      -5.4510      1.00000
    275      -5.4403      1.00000
    276      -5.4131      1.00000
    277      -5.4086      1.00000
    278      -5.3592      1.00000
    279      -5.3286      1.00000
    280      -5.3199      1.00000
    281      -5.2667      1.00000
    282      -5.2612      1.00000
    283      -5.2433      1.00000
    284      -5.2131      1.00000
    285      -5.1646      1.00000
    286      -5.1515      1.00000
    287      -5.1267      1.00000
    288      -5.1060      1.00000
    289      -5.0866      1.00000
    290      -5.0550      1.00000
    291      -5.0160      1.00000
    292      -4.9682      1.00000
    293      -4.9558      1.00000
    294      -4.9247      1.00000
    295      -4.8913      1.00000
    296      -4.8654      1.00000
    297      -4.8556      1.00000
    298      -4.8281      1.00000
    299      -4.8181      1.00000
    300      -4.8106      1.00000
    301      -4.7824      1.00000
    302      -4.7672      1.00000
    303      -4.7529      1.00000
    304      -4.7096      1.00000
    305      -4.6826      1.00000
    306      -4.6614      1.00000
    307      -4.6415      1.00000
    308      -4.6105      1.00000
    309      -4.5897      1.00000
    310      -4.5631      1.00000
    311      -4.5423      1.00000
    312      -4.4897      1.00000
    313      -4.4494      1.00000
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    411       6.1013      0.00000
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    414       6.2390      0.00000
    415       6.2432      0.00000
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    417       6.4146      0.00000
    418       6.4511      0.00000
    419       6.4849      0.00000
    420       6.4927      0.00000
    421       6.5708      0.00000
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    478       8.4327      0.00000
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    519       9.7189      0.00000
    520       9.7777      0.00000
 Fermi energy:        -0.7604864111

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7385      1.00000
      2    -140.5110      1.00000
      3    -139.9856      1.00000
      4    -138.6755      1.00000
      5    -138.6504      1.00000
      6    -137.8188      1.00000
      7    -136.6841      1.00000
      8    -136.0888      1.00000
      9    -117.0794      1.00000
     10    -107.2783      1.00000
     11    -106.8803      1.00000
     12    -106.7355      1.00000
     13    -106.3843      1.00000
     14    -106.3517      1.00000
     15    -106.2755      1.00000
     16    -106.2548      1.00000
     17    -106.1972      1.00000
     18    -106.0741      1.00000
     19    -105.7602      1.00000
     20    -105.2046      1.00000
     21    -104.9556      1.00000
     22    -104.7984      1.00000
     23    -104.6570      1.00000
     24     -95.0299      1.00000
     25     -94.9641      1.00000
     26     -94.8541      1.00000
     27     -94.7345      1.00000
     28     -94.7298      1.00000
     29     -94.7261      1.00000
     30     -94.2292      1.00000
     31     -94.1944      1.00000
     32     -94.1809      1.00000
     33     -92.9524      1.00000
     34     -92.9330      1.00000
     35     -92.8851      1.00000
     36     -92.8481      1.00000
     37     -92.8255      1.00000
     38     -92.8183      1.00000
     39     -92.1131      1.00000
     40     -91.9968      1.00000
     41     -91.9895      1.00000
     42     -90.9109      1.00000
     43     -90.9012      1.00000
     44     -90.8878      1.00000
     45     -90.3104      1.00000
     46     -90.3016      1.00000
     47     -90.2941      1.00000
     48     -73.0241      1.00000
     49     -72.9770      1.00000
     50     -72.9135      1.00000
     51     -67.0784      1.00000
     52     -66.9873      1.00000
     53     -66.9529      1.00000
     54     -66.6310      1.00000
     55     -66.6131      1.00000
     56     -66.5847      1.00000
     57     -66.4923      1.00000
     58     -66.4605      1.00000
     59     -66.4419      1.00000
     60     -66.1697      1.00000
     61     -66.1193      1.00000
     62     -66.0983      1.00000
     63     -66.0867      1.00000
     64     -66.0578      1.00000
     65     -66.0557      1.00000
     66     -66.0477      1.00000
     67     -66.0349      1.00000
     68     -66.0068      1.00000
     69     -65.9831      1.00000
     70     -65.9442      1.00000
     71     -65.9436      1.00000
     72     -65.9348      1.00000
     73     -65.9319      1.00000
     74     -65.8994      1.00000
     75     -65.8373      1.00000
     76     -65.8111      1.00000
     77     -65.7615      1.00000
     78     -65.5082      1.00000
     79     -65.4848      1.00000
     80     -65.4736      1.00000
     81     -64.9861      1.00000
     82     -64.9328      1.00000
     83     -64.8760      1.00000
     84     -64.7314      1.00000
     85     -64.6894      1.00000
     86     -64.6317      1.00000
     87     -64.5576      1.00000
     88     -64.5358      1.00000
     89     -64.4853      1.00000
     90     -64.4301      1.00000
     91     -64.3893      1.00000
     92     -64.3375      1.00000
     93     -26.3154      1.00000
     94     -25.9928      1.00000
     95     -25.2156      1.00000
     96     -24.9747      1.00000
     97     -24.9578      1.00000
     98     -24.6888      1.00000
     99     -24.6526      1.00000
    100     -24.4660      1.00000
    101     -24.3537      1.00000
    102     -24.2668      1.00000
    103     -23.9028      1.00000
    104     -23.8119      1.00000
    105     -23.7572      1.00000
    106     -23.7030      1.00000
    107     -23.5508      1.00000
    108     -23.5165      1.00000
    109     -23.3971      1.00000
    110     -23.3771      1.00000
    111     -23.3339      1.00000
    112     -23.1171      1.00000
    113     -23.0919      1.00000
    114     -22.9898      1.00000
    115     -22.9103      1.00000
    116     -22.7073      1.00000
    117     -22.6802      1.00000
    118     -22.5601      1.00000
    119     -22.5121      1.00000
    120     -22.3784      1.00000
    121     -22.3383      1.00000
    122     -22.3088      1.00000
    123     -22.3011      1.00000
    124     -22.2220      1.00000
    125     -22.0548      1.00000
    126     -22.0495      1.00000
    127     -22.0392      1.00000
    128     -22.0006      1.00000
    129     -21.9218      1.00000
    130     -21.8826      1.00000
    131     -21.8218      1.00000
    132     -21.7674      1.00000
    133     -21.7331      1.00000
    134     -21.6726      1.00000
    135     -21.5924      1.00000
    136     -21.5378      1.00000
    137     -21.5113      1.00000
    138     -21.4948      1.00000
    139     -21.4690      1.00000
    140     -21.3895      1.00000
    141     -21.3124      1.00000
    142     -21.2010      1.00000
    143     -21.1893      1.00000
    144     -21.1431      1.00000
    145     -21.0782      1.00000
    146     -21.0262      1.00000
    147     -21.0027      1.00000
    148     -20.8592      1.00000
    149     -20.8265      1.00000
    150     -20.7548      1.00000
    151     -20.5976      1.00000
    152     -20.5735      1.00000
    153     -20.4163      1.00000
    154     -20.2788      1.00000
    155     -20.2696      1.00000
    156     -19.8175      1.00000
    157     -19.6765      1.00000
    158     -19.5082      1.00000
    159     -19.2588      1.00000
    160     -18.9997      1.00000
    161     -18.8343      1.00000
    162     -18.5433      1.00000
    163     -18.4777      1.00000
    164     -18.3400      1.00000
    165     -14.4964      1.00000
    166     -13.6616      1.00000
    167     -13.2466      1.00000
    168     -12.9431      1.00000
    169     -12.3024      1.00000
    170     -12.2655      1.00000
    171     -12.1734      1.00000
    172     -12.0757      1.00000
    173     -11.8448      1.00000
    174     -11.6455      1.00000
    175     -11.4908      1.00000
    176     -11.3502      1.00000
    177     -11.2319      1.00000
    178     -11.0999      1.00000
    179     -10.9387      1.00000
    180     -10.8242      1.00000
    181     -10.6124      1.00000
    182     -10.5636      1.00000
    183     -10.4876      1.00000
    184     -10.3670      1.00000
    185     -10.2880      1.00000
    186     -10.1899      1.00000
    187     -10.0894      1.00000
    188     -10.0226      1.00000
    189      -9.9392      1.00000
    190      -9.8229      1.00000
    191      -9.7339      1.00000
    192      -9.6531      1.00000
    193      -9.5787      1.00000
    194      -9.4727      1.00000
    195      -9.4345      1.00000
    196      -9.3269      1.00000
    197      -9.2209      1.00000
    198      -9.2022      1.00000
    199      -9.1385      1.00000
    200      -9.1138      1.00000
    201      -9.0415      1.00000
    202      -8.9106      1.00000
    203      -8.7663      1.00000
    204      -8.6593      1.00000
    205      -8.6391      1.00000
    206      -8.5687      1.00000
    207      -8.4902      1.00000
    208      -8.4611      1.00000
    209      -8.3924      1.00000
    210      -8.3741      1.00000
    211      -8.3179      1.00000
    212      -8.2699      1.00000
    213      -8.2579      1.00000
    214      -8.2024      1.00000
    215      -8.1485      1.00000
    216      -8.0912      1.00000
    217      -8.0250      1.00000
    218      -7.9991      1.00000
    219      -7.9308      1.00000
    220      -7.9158      1.00000
    221      -7.8908      1.00000
    222      -7.8180      1.00000
    223      -7.6617      1.00000
    224      -7.6131      1.00000
    225      -7.5501      1.00000
    226      -7.5068      1.00000
    227      -7.3980      1.00000
    228      -7.2976      1.00000
    229      -7.2690      1.00000
    230      -7.1865      1.00000
    231      -7.1603      1.00000
    232      -7.1461      1.00000
    233      -7.1002      1.00000
    234      -7.0408      1.00000
    235      -6.9804      1.00000
    236      -6.9277      1.00000
    237      -6.9200      1.00000
    238      -6.8312      1.00000
    239      -6.7769      1.00000
    240      -6.6923      1.00000
    241      -6.6846      1.00000
    242      -6.6287      1.00000
    243      -6.5822      1.00000
    244      -6.5512      1.00000
    245      -6.5148      1.00000
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    248      -6.4393      1.00000
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    250      -6.3327      1.00000
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    253      -6.1589      1.00000
    254      -6.1530      1.00000
    255      -6.1023      1.00000
    256      -6.0406      1.00000
    257      -5.9880      1.00000
    258      -5.9796      1.00000
    259      -5.9584      1.00000
    260      -5.9240      1.00000
    261      -5.9017      1.00000
    262      -5.8798      1.00000
    263      -5.8122      1.00000
    264      -5.7995      1.00000
    265      -5.7904      1.00000
    266      -5.7326      1.00000
    267      -5.6832      1.00000
    268      -5.6705      1.00000
    269      -5.6095      1.00000
    270      -5.5931      1.00000
    271      -5.5737      1.00000
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    274      -5.4442      1.00000
    275      -5.4334      1.00000
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    278      -5.3502      1.00000
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    280      -5.3015      1.00000
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    291      -4.9871      1.00000
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    296      -4.8531      1.00000
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    300      -4.7886      1.00000
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    382      -1.6035      1.00000
    383      -1.2670      1.00000
    384      -1.1241      1.00000
    385      -0.9892      1.00000
    386      -0.5341      0.00000
    387       0.6890      0.00000
    388       2.4359      0.00000
    389       3.3294      0.00000
    390       3.9132      0.00000
    391       4.3040      0.00000
    392       4.3616      0.00000
    393       4.8320      0.00000
    394       4.9158      0.00000
    395       4.9972      0.00000
    396       5.0999      0.00000
    397       5.1191      0.00000
    398       5.2793      0.00000
    399       5.3766      0.00000
    400       5.4637      0.00000
    401       5.4708      0.00000
    402       5.5910      0.00000
    403       5.6665      0.00000
    404       5.7306      0.00000
    405       5.8094      0.00000
    406       5.8429      0.00000
    407       5.9115      0.00000
    408       5.9640      0.00000
    409       5.9736      0.00000
    410       6.0027      0.00000
    411       6.1034      0.00000
    412       6.1557      0.00000
    413       6.2022      0.00000
    414       6.2447      0.00000
    415       6.2593      0.00000
    416       6.3782      0.00000
    417       6.4255      0.00000
    418       6.4597      0.00000
    419       6.4942      0.00000
    420       6.5009      0.00000
    421       6.5813      0.00000
    422       6.6391      0.00000
    423       6.7249      0.00000
    424       6.7379      0.00000
    425       6.7885      0.00000
    426       6.8034      0.00000
    427       6.8589      0.00000
    428       6.9051      0.00000
    429       6.9190      0.00000
    430       6.9700      0.00000
    431       6.9858      0.00000
    432       7.0564      0.00000
    433       7.0705      0.00000
    434       7.0896      0.00000
    435       7.1381      0.00000
    436       7.1839      0.00000
    437       7.2620      0.00000
    438       7.2857      0.00000
    439       7.3009      0.00000
    440       7.3586      0.00000
    441       7.3763      0.00000
    442       7.4092      0.00000
    443       7.4287      0.00000
    444       7.4580      0.00000
    445       7.5316      0.00000
    446       7.5726      0.00000
    447       7.5973      0.00000
    448       7.6003      0.00000
    449       7.6358      0.00000
    450       7.6512      0.00000
    451       7.6541      0.00000
    452       7.6988      0.00000
    453       7.7104      0.00000
    454       7.7689      0.00000
    455       7.7849      0.00000
    456       7.8093      0.00000
    457       7.8136      0.00000
    458       7.8672      0.00000
    459       7.9083      0.00000
    460       7.9382      0.00000
    461       7.9865      0.00000
    462       8.0067      0.00000
    463       8.0293      0.00000
    464       8.0635      0.00000
    465       8.0692      0.00000
    466       8.1088      0.00000
    467       8.1256      0.00000
    468       8.1350      0.00000
    469       8.1618      0.00000
    470       8.2168      0.00000
    471       8.2566      0.00000
    472       8.2791      0.00000
    473       8.3125      0.00000
    474       8.3194      0.00000
    475       8.3463      0.00000
    476       8.3545      0.00000
    477       8.4111      0.00000
    478       8.4403      0.00000
    479       8.4528      0.00000
    480       8.4902      0.00000
    481       8.5213      0.00000
    482       8.5521      0.00000
    483       8.5671      0.00000
    484       8.6227      0.00000
    485       8.6384      0.00000
    486       8.6474      0.00000
    487       8.6863      0.00000
    488       8.7118      0.00000
    489       8.7333      0.00000
    490       8.7515      0.00000
    491       8.7894      0.00000
    492       8.8230      0.00000
    493       8.8604      0.00000
    494       8.8706      0.00000
    495       8.9305      0.00000
    496       9.0009      0.00000
    497       9.0109      0.00000
    498       9.0546      0.00000
    499       9.0729      0.00000
    500       9.1183      0.00000
    501       9.1649      0.00000
    502       9.1789      0.00000
    503       9.2329      0.00000
    504       9.2421      0.00000
    505       9.2756      0.00000
    506       9.3111      0.00000
    507       9.3481      0.00000
    508       9.3827      0.00000
    509       9.4055      0.00000
    510       9.4313      0.00000
    511       9.4721      0.00000
    512       9.4818      0.00000
    513       9.5014      0.00000
    514       9.5486      0.00000
    515       9.5785      0.00000
    516       9.6308      0.00000
    517       9.6891      0.00000
    518       9.7028      0.00000
    519       9.7217      0.00000
    520       9.7795      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
-79.600  16.954 -16.827   0.059   0.034   0.009   0.051   0.029
 16.954   3.724  -6.534  -0.006  -0.008   0.006  -0.005  -0.007
-16.827  -6.534  15.601   0.010   0.011  -0.018   0.006   0.008
  0.059  -0.006   0.010 -75.947  -0.525  -0.214 -66.172  -0.439
  0.034  -0.008   0.011  -0.525 -76.349  -0.001  -0.439 -66.508
  0.009   0.006  -0.018  -0.214  -0.001 -76.311  -0.180  -0.001
  0.051  -0.005   0.006 -66.172  -0.439  -0.180 -57.707  -0.368
  0.029  -0.007   0.008  -0.439 -66.508  -0.001  -0.368 -57.989
  0.011   0.006  -0.021  -0.180  -0.001 -66.479  -0.151  -0.000
  0.021  -0.011   0.013   6.807  -0.299  -0.115   3.511  -0.271
  0.023  -0.000   0.012  -0.299   6.570   0.000  -0.271   3.296
 -0.002  -0.002  -0.029  -0.115   0.000   6.623  -0.104   0.002
 -0.229   0.050  -0.045   0.024   0.005   0.046   0.021   0.002
 -0.559   0.129  -0.128   0.017   0.039   0.005   0.013   0.035
 -0.135   0.037  -0.047  -0.030   0.022  -0.017  -0.025   0.021
 -0.001   0.000  -0.013   0.005   0.017   0.036   0.002   0.015
 -0.194   0.039  -0.022  -0.045   0.010   0.021  -0.040   0.007
  0.225  -0.029  -0.016  -0.025  -0.015  -0.037  -0.022  -0.011
  0.563  -0.077  -0.056  -0.019  -0.017  -0.015  -0.016  -0.016
  0.141  -0.024  -0.012   0.027  -0.000  -0.007   0.023  -0.003
 -0.006  -0.003   0.024  -0.015  -0.019  -0.052  -0.011  -0.016
  0.191  -0.020  -0.023   0.028  -0.017   0.019   0.025  -0.013
 -0.204  -0.009  -0.041   0.013   0.022   0.023   0.013   0.021
 -0.523  -0.026  -0.087   0.018  -0.006   0.022   0.018  -0.009
 -0.138  -0.006  -0.018  -0.021  -0.017   0.030  -0.018  -0.018
  0.011   0.010  -0.005   0.022   0.010   0.058   0.021   0.010
 -0.173  -0.013  -0.036  -0.007   0.020  -0.055  -0.003   0.018
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.005   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.019  -0.030  -0.016  -0.017  -0.029
  0.012   0.000  -0.039   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.034  -0.016  -0.024   0.008  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.006   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.022   0.012   0.013
  0.004   0.004  -0.001   0.041  -0.052   0.024   0.032  -0.044
  0.007   0.011  -0.009   0.065   0.199   0.089   0.056   0.166
 -0.004  -0.006   0.010   0.148   0.287   0.076   0.122   0.235
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.062   0.003
  0.014   0.013  -0.003   0.076   0.130  -0.015   0.066   0.111
 -0.002   0.008  -0.004  -0.216  -0.011  -0.149  -0.176  -0.012
 -0.013  -0.018  -0.002  -0.105  -0.087   0.151  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.502  16.709 -16.654   0.063   0.014   0.068   0.055   0.012
 16.709   3.725  -6.593  -0.007   0.001  -0.020  -0.005   0.001
-16.654  -6.593  15.518   0.015   0.000   0.025   0.009  -0.002
  0.063  -0.007   0.015 -75.300   0.034   0.011 -65.623   0.037
  0.014   0.001   0.000   0.034 -75.255   0.011   0.037 -65.576
  0.068  -0.020   0.025   0.011   0.011 -75.325   0.012   0.006
  0.055  -0.005   0.009 -65.623   0.037   0.012 -57.242   0.037
  0.012   0.001  -0.002   0.037 -65.576   0.006   0.037 -57.196
  0.059  -0.019   0.015   0.012   0.006 -65.632   0.012   0.003
  0.026  -0.012   0.005   7.273  -0.066  -0.026   3.914  -0.072
  0.001  -0.005  -0.003  -0.066   7.215   0.028  -0.072   3.849
  0.069   0.011  -0.023  -0.026   0.028   7.160  -0.028   0.032
  0.021   0.008  -0.005   0.036  -0.017   0.038   0.029  -0.015
  0.062   0.020  -0.016   0.011   0.058  -0.017   0.009   0.050
  0.043  -0.003   0.002  -0.017   0.042  -0.052  -0.015   0.037
  0.010  -0.017   0.015  -0.017   0.037  -0.026  -0.015   0.029
 -0.003   0.026  -0.026  -0.048  -0.018   0.091  -0.043  -0.015
  0.015  -0.010  -0.073  -0.041   0.011  -0.028  -0.037   0.010
  0.038  -0.029  -0.207  -0.010  -0.038   0.011  -0.008  -0.034
 -0.017  -0.005  -0.050   0.012  -0.024   0.038   0.010  -0.022
 -0.032   0.008   0.039   0.011  -0.046   0.025   0.010  -0.040
  0.050  -0.018  -0.086   0.031   0.017  -0.071   0.027   0.014
 -0.045  -0.014   0.041   0.040  -0.010   0.013   0.039  -0.008
 -0.115  -0.036   0.103   0.007   0.021  -0.010   0.007   0.015
 -0.003  -0.003   0.027  -0.002   0.010  -0.028  -0.001   0.007
  0.046   0.020  -0.007  -0.010   0.045  -0.026  -0.008   0.045
 -0.089  -0.030   0.039  -0.012  -0.016   0.053  -0.007  -0.016
 -0.002  -0.000   0.005  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.027   0.024   0.056
  0.003  -0.001  -0.008   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.016   0.020  -0.021   0.063   0.021  -0.019
 -0.009   0.002   0.024   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.003  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.003   0.010  -0.129  -0.242   0.138  -0.111  -0.218
 -0.007   0.001  -0.006  -0.200  -0.171  -0.184  -0.179  -0.156
 -0.019   0.001  -0.006  -0.109   0.083  -0.200  -0.095   0.075
  0.016   0.004   0.008  -0.184  -0.227   0.065  -0.165  -0.199
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.963   0.003   0.003  -0.057  -0.143  -0.005   0.062   0.150   0.001  -0.002  -0.003  -0.059  -0.165  -0.032   0.073
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.000
  0.002   0.003  -0.001   3.304   0.949   0.261  -1.396  -1.015  -0.279   0.039   0.025   0.007  -0.057  -0.042   0.015  -0.036
 -0.001  -0.057  -0.000   0.949   4.101  -0.069  -1.015  -2.247   0.074   0.025   0.061  -0.002  -0.079   0.017   0.049  -0.111
  0.003  -0.143  -0.001   0.261  -0.069   3.769  -0.278   0.074  -1.887   0.007  -0.002   0.052   0.048   0.092   0.001   0.030
 -0.002  -0.005   0.001  -1.396  -1.015  -0.278   1.495   1.086   0.296  -0.038  -0.027  -0.007   0.062   0.046  -0.016   0.039
  0.001   0.062   0.000  -1.015  -2.247   0.074   1.086   2.403  -0.079  -0.027  -0.062   0.002   0.086  -0.020  -0.055   0.121
 -0.003   0.150   0.001  -0.279   0.074  -1.887   0.296  -0.079   2.013  -0.007   0.002  -0.053  -0.052  -0.099   0.001  -0.031
 -0.000   0.001  -0.000   0.039   0.025   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002  -0.000   0.025   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.001  -0.000
 -0.001  -0.059   0.000  -0.057  -0.079   0.048   0.062   0.086  -0.052  -0.002  -0.003   0.001   2.012  -0.068  -0.048  -0.049
 -0.002  -0.165   0.002  -0.042   0.017   0.092   0.046  -0.020  -0.099  -0.001   0.001   0.002  -0.068   1.800  -0.166  -0.181
 -0.001  -0.032   0.001   0.015   0.049   0.001  -0.016  -0.055   0.001   0.001   0.003  -0.001  -0.048  -0.166   1.907  -0.140
  0.000   0.073   0.000  -0.036  -0.111   0.030   0.039   0.121  -0.031  -0.002  -0.003  -0.000  -0.049  -0.181  -0.140   1.870
 -0.001  -0.115   0.000  -0.085   0.022   0.055   0.093  -0.023  -0.062  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.028   0.000   0.051   0.061   0.011  -0.056  -0.066  -0.012   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.100   0.000  -0.002  -0.058   0.053   0.003   0.063  -0.058   0.000  -0.002   0.002   0.010  -0.024   0.017   0.017
 -0.000   0.034   0.000  -0.032  -0.092   0.072   0.035   0.100  -0.078  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.011  -0.000   0.055   0.053   0.089  -0.060  -0.058  -0.096   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.018   0.048  -0.119  -0.020  -0.053   0.130   0.001   0.001  -0.003  -0.006  -0.014  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.007   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.004   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.001  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.016   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.007  -0.025  -0.000  -0.006   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.022  -0.038  -0.047   0.023   0.031   0.039  -0.001  -0.001  -0.001  -0.000  -0.005  -0.003  -0.005
 -0.001   0.021   0.000  -0.070  -0.125  -0.006   0.067   0.115   0.005  -0.002  -0.003  -0.000   0.003   0.006   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.006  -0.021  -0.006   0.003   0.017   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.015   0.001   0.011   0.013  -0.002  -0.000  -0.000   0.000  -0.001  -0.002  -0.003   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.043  -0.045  -0.035  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.027  -0.044  -0.016  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.020  -0.001   0.003  -0.033   0.090  -0.003   0.037  -0.101   0.000  -0.001   0.003  -0.016  -0.066  -0.056  -0.069
  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   0.003   0.000   0.011  -0.004   0.023  -0.002   0.010  -0.023   0.002   0.001   0.001   0.005  -0.018  -0.009  -0.026
 -0.001  -0.033   0.000  -0.004   0.043  -0.071   0.010  -0.034   0.079   0.001   0.003  -0.002   0.011   0.075   0.059   0.075
  0.002   0.090   0.000   0.023  -0.071   0.179  -0.023   0.079  -0.188   0.001  -0.002   0.007  -0.050  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.002   0.010  -0.023  -0.007  -0.017   0.023  -0.000  -0.000  -0.001  -0.006   0.020   0.010   0.029
  0.001   0.037  -0.000   0.010  -0.034   0.079  -0.017   0.023  -0.089  -0.000  -0.002   0.003  -0.012  -0.081  -0.064  -0.081
 -0.003  -0.101   0.000  -0.023   0.079  -0.188   0.023  -0.089   0.196  -0.001   0.003  -0.007   0.054   0.192   0.157   0.187
  0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.002
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.005   0.011  -0.050  -0.006  -0.012   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.066   0.001  -0.018   0.075  -0.177   0.020  -0.081   0.192  -0.001   0.003  -0.006   0.058   0.208   0.156   0.182
 -0.000  -0.056   0.000  -0.009   0.059  -0.144   0.010  -0.064   0.157  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.026   0.075  -0.172   0.029  -0.081   0.187  -0.001   0.002  -0.006   0.050   0.182   0.139   0.164
  0.000   0.072  -0.000   0.020  -0.073   0.175  -0.022   0.079  -0.190   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.011  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.003   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.029
 -0.000  -0.009   0.000  -0.002   0.009  -0.023   0.003  -0.009   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.001   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000   0.000  -0.002  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2928: real time      0.2935
    STRESS:  cpu time      3.0555: real time      3.0641
    FORCOR:  cpu time      0.4270: real time      0.4281
    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  1009.33277  1009.33277  1009.33277
  Ewald     162.76699 -1267.25892 -4587.76886 -1691.55989   -84.87636 -3637.73327
  Hartree 23053.17398 21969.76577 18954.69182 -1602.71433  -227.33459 -3321.90041
  E(xc)   -4576.31226 -4575.52839 -4574.94399     0.06145    -0.30051    -0.22684
  Local  -38611.67084-36123.75591-29773.07931  3302.58947   332.85244  6952.03692
  n-local   469.57189   447.40243   442.61864    -1.53220     7.34960     0.44620
  augment  3751.73707  3758.87272  3754.51056    -2.33295    -7.64016     0.54346
  Kinetic 14741.27825 14781.06004 14774.52894    -4.49402   -20.06135     6.87111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12214    -0.10948    -0.10942     0.01752    -0.01094     0.03716
  in kB      -0.08629    -0.07734    -0.07730     0.01238    -0.00773     0.02625
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.87
      direct lattice vectors                 reciprocal lattice vectors
    13.934904224  0.059074156  0.103528520     0.071588022  0.042101528 -0.000573198
    -6.910777386 11.750363798 -0.035953378    -0.000359590  0.084892141 -0.000039408
     0.106591940  0.006865369 13.816785973    -0.000537341 -0.000094562  0.072379924

  length of vectors
    13.935414010 13.631991274 13.817198833     0.083052466  0.084892911  0.072381981


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.462E+02 -.969E+01   0.207E+03 0.483E+02 0.102E+02   -.869E+01 -.214E+01 -.512E+00
   0.211E+03 -.386E+02 0.295E+03   -.210E+03 0.436E+02 -.288E+03   -.174E+01 -.504E+01 -.634E+01
   -.249E+02 -.315E+03 -.224E+03   0.263E+02 0.324E+03 0.230E+03   -.137E+01 -.867E+01 -.675E+01
   -.563E+03 0.385E+02 0.493E+03   0.579E+03 -.414E+02 -.511E+03   -.164E+02 0.281E+01 0.177E+02
   0.152E+03 0.245E+03 -.189E+03   -.152E+03 -.245E+03 0.189E+03   -.432E+00 0.384E-01 0.881E+00
   -.912E+01 -.305E+03 -.256E+03   0.625E+01 0.304E+03 0.257E+03   0.286E+01 0.667E+00 -.114E+01
   0.262E+03 0.838E+02 -.157E+03   -.253E+03 -.930E+02 0.154E+03   -.896E+01 0.919E+01 0.357E+01
   0.667E+02 0.246E+03 0.423E+03   -.762E+02 -.241E+03 -.416E+03   0.951E+01 -.563E+01 -.675E+01
   -.406E+02 0.346E+03 0.258E+03   0.403E+02 -.346E+03 -.256E+03   0.299E+00 -.749E+00 -.179E+01
   -.213E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.420E+00 0.842E+01 0.175E+01
   -.337E+02 0.298E+03 0.256E+03   0.421E+02 -.302E+03 -.252E+03   -.839E+01 0.406E+01 -.322E+01
   -.295E+03 0.431E+02 -.275E+03   0.293E+03 -.465E+02 0.267E+03   0.120E+01 0.343E+01 0.793E+01
   -.453E+02 -.262E+03 -.162E+03   0.415E+02 0.259E+03 0.165E+03   0.385E+01 0.369E+01 -.351E+01
   -.174E+02 0.208E+03 0.216E+03   0.139E+02 -.208E+03 -.214E+03   0.351E+01 -.170E+00 -.156E+01
   -.177E+03 -.283E+03 0.217E+03   0.177E+03 0.279E+03 -.220E+03   -.338E+00 0.346E+01 0.301E+01
   0.564E+02 0.225E+03 0.334E+03   -.550E+02 -.229E+03 -.333E+03   -.139E+01 0.348E+01 -.322E+00
   -.220E+03 0.119E+03 -.222E+03   0.218E+03 -.119E+03 0.228E+03   0.128E+01 -.712E+00 -.603E+01
   -.143E+03 -.711E+02 -.278E+03   0.144E+03 0.704E+02 0.273E+03   -.586E+00 0.646E+00 0.472E+01
   0.357E+03 -.490E+02 0.222E+03   -.360E+03 0.530E+02 -.211E+03   0.253E+01 -.405E+01 -.111E+02
   0.196E+03 -.783E+01 0.161E+03   -.196E+03 0.128E+02 -.165E+03   -.774E+00 -.498E+01 0.324E+01
   0.310E+02 -.295E+03 -.218E+03   -.421E+02 0.295E+03 0.223E+03   0.111E+02 0.429E-01 -.512E+01
   0.196E+03 0.182E+03 -.166E+03   -.199E+03 -.174E+03 0.170E+03   0.237E+01 -.822E+01 -.350E+01
   0.475E-01 -.267E+03 -.292E+03   0.532E+00 0.266E+03 0.289E+03   -.569E+00 0.116E+01 0.346E+01
   0.131E+03 0.166E+02 -.756E+02   -.130E+03 -.117E+02 0.751E+02   -.131E+00 -.517E+01 0.568E+00
   0.111E+03 0.520E+02 -.107E+03   -.110E+03 -.554E+02 0.104E+03   -.121E+01 0.359E+01 0.310E+01
   -.120E+03 -.820E+02 -.103E+03   0.120E+03 0.884E+02 0.104E+03   -.708E+00 -.673E+01 -.121E+01
   0.868E+02 -.860E+02 0.105E+03   -.877E+02 0.858E+02 -.102E+03   0.938E+00 0.286E+00 -.310E+01
   0.882E+02 -.745E+02 0.120E+03   -.876E+02 0.756E+02 -.125E+03   -.605E+00 -.106E+01 0.511E+01
   -.631E+02 0.764E+02 -.161E+03   0.647E+02 -.755E+02 0.160E+03   -.167E+01 -.985E+00 0.154E+01
   -.103E+03 0.720E+02 -.111E+03   0.104E+03 -.698E+02 0.110E+03   -.170E+00 -.238E+01 0.110E+01
   -.656E+02 0.888E+02 -.110E+03   0.655E+02 -.897E+02 0.108E+03   0.143E+00 0.982E+00 0.211E+01
   0.119E+03 0.201E+03 0.741E+02   -.121E+03 -.196E+03 -.766E+02   0.155E+01 -.509E+01 0.259E+01
   -.109E+02 -.561E+02 -.237E+02   0.642E+01 0.557E+02 0.287E+02   0.463E+01 0.394E+00 -.521E+01
   -.149E+03 -.325E+02 0.800E+02   0.154E+03 0.305E+02 -.792E+02   -.519E+01 0.204E+01 -.822E+00
   -.113E+03 -.486E+02 0.910E+02   0.114E+03 0.500E+02 -.916E+02   -.722E+00 -.149E+01 0.593E+00
   0.571E+02 -.809E+02 0.117E+03   -.564E+02 0.755E+02 -.122E+03   -.672E+00 0.571E+01 0.573E+01
   0.947E+02 0.453E+02 -.213E+02   -.926E+02 -.461E+02 0.251E+02   -.213E+01 0.739E+00 -.395E+01
   -.103E+03 0.191E+03 -.119E+03   0.137E+03 -.192E+03 0.121E+03   -.344E+02 0.107E+01 -.210E+01
   -.176E+03 0.210E+03 -.115E+03   0.193E+03 -.226E+03 0.112E+03   -.164E+02 0.166E+02 0.316E+01
   0.779E+02 -.133E+03 -.292E+03   -.581E+02 0.141E+03 0.317E+03   -.199E+02 -.758E+01 -.251E+02
   -.826E+02 -.152E+03 0.327E+03   0.104E+03 0.146E+03 -.349E+03   -.211E+02 0.604E+01 0.226E+02
   0.261E+03 0.266E+02 0.509E+03   -.256E+03 0.219E+00 -.546E+03   -.538E+01 -.269E+02 0.375E+02
   0.563E+02 -.146E+03 -.383E+03   -.358E+02 0.154E+03 0.411E+03   -.205E+02 -.824E+01 -.285E+02
   -.136E+03 -.109E+03 0.307E+03   0.166E+03 0.896E+02 -.322E+03   -.295E+02 0.195E+02 0.148E+02
   -.130E+03 -.230E+03 -.254E+03   0.143E+03 0.247E+03 0.262E+03   -.132E+02 -.172E+02 -.857E+01
   0.167E+03 -.203E+03 0.140E+03   -.184E+03 0.219E+03 -.139E+03   0.171E+02 -.161E+02 -.912E+00
   0.148E+03 -.231E+03 0.573E+02   -.159E+03 0.249E+03 -.476E+02   0.115E+02 -.181E+02 -.975E+01
   -.243E+03 -.426E+02 -.206E+03   0.250E+03 0.322E+02 0.215E+03   -.770E+01 0.105E+02 -.915E+01
   -.609E+02 -.154E+03 0.350E+03   0.828E+02 0.144E+03 -.374E+03   -.219E+02 0.970E+01 0.241E+02
   0.113E+03 0.104E+03 -.389E+03   -.128E+03 -.899E+02 0.419E+03   0.149E+02 -.139E+02 -.301E+02
   0.392E+02 0.125E+03 0.184E+03   -.693E+02 -.137E+03 -.199E+03   0.302E+02 0.121E+02 0.147E+02
   0.751E+02 0.136E+03 -.379E+03   -.972E+02 -.129E+03 0.406E+03   0.223E+02 -.632E+01 -.272E+02
   -.196E+03 0.179E+03 0.316E+03   0.192E+03 -.195E+03 -.339E+03   0.385E+01 0.159E+02 0.234E+02
   0.886E+02 0.137E+03 -.299E+03   -.111E+03 -.129E+03 0.317E+03   0.228E+02 -.884E+01 -.186E+02
   -.579E+02 0.172E+03 0.334E+03   0.381E+02 -.184E+03 -.359E+03   0.199E+02 0.127E+02 0.251E+02
   0.358E+02 -.264E+03 0.367E+02   -.491E+02 0.273E+03 -.354E+02   0.133E+02 -.834E+01 -.124E+01
   -.945E+02 -.197E+03 -.165E+03   0.936E+02 0.203E+03 0.177E+03   0.815E+00 -.609E+01 -.125E+02
   0.419E+03 -.521E+02 0.203E+03   -.449E+03 0.379E+02 -.213E+03   0.307E+02 0.142E+02 0.999E+01
   -.111E+03 0.367E+03 -.471E+02   0.137E+03 -.386E+03 0.624E+02   -.258E+02 0.190E+02 -.154E+02
   -.465E+03 -.261E+03 -.112E+03   0.462E+03 0.293E+03 0.139E+03   0.305E+01 -.326E+02 -.271E+02
   0.351E+03 0.761E+02 0.143E+03   -.375E+03 -.103E+03 -.148E+03   0.243E+02 0.271E+02 0.543E+01
   -.190E+03 0.311E+03 0.831E+02   0.224E+03 -.325E+03 -.856E+02   -.339E+02 0.134E+02 0.257E+01
   0.418E+03 0.395E+02 -.131E+03   -.440E+03 -.417E+02 0.144E+03   0.225E+02 0.225E+01 -.130E+02
   0.596E+01 0.374E+03 -.125E+03   0.107E+02 -.389E+03 0.150E+03   -.167E+02 0.150E+02 -.255E+02
   0.758E+02 -.363E+03 0.485E+02   -.986E+02 0.378E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.888E+02 -.124E+02   0.422E+03 -.739E+02 -.135E+01   -.259E+02 -.150E+02 0.137E+02
   0.143E+03 -.336E+03 -.308E+00   -.174E+03 0.350E+03 -.848E+01   0.310E+02 -.146E+02 0.881E+01
   0.760E+02 -.376E+03 0.102E+03   -.102E+03 0.393E+03 -.123E+03   0.257E+02 -.175E+02 0.218E+02
   -.317E+03 -.901E+02 -.210E+03   0.336E+03 0.121E+03 0.219E+03   -.189E+02 -.309E+02 -.984E+01
   -.220E+03 -.128E+03 -.161E+03   0.232E+03 0.150E+03 0.156E+03   -.123E+02 -.223E+02 0.427E+01
   0.284E+03 0.397E+03 -.192E+03   -.288E+03 -.432E+03 0.203E+03   0.353E+01 0.350E+02 -.113E+02
   0.620E+02 0.215E+03 0.112E+03   -.606E+02 -.221E+03 -.119E+03   -.135E+01 0.562E+01 0.773E+01
   0.623E+02 0.115E+03 0.237E+03   -.819E+02 -.104E+03 -.241E+03   0.196E+02 -.116E+02 0.369E+01
   -.978E+02 -.229E+03 -.429E+03   0.107E+03 0.237E+03 0.453E+03   -.956E+01 -.774E+01 -.241E+02
   -.553E+02 -.344E+03 -.326E+03   0.579E+02 0.359E+03 0.340E+03   -.257E+01 -.151E+02 -.135E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.851E+01 0.297E+03 0.277E+03   -.316E+02 -.316E+03 -.297E+03   0.232E+02 0.196E+02 0.198E+02
   0.940E+01 0.843E+02 0.127E+03   -.139E+00 -.124E+03 -.129E+03   -.930E+01 0.400E+02 0.215E+01
   0.238E+02 0.222E+03 -.394E+03   -.317E+02 -.221E+03 0.427E+03   0.802E+01 -.168E+01 -.324E+02
   0.466E+02 0.320E+03 0.384E+03   -.502E+02 -.333E+03 -.402E+03   0.360E+01 0.132E+02 0.180E+02
   0.235E+03 -.595E+01 -.255E+03   -.242E+03 -.165E+02 0.284E+03   0.669E+01 0.225E+02 -.288E+02
   -.165E+03 -.121E+03 0.314E+03   0.187E+03 0.994E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.384E+03   0.170E+03 0.162E+03 -.415E+03   -.207E+02 0.893E+01 0.308E+02
   -.149E+02 -.906E+02 -.401E+03   0.367E+02 0.875E+02 0.428E+03   -.218E+02 0.313E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.948E+01 0.113E+02 0.257E+02
   0.209E+03 -.174E+02 0.297E+03   -.206E+03 0.391E+02 -.314E+03   -.394E+01 -.218E+02 0.166E+02
   -.129E+03 0.317E+02 -.403E+03   0.124E+03 -.514E+02 0.426E+03   0.542E+01 0.197E+02 -.235E+02
   0.225E+03 -.410E+02 0.248E+03   -.223E+03 0.689E+02 -.253E+03   -.159E+01 -.280E+02 0.538E+01
   0.197E+03 0.835E+02 0.296E+03   -.195E+03 -.711E+02 -.308E+03   -.184E+01 -.124E+02 0.124E+02
   -.202E+03 0.398E+02 -.301E+03   0.197E+03 -.658E+02 0.316E+03   0.535E+01 0.260E+02 -.145E+02
   -.288E+03 0.341E+02 -.276E+03   0.292E+03 -.595E+02 0.284E+03   -.444E+01 0.255E+02 -.873E+01
   0.119E+03 -.405E+03 -.163E+02   -.122E+03 0.427E+03 0.199E+02   0.255E+01 -.222E+02 -.363E+01
   0.224E+03 -.440E+03 0.452E+02   -.233E+03 0.463E+03 -.480E+02   0.826E+01 -.235E+02 0.287E+01
   0.103E+03 0.150E+03 -.650E+02   -.101E+03 -.153E+03 0.424E+02   -.198E+01 0.244E+01 0.227E+02
   -.868E+02 -.202E+03 -.197E+03   0.782E+02 0.223E+03 0.171E+03   0.857E+01 -.208E+02 0.260E+02
   0.735E+02 0.783E+02 -.539E+02   -.683E+02 -.675E+02 0.279E+02   -.526E+01 -.109E+02 0.261E+02
   0.296E+03 0.287E+03 0.994E+02   -.313E+03 -.297E+03 -.111E+03   0.170E+02 0.947E+01 0.117E+02
   -.323E+03 -.676E+02 -.356E+02   0.345E+03 0.791E+02 0.126E+02   -.213E+02 -.115E+02 0.231E+02
   -.358E+03 -.128E+03 -.239E+02   0.377E+03 0.144E+03 0.166E+00   -.183E+02 -.159E+02 0.238E+02
   -.163E+02 -.257E+03 -.843E+02   0.156E+02 0.276E+03 0.622E+02   0.710E+00 -.188E+02 0.222E+02
   0.311E+03 0.742E+02 0.328E+02   -.326E+03 -.863E+02 -.659E+01   0.149E+02 0.122E+02 -.263E+02
   -.182E+02 0.234E+03 -.311E+02   0.222E+02 -.228E+03 0.531E+02   -.403E+01 -.622E+01 -.221E+02
   0.305E+03 0.107E+03 0.172E+03   -.322E+03 -.121E+03 -.167E+03   0.170E+02 0.146E+02 -.504E+01
   0.301E+03 0.477E+01 0.445E+02   -.330E+03 -.148E+02 -.479E+02   0.290E+02 0.100E+02 0.341E+01
   -.239E+03 0.453E+03 -.755E+02   0.249E+03 -.476E+03 0.838E+02   -.915E+01 0.234E+02 -.830E+01
   -.637E+02 0.450E+03 0.342E+02   0.676E+02 -.476E+03 -.292E+02   -.390E+01 0.265E+02 -.493E+01
   -.180E+03 -.261E+03 0.965E+01   0.198E+03 0.274E+03 0.186E+02   -.183E+02 -.130E+02 -.282E+02
   -.180E+03 -.241E+03 0.552E+02   0.182E+03 0.255E+03 -.321E+02   -.120E+01 -.137E+02 -.232E+02
   -.438E+02 -.997E+02 0.584E+02   0.391E+02 0.882E+02 -.394E+02   0.465E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.836E+01 0.710E+01 0.425E+02   0.391E-12 -.135E-11 -.171E-12   0.847E+01 -.702E+01 -.423E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05371      7.24575      7.98260         0.006151      0.012662      0.009208
     -1.22620      2.72015     12.19640         0.003228      0.005158      0.003145
     -1.59108      2.77460      1.44016         0.005720     -0.002386      0.003446
      3.20157     10.20231      5.68463         0.005189     -0.000701     -0.009201
      4.01803      3.78643      6.27075         0.002757      0.002538      0.001415
     -1.33926     10.57655     10.71018        -0.010161     -0.000699     -0.014780
      5.22003      9.27788      1.66976         0.007447      0.009507      0.013326
      8.37997      1.35840      2.98947        -0.000199      0.000138     -0.000361
      8.67116      9.03908     12.59313        -0.003774      0.003173     -0.002178
     -3.77141     11.62724     12.57400        -0.004134      0.000335      0.000462
      5.59793      8.99924     12.37468         0.007367      0.000190     -0.004952
      8.37064      9.19818      1.75739        -0.005070      0.009024      0.017931
      1.44284      2.74827      1.70073        -0.002833     -0.000043      0.001669
     -1.33663      5.10503      7.51447         0.002383      0.000047     -0.000048
      9.85637      4.08158      3.20869         0.002141     -0.000193      0.002353
      5.43029      1.41854      2.94926         0.003594      0.001752     -0.000002
      1.68997      5.29451     10.76535        -0.004422      0.003388      0.005114
      8.60604      1.25694      5.88343         0.000427     -0.004208      0.001970
     -1.54389     10.53486      7.69893         0.004129     -0.005450     -0.011364
      5.35272      6.79384      3.36475        -0.002268      0.001371     -0.002105
      1.77228     10.63267     10.85665        -0.001317      0.003031      0.003875
     -2.79337      7.90216     10.64860        -0.002295     -0.000681     -0.000931
      8.62629      6.30174      6.38465         0.009205      0.000311     -0.000999
     -1.37480      5.22422     10.73702        -0.005439      0.004492      0.004254
      5.66697      1.34194      6.15476         0.000432     -0.011235      0.001829
      5.59706      6.50775      6.54131        -0.009884     -0.008763      0.008440
     -2.92291      7.69989      7.49399         0.002872      0.003626     -0.003752
      3.78714      4.01055      3.18844         0.001255      0.012535     -0.003112
      3.11335      8.00691     10.97484         0.000401     -0.007652      0.009336
     10.31366      3.84658      6.24230        -0.001058     -0.001284      0.001494
      2.99170      0.08555      1.87355        -0.000739     -0.004958     -0.001035
      1.69604      4.99444      7.47961        -0.002471      0.008225     -0.007555
      1.64872     10.37879      7.67374        -0.052233     -0.007652     -0.044311
      1.79890      2.65801     12.28873        -0.004847     -0.006946     -0.003946
      8.33124      6.57392      3.20840        -0.001047      0.003960     -0.002859
     11.13924      0.06991     12.18190         0.017758     -0.013762      0.001321
     10.83740      0.22545      1.37838         0.004067     -0.000855      0.001989
     12.04485      1.15365      1.44884         0.001896      0.004143     -0.010539
     -1.42903      8.95449     10.55786        -0.000354     -0.003228      0.003036
      0.03619      5.37706     11.29403        -0.003621     -0.003693      0.005899
     -1.88457      6.66649      6.97509         0.006919     -0.008166     -0.001478
      2.21188      6.19154      6.69709        -0.002602     -0.000579     -0.016892
      7.09034      1.48627      6.72017         0.003919     -0.005471      0.003459
      5.18423     10.71381     11.87514        -0.009413      0.004107     -0.008051
      6.71768      9.72824      1.93965         0.009139      0.006677      0.024445
     -5.13566     10.60426     12.58220         0.002277      0.004782      0.000213
      8.61304      2.88523      3.39497         0.004018     -0.000157      0.005434
      4.97613      5.03993      6.57264         0.005485     -0.008028      0.005440
      4.75553      3.01444      2.57579         0.003554     -0.002116     -0.003542
      2.36565      9.17658     11.64009        -0.007487      0.019252     -0.002085
      0.21080     10.16745      7.36547         0.033737     -0.000688     -0.014681
      9.28690      4.76264      6.91433         0.001116      0.003029      0.004323
      0.30748      2.39990     11.79034         0.002008      0.002069     -0.005579
      1.97468      1.18771      2.23140        -0.005254      0.008021      0.003599
      6.89882      6.36812      2.68387        -0.007522      0.003820     -0.004809
     11.08812      3.48363      2.19761         0.000946     -0.003217     -0.001301
     -2.35883     11.15410     11.78081        -0.009855      0.005820     -0.008388
     -1.89320      3.81144     11.20046        -0.005455     -0.003675      0.002405
     11.61978      3.86212      7.03009        -0.000380     -0.005124      0.000624
      4.82850      7.40287      7.47345        -0.012559      0.003493      0.014519
     -1.85744     11.75943      6.46225        -0.003065      0.000974     -0.013910
      4.58213      8.01226     11.33040        -0.003553     -0.002913      0.011716
      4.65829      8.21481      2.72717         0.000981     -0.001746      0.006374
      4.20643      0.21968      2.81048         0.000502      0.004134      0.004107
     -4.22468      7.52932      6.69982         0.003578     -0.005481     -0.007322
      2.31414      3.84745     11.48531         0.000541     -0.000215      0.000543
      2.41915      3.94061      2.55114        -0.002802     -0.002752     -0.000848
      9.88877      0.10965     11.34833        -0.016288     -0.001159     -0.009491
      8.75954      8.01372      3.03218         0.001784      0.002418      0.000939
      2.33243     11.47333      6.67540         0.005505      0.005855     -0.007315
      2.64963      3.78437      7.16690         0.019836     -0.012933     -0.002598
     -4.15645      8.38035     11.49679         0.007672     -0.002227      0.005508
      9.57822      0.85959      1.92207         0.000543      0.005257     -0.001448
     -0.19708      2.96098      2.14548        -0.002052     -0.001802      0.004149
      0.17062     11.00183     11.12621         0.012457      0.002145     -0.000697
     -2.29715      6.27840     11.25458        -0.000371     -0.002947     -0.002873
      0.29460      4.61569      7.06430        -0.015944     -0.004393     -0.006052
      2.48861      9.24295      6.91844         0.002291     -0.019734      0.003536
      4.79362      2.46329      6.80728        -0.006271      0.000230      0.005167
      7.20316      8.67556     12.02239        -0.008244      0.002661     -0.007628
      4.22014     10.66420      2.02231         0.001742      0.004828      0.010262
      2.59892      1.44869     11.94281        -0.001643      0.001732      0.000050
      9.27267      5.58110      2.52743         0.001267     -0.004370     -0.005928
      7.01597      6.37638      7.05612         0.014820      0.003907      0.006966
      6.98030      1.08637      2.28622        -0.000206      0.003598     -0.006487
     -2.37930      9.09954      7.21327         0.003344     -0.013538     -0.012315
      2.51218      6.66370     11.39766        -0.012710     -0.000132      0.003943
      4.29997      5.42020      3.14630        -0.001454      0.003161     -0.003402
     11.84063      1.42848     12.03072        -0.001256     -0.004157      0.010090
     -4.53100     10.48317      2.08372         0.004747      0.000521      0.009239
      9.80517      2.39868      6.29150        -0.002251     -0.000064     -0.003569
     -1.38427      3.20821     13.68909         0.008947      0.007062     -0.002367
     -1.66115     11.20518      9.23291         0.005068     -0.010706     -0.007192
     -1.31187      5.13785      9.23042         0.003818     -0.003867      0.000165
      2.89461      8.22837      9.47592        -0.001257     -0.001793     -0.019877
      5.72104      1.60981      4.67727         0.004069      0.008389     -0.014239
      4.86641      8.93581      0.15920         0.014960      0.011362      0.001324
      3.47848      0.31121      0.45009        -0.000909     -0.001984      0.000697
     10.57421      4.29417      4.81268         0.003793      0.005118     -0.002923
      5.51651      6.98834      5.10780        -0.001702      0.000819     -0.013833
     -3.20377      7.46839      8.96148         0.003507      0.004564     -0.000043
      1.80281      5.26187      8.99251        -0.003553      0.007625      0.018130
      3.59610      3.63017      4.72158         0.002656      0.003168      0.010004
      3.68954     11.74264     13.64449        -0.000666     -0.013618      0.004220
      8.73283      8.44269      0.27554        -0.010497      0.003667      0.001490
      8.62441      0.48078      4.34464        -0.005004     -0.004584     -0.000968
      2.06164     10.70753      9.05404         0.001892      0.001708      0.051034
      1.73781      2.98193     13.77369        -0.006476      0.000588      0.002979
      8.33380      6.21379      4.70041        -0.004987     -0.007447      0.005555
 -----------------------------------------------------------------------------------
    total drift:                                0.109166      0.073478      0.146468


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85944962 eV

  energy  without entropy=    -1001.85944962  energy(sigma->0) =    -1001.85944962
 
 d Force = 0.8342908E-06[-0.147E-05, 0.314E-05]  d Energy = 0.1124432E-04-0.104E-04
 d Force = 0.2558874E-01[ 0.256E-01, 0.256E-01]  d Ewald  = 0.2679391E-01-0.121E-02


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


    POTLOK:  cpu time      2.2936: real time      2.3001


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


 stress matrix after NEB project (eV)
     -0.12214      0.01488      0.03716
      0.01752     -0.10948     -0.01205
      0.03656     -0.01094     -0.10942
  FORCES: max atom, RMS     0.068923    0.014378
  FORCE total and by dimension    0.150108    0.052233
  Stress total and by dimension    0.205882    0.122143


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


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44330.47 KBytes
  max/ min on nodes  :       1655.43        994.34

    ORTHCH:  cpu time      0.1988: real time      0.1993
    POTLOK:  cpu time      2.4182: real time      2.4248
    EDDIAG:  cpu time      0.5354: real time      0.5370
     LOOP+:  cpu time     37.1145: real time     37.2212


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.4527: real time      2.4596
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.4602: real time      2.4671

 eigenvalue-minimisations  :  2190
 total energy-change (2. order) :-0.1451312E-04  (-0.3984789E-05)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9332744 magnetization       0.6297247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33347114
  Ewald energy   TEWEN  =     -5691.90729656
  -Hartree energ DENC   =    -63977.65292979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29421210
  PAW double counting   =     84639.70526190   -92076.17732756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.73169289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946005 eV

  energy without entropy =    -1001.85946005  energy(sigma->0) =    -1001.85946005


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




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


    TRIAL :  cpu time      1.8814: real time      1.8867
    CORREC:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8826: real time      1.8882

 eigenvalue-minimisations  :  1430
 total energy-change (2. order) :-0.2485031E-06  (-0.2474819E-06)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9332744 magnetization       0.6297247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33347114
  Ewald energy   TEWEN  =     -5691.90729656
  -Hartree energ DENC   =    -63977.65292979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29421210
  PAW double counting   =     84639.70526190   -92076.17732756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.73169314
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946030 eV

  energy without entropy =    -1001.85946030  energy(sigma->0) =    -1001.85946030


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




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


    TRIAL :  cpu time      1.6745: real time      1.6794
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6756: real time      1.6809

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1298322E-06  (-0.1316901E-06)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9332744 magnetization       0.6297247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33347114
  Ewald energy   TEWEN  =     -5691.90729656
  -Hartree energ DENC   =    -63977.65292979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29421210
  PAW double counting   =     84639.70526190   -92076.17732756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.73169327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946043 eV

  energy without entropy =    -1001.85946043  energy(sigma->0) =    -1001.85946043


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




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


    TRIAL :  cpu time      1.6415: real time      1.6461
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6428: real time      1.6475

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.9717769E-07  (-0.9488012E-07)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9332744 magnetization       0.6297247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33347114
  Ewald energy   TEWEN  =     -5691.90729656
  -Hartree energ DENC   =    -63977.65292979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29421210
  PAW double counting   =     84639.70526190   -92076.17732756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.73169336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946052 eV

  energy without entropy =    -1001.85946052  energy(sigma->0) =    -1001.85946052


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6579: real time      1.6626
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1596: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      1.8187: real time      1.8244

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.7236667E-07  (-0.7455910E-07)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9330495 magnetization       0.6296372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33347114
  Ewald energy   TEWEN  =     -5691.90729656
  -Hartree energ DENC   =    -63977.65292979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29421210
  PAW double counting   =     84639.70526190   -92076.17732756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.73169344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85946060 eV

  energy without entropy =    -1001.85946060  energy(sigma->0) =    -1001.85946060


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4597
    SETDIJ:  cpu time      1.7730: real time      1.7778
    TRIAL :  cpu time      1.9694: real time      1.9752
    CORREC:  cpu time      3.1845: real time      3.1939
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.5387: real time      7.5605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2521650E-04  (-0.2262122E-05)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9327206 magnetization       0.6296208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33347114
  Ewald energy   TEWEN  =     -5691.90729656
  -Hartree energ DENC   =    -63977.70736954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29047920
  PAW double counting   =     84640.46027099   -92076.96049909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.64533313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85943538 eV

  energy without entropy =    -1001.85943538  energy(sigma->0) =    -1001.85943538


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4408: real time      0.4420
    SETDIJ:  cpu time      1.8381: real time      1.8431
    TRIAL :  cpu time      2.0415: real time      2.0476
    CORREC:  cpu time      2.8071: real time      2.8148
    EDDIAG:  cpu time      0.5342: real time      0.5356
    CHARGE:  cpu time      0.1660: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time      7.8289: real time      7.8513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1524808E-05  ( 0.6073537E-05)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9329281 magnetization       0.6296065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.33347114
  Ewald energy   TEWEN  =     -5691.90729656
  -Hartree energ DENC   =    -63977.64616707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28827086
  PAW double counting   =     84640.38802423   -92076.85212048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.74046063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85943690 eV

  energy without entropy =    -1001.85943690  energy(sigma->0) =    -1001.85943690


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


  average scaling for gradient   0.8799


 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 -90.2703       2 -54.0376       3 -52.7427       4 -54.7979       5 -54.5559
       6 -50.7494       7 -51.8867       8 -52.7151       9 -50.1530      10-103.8362
      11-104.3808      12-103.9746      13-105.3734      14-105.9140      15-104.9371
      16-105.4342      17-106.0571      18-106.4572      19-105.4542      20-105.2537
      21-105.5590      22-104.1334      23-105.5287      24 -85.1079      25 -85.5654
      26 -85.1152      27 -84.5611      28 -85.3142      29 -84.4590      30 -84.9057
      31 -83.9993      32 -85.6134      33 -86.5256      34 -85.0392      35 -84.1718
      36 -85.9653      37 -86.3071      38-126.4545      39-122.8215      40-125.3927
      41-124.9958      42-125.3838      43-125.8803      44-125.4378      45-123.3056
      46-122.3563      47-124.1903      48-126.5183      49-125.3197      50-124.8920
      51-126.3678      52-125.1069      53-126.1742      54-124.4721      55-124.5676
      56-124.1184      57-122.5931      58-126.1742      59-125.1947      60-124.9224
      61-125.5110      62-124.5654      63-123.7200      64-124.4769      65-124.8463
      66-125.2408      67-125.2451      68-125.6840      69-124.1881      70-127.7448
      71-126.6106      72-122.4145      73-126.5529      74-124.1367      75-123.1531
      76-124.8292      77-125.7857      78-127.2892      79-126.5694      80-122.4179
      81-126.1300      82-124.6830      83-124.4237      84-125.2269      85-124.0837
      86-124.9590      87-125.0412      88-125.3534      89-126.8152      90-124.1717
      91-125.5697      92-125.5070      93-123.0876      94-125.4461      95-124.9002
      96-125.5899      97-123.4928      98-124.1171      99-124.9841     100-125.2780
     101-124.4625     102-126.0943     103-126.5143     104-127.2989     105-122.1902
     106-124.7588     107-126.3632     108-125.2622     109-124.7327
 
 
 
 E-fermi :  -0.7606     XC(G=0):  -6.7466     alpha+bet : -6.2010

 Fermi energy:        -0.7606145413

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7385      1.00000
      2    -140.5117      1.00000
      3    -139.9849      1.00000
      4    -138.6759      1.00000
      5    -138.6497      1.00000
      6    -137.8194      1.00000
      7    -136.6839      1.00000
      8    -136.0889      1.00000
      9    -118.3533      1.00000
     10    -107.2767      1.00000
     11    -106.8807      1.00000
     12    -106.7360      1.00000
     13    -106.3814      1.00000
     14    -106.3518      1.00000
     15    -106.2774      1.00000
     16    -106.2544      1.00000
     17    -106.1982      1.00000
     18    -106.0759      1.00000
     19    -105.7602      1.00000
     20    -105.2053      1.00000
     21    -104.9558      1.00000
     22    -104.7992      1.00000
     23    -104.6574      1.00000
     24     -95.0298      1.00000
     25     -94.9641      1.00000
     26     -94.8542      1.00000
     27     -94.7352      1.00000
     28     -94.7306      1.00000
     29     -94.7268      1.00000
     30     -94.2286      1.00000
     31     -94.1937      1.00000
     32     -94.1802      1.00000
     33     -92.9528      1.00000
     34     -92.9323      1.00000
     35     -92.8855      1.00000
     36     -92.8474      1.00000
     37     -92.8260      1.00000
     38     -92.8177      1.00000
     39     -92.1137      1.00000
     40     -91.9973      1.00000
     41     -91.9900      1.00000
     42     -90.9106      1.00000
     43     -90.9009      1.00000
     44     -90.8876      1.00000
     45     -90.3104      1.00000
     46     -90.3016      1.00000
     47     -90.2941      1.00000
     48     -74.8833      1.00000
     49     -74.3618      1.00000
     50     -73.3220      1.00000
     51     -67.0767      1.00000
     52     -66.9857      1.00000
     53     -66.9513      1.00000
     54     -66.6314      1.00000
     55     -66.6135      1.00000
     56     -66.5851      1.00000
     57     -66.4928      1.00000
     58     -66.4610      1.00000
     59     -66.4425      1.00000
     60     -66.1668      1.00000
     61     -66.1164      1.00000
     62     -66.0984      1.00000
     63     -66.0868      1.00000
     64     -66.0597      1.00000
     65     -66.0559      1.00000
     66     -66.0449      1.00000
     67     -66.0344      1.00000
     68     -66.0087      1.00000
     69     -65.9827      1.00000
     70     -65.9461      1.00000
     71     -65.9446      1.00000
     72     -65.9358      1.00000
     73     -65.9314      1.00000
     74     -65.9004      1.00000
     75     -65.8391      1.00000
     76     -65.8129      1.00000
     77     -65.7633      1.00000
     78     -65.5082      1.00000
     79     -65.4847      1.00000
     80     -65.4735      1.00000
     81     -64.9868      1.00000
     82     -64.9335      1.00000
     83     -64.8767      1.00000
     84     -64.7317      1.00000
     85     -64.6896      1.00000
     86     -64.6319      1.00000
     87     -64.5585      1.00000
     88     -64.5366      1.00000
     89     -64.4862      1.00000
     90     -64.4305      1.00000
     91     -64.3897      1.00000
     92     -64.3379      1.00000
     93     -26.3152      1.00000
     94     -25.9923      1.00000
     95     -25.2252      1.00000
     96     -24.9830      1.00000
     97     -24.9608      1.00000
     98     -24.6889      1.00000
     99     -24.6570      1.00000
    100     -24.4865      1.00000
    101     -24.3539      1.00000
    102     -24.2666      1.00000
    103     -23.9306      1.00000
    104     -23.8218      1.00000
    105     -23.7581      1.00000
    106     -23.7029      1.00000
    107     -23.5514      1.00000
    108     -23.5178      1.00000
    109     -23.4059      1.00000
    110     -23.3772      1.00000
    111     -23.3362      1.00000
    112     -23.1172      1.00000
    113     -23.0920      1.00000
    114     -22.9897      1.00000
    115     -22.9153      1.00000
    116     -22.7114      1.00000
    117     -22.6808      1.00000
    118     -22.5727      1.00000
    119     -22.5317      1.00000
    120     -22.3791      1.00000
    121     -22.3377      1.00000
    122     -22.3089      1.00000
    123     -22.3017      1.00000
    124     -22.2233      1.00000
    125     -22.1358      1.00000
    126     -22.0558      1.00000
    127     -22.0450      1.00000
    128     -22.0062      1.00000
    129     -21.9229      1.00000
    130     -21.8894      1.00000
    131     -21.8266      1.00000
    132     -21.7701      1.00000
    133     -21.7348      1.00000
    134     -21.6862      1.00000
    135     -21.6164      1.00000
    136     -21.6020      1.00000
    137     -21.5400      1.00000
    138     -21.5051      1.00000
    139     -21.4705      1.00000
    140     -21.3920      1.00000
    141     -21.3452      1.00000
    142     -21.2925      1.00000
    143     -21.2010      1.00000
    144     -21.1438      1.00000
    145     -21.0795      1.00000
    146     -21.0265      1.00000
    147     -21.0036      1.00000
    148     -20.8598      1.00000
    149     -20.8272      1.00000
    150     -20.7550      1.00000
    151     -20.5985      1.00000
    152     -20.5734      1.00000
    153     -20.4166      1.00000
    154     -20.2787      1.00000
    155     -20.2694      1.00000
    156     -19.8185      1.00000
    157     -19.6768      1.00000
    158     -19.5092      1.00000
    159     -19.2583      1.00000
    160     -18.9998      1.00000
    161     -18.8344      1.00000
    162     -18.5436      1.00000
    163     -18.4779      1.00000
    164     -18.3402      1.00000
    165     -14.4958      1.00000
    166     -13.6648      1.00000
    167     -13.2461      1.00000
    168     -12.9425      1.00000
    169     -12.3113      1.00000
    170     -12.2660      1.00000
    171     -12.1821      1.00000
    172     -12.0821      1.00000
    173     -11.8457      1.00000
    174     -11.6461      1.00000
    175     -11.4910      1.00000
    176     -11.3505      1.00000
    177     -11.2333      1.00000
    178     -11.1143      1.00000
    179     -10.9407      1.00000
    180     -10.8330      1.00000
    181     -10.6142      1.00000
    182     -10.5653      1.00000
    183     -10.4921      1.00000
    184     -10.3686      1.00000
    185     -10.3064      1.00000
    186     -10.1915      1.00000
    187     -10.0908      1.00000
    188     -10.0276      1.00000
    189      -9.9482      1.00000
    190      -9.8506      1.00000
    191      -9.7417      1.00000
    192      -9.6569      1.00000
    193      -9.5920      1.00000
    194      -9.4775      1.00000
    195      -9.4361      1.00000
    196      -9.3299      1.00000
    197      -9.2293      1.00000
    198      -9.2150      1.00000
    199      -9.1448      1.00000
    200      -9.1183      1.00000
    201      -9.0438      1.00000
    202      -8.9160      1.00000
    203      -8.8553      1.00000
    204      -8.7095      1.00000
    205      -8.6620      1.00000
    206      -8.5979      1.00000
    207      -8.5069      1.00000
    208      -8.4703      1.00000
    209      -8.4034      1.00000
    210      -8.3781      1.00000
    211      -8.3248      1.00000
    212      -8.2868      1.00000
    213      -8.2714      1.00000
    214      -8.2149      1.00000
    215      -8.1901      1.00000
    216      -8.1470      1.00000
    217      -8.0295      1.00000
    218      -8.0058      1.00000
    219      -7.9722      1.00000
    220      -7.9203      1.00000
    221      -7.8961      1.00000
    222      -7.8201      1.00000
    223      -7.6628      1.00000
    224      -7.6142      1.00000
    225      -7.5513      1.00000
    226      -7.5092      1.00000
    227      -7.4113      1.00000
    228      -7.3012      1.00000
    229      -7.2756      1.00000
    230      -7.1929      1.00000
    231      -7.1705      1.00000
    232      -7.1528      1.00000
    233      -7.1050      1.00000
    234      -7.0755      1.00000
    235      -7.0011      1.00000
    236      -6.9312      1.00000
    237      -6.9274      1.00000
    238      -6.8863      1.00000
    239      -6.8010      1.00000
    240      -6.7367      1.00000
    241      -6.6895      1.00000
    242      -6.6354      1.00000
    243      -6.5940      1.00000
    244      -6.5602      1.00000
    245      -6.5580      1.00000
    246      -6.4986      1.00000
    247      -6.4849      1.00000
    248      -6.4464      1.00000
    249      -6.4410      1.00000
    250      -6.3342      1.00000
    251      -6.3139      1.00000
    252      -6.3000      1.00000
    253      -6.2483      1.00000
    254      -6.1603      1.00000
    255      -6.1067      1.00000
    256      -6.1012      1.00000
    257      -6.0412      1.00000
    258      -5.9869      1.00000
    259      -5.9854      1.00000
    260      -5.9502      1.00000
    261      -5.9323      1.00000
    262      -5.8808      1.00000
    263      -5.8647      1.00000
    264      -5.8141      1.00000
    265      -5.8072      1.00000
    266      -5.7609      1.00000
    267      -5.7047      1.00000
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    269      -5.6442      1.00000
    270      -5.5978      1.00000
    271      -5.5852      1.00000
    272      -5.5020      1.00000
    273      -5.4805      1.00000
    274      -5.4514      1.00000
    275      -5.4402      1.00000
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    278      -5.3592      1.00000
    279      -5.3290      1.00000
    280      -5.3203      1.00000
    281      -5.2665      1.00000
    282      -5.2609      1.00000
    283      -5.2436      1.00000
    284      -5.2131      1.00000
    285      -5.1638      1.00000
    286      -5.1515      1.00000
    287      -5.1267      1.00000
    288      -5.1057      1.00000
    289      -5.0865      1.00000
    290      -5.0552      1.00000
    291      -5.0152      1.00000
    292      -4.9682      1.00000
    293      -4.9558      1.00000
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    295      -4.8913      1.00000
    296      -4.8652      1.00000
    297      -4.8557      1.00000
    298      -4.8279      1.00000
    299      -4.8178      1.00000
    300      -4.8107      1.00000
    301      -4.7821      1.00000
    302      -4.7668      1.00000
    303      -4.7529      1.00000
    304      -4.7097      1.00000
    305      -4.6822      1.00000
    306      -4.6617      1.00000
    307      -4.6414      1.00000
    308      -4.6109      1.00000
    309      -4.5900      1.00000
    310      -4.5635      1.00000
    311      -4.5426      1.00000
    312      -4.4900      1.00000
    313      -4.4492      1.00000
    314      -4.4196      1.00000
    315      -4.3946      1.00000
    316      -4.3552      1.00000
    317      -4.3347      1.00000
    318      -4.3186      1.00000
    319      -4.2788      1.00000
    320      -4.2681      1.00000
    321      -4.2296      1.00000
    322      -4.2194      1.00000
    323      -4.2159      1.00000
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    325      -4.1458      1.00000
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    327      -4.1186      1.00000
    328      -4.0446      1.00000
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    336      -3.8301      1.00000
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    340      -3.6694      1.00000
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    345      -3.4993      1.00000
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    382      -1.6622      1.00000
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    386      -0.9895      1.00000
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    389       3.2982      0.00000
    390       3.9068      0.00000
    391       4.2730      0.00000
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    395       4.9910      0.00000
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    443       7.4276      0.00000
    444       7.4541      0.00000
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    447       7.5948      0.00000
    448       7.5982      0.00000
    449       7.6263      0.00000
    450       7.6456      0.00000
    451       7.6504      0.00000
    452       7.6966      0.00000
    453       7.7073      0.00000
    454       7.7632      0.00000
    455       7.7813      0.00000
    456       7.8057      0.00000
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    458       7.8639      0.00000
    459       7.9028      0.00000
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    462       8.0039      0.00000
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    471       8.2536      0.00000
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    476       8.3501      0.00000
    477       8.3981      0.00000
    478       8.4330      0.00000
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    480       8.4868      0.00000
    481       8.5200      0.00000
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    520       9.7779      0.00000
 Fermi energy:        -0.7606145413

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7386      1.00000
      2    -140.5117      1.00000
      3    -139.9849      1.00000
      4    -138.6759      1.00000
      5    -138.6497      1.00000
      6    -137.8194      1.00000
      7    -136.6839      1.00000
      8    -136.0889      1.00000
      9    -117.0750      1.00000
     10    -107.2767      1.00000
     11    -106.8807      1.00000
     12    -106.7360      1.00000
     13    -106.3814      1.00000
     14    -106.3518      1.00000
     15    -106.2774      1.00000
     16    -106.2544      1.00000
     17    -106.1982      1.00000
     18    -106.0759      1.00000
     19    -105.7602      1.00000
     20    -105.2053      1.00000
     21    -104.9558      1.00000
     22    -104.7992      1.00000
     23    -104.6574      1.00000
     24     -95.0300      1.00000
     25     -94.9641      1.00000
     26     -94.8542      1.00000
     27     -94.7352      1.00000
     28     -94.7306      1.00000
     29     -94.7268      1.00000
     30     -94.2286      1.00000
     31     -94.1937      1.00000
     32     -94.1802      1.00000
     33     -92.9528      1.00000
     34     -92.9323      1.00000
     35     -92.8855      1.00000
     36     -92.8474      1.00000
     37     -92.8260      1.00000
     38     -92.8177      1.00000
     39     -92.1136      1.00000
     40     -91.9973      1.00000
     41     -91.9900      1.00000
     42     -90.9106      1.00000
     43     -90.9009      1.00000
     44     -90.8876      1.00000
     45     -90.3104      1.00000
     46     -90.3016      1.00000
     47     -90.2941      1.00000
     48     -73.0198      1.00000
     49     -72.9727      1.00000
     50     -72.9092      1.00000
     51     -67.0767      1.00000
     52     -66.9857      1.00000
     53     -66.9513      1.00000
     54     -66.6314      1.00000
     55     -66.6135      1.00000
     56     -66.5851      1.00000
     57     -66.4928      1.00000
     58     -66.4610      1.00000
     59     -66.4424      1.00000
     60     -66.1669      1.00000
     61     -66.1164      1.00000
     62     -66.0984      1.00000
     63     -66.0868      1.00000
     64     -66.0597      1.00000
     65     -66.0558      1.00000
     66     -66.0449      1.00000
     67     -66.0344      1.00000
     68     -66.0087      1.00000
     69     -65.9827      1.00000
     70     -65.9461      1.00000
     71     -65.9446      1.00000
     72     -65.9358      1.00000
     73     -65.9314      1.00000
     74     -65.9004      1.00000
     75     -65.8391      1.00000
     76     -65.8129      1.00000
     77     -65.7633      1.00000
     78     -65.5082      1.00000
     79     -65.4847      1.00000
     80     -65.4735      1.00000
     81     -64.9868      1.00000
     82     -64.9335      1.00000
     83     -64.8766      1.00000
     84     -64.7317      1.00000
     85     -64.6896      1.00000
     86     -64.6319      1.00000
     87     -64.5585      1.00000
     88     -64.5366      1.00000
     89     -64.4862      1.00000
     90     -64.4305      1.00000
     91     -64.3897      1.00000
     92     -64.3379      1.00000
     93     -26.3147      1.00000
     94     -25.9922      1.00000
     95     -25.2162      1.00000
     96     -24.9748      1.00000
     97     -24.9576      1.00000
     98     -24.6886      1.00000
     99     -24.6532      1.00000
    100     -24.4660      1.00000
    101     -24.3538      1.00000
    102     -24.2664      1.00000
    103     -23.9008      1.00000
    104     -23.8109      1.00000
    105     -23.7575      1.00000
    106     -23.7025      1.00000
    107     -23.5511      1.00000
    108     -23.5163      1.00000
    109     -23.3974      1.00000
    110     -23.3769      1.00000
    111     -23.3343      1.00000
    112     -23.1172      1.00000
    113     -23.0916      1.00000
    114     -22.9891      1.00000
    115     -22.9104      1.00000
    116     -22.7077      1.00000
    117     -22.6796      1.00000
    118     -22.5603      1.00000
    119     -22.5129      1.00000
    120     -22.3783      1.00000
    121     -22.3376      1.00000
    122     -22.3088      1.00000
    123     -22.3016      1.00000
    124     -22.2224      1.00000
    125     -22.0558      1.00000
    126     -22.0515      1.00000
    127     -22.0403      1.00000
    128     -22.0007      1.00000
    129     -21.9218      1.00000
    130     -21.8832      1.00000
    131     -21.8222      1.00000
    132     -21.7678      1.00000
    133     -21.7333      1.00000
    134     -21.6728      1.00000
    135     -21.5915      1.00000
    136     -21.5379      1.00000
    137     -21.5108      1.00000
    138     -21.4938      1.00000
    139     -21.4702      1.00000
    140     -21.3900      1.00000
    141     -21.3117      1.00000
    142     -21.2012      1.00000
    143     -21.1850      1.00000
    144     -21.1434      1.00000
    145     -21.0782      1.00000
    146     -21.0265      1.00000
    147     -21.0034      1.00000
    148     -20.8598      1.00000
    149     -20.8272      1.00000
    150     -20.7550      1.00000
    151     -20.5984      1.00000
    152     -20.5734      1.00000
    153     -20.4166      1.00000
    154     -20.2786      1.00000
    155     -20.2694      1.00000
    156     -19.8184      1.00000
    157     -19.6768      1.00000
    158     -19.5091      1.00000
    159     -19.2583      1.00000
    160     -18.9998      1.00000
    161     -18.8344      1.00000
    162     -18.5435      1.00000
    163     -18.4779      1.00000
    164     -18.3402      1.00000
    165     -14.4958      1.00000
    166     -13.6620      1.00000
    167     -13.2460      1.00000
    168     -12.9424      1.00000
    169     -12.3025      1.00000
    170     -12.2659      1.00000
    171     -12.1735      1.00000
    172     -12.0760      1.00000
    173     -11.8448      1.00000
    174     -11.6450      1.00000
    175     -11.4905      1.00000
    176     -11.3501      1.00000
    177     -11.2320      1.00000
    178     -11.0991      1.00000
    179     -10.9388      1.00000
    180     -10.8240      1.00000
    181     -10.6126      1.00000
    182     -10.5638      1.00000
    183     -10.4879      1.00000
    184     -10.3668      1.00000
    185     -10.2877      1.00000
    186     -10.1888      1.00000
    187     -10.0895      1.00000
    188     -10.0230      1.00000
    189      -9.9391      1.00000
    190      -9.8230      1.00000
    191      -9.7342      1.00000
    192      -9.6534      1.00000
    193      -9.5788      1.00000
    194      -9.4726      1.00000
    195      -9.4345      1.00000
    196      -9.3269      1.00000
    197      -9.2210      1.00000
    198      -9.2026      1.00000
    199      -9.1388      1.00000
    200      -9.1126      1.00000
    201      -9.0413      1.00000
    202      -8.9107      1.00000
    203      -8.7656      1.00000
    204      -8.6597      1.00000
    205      -8.6395      1.00000
    206      -8.5690      1.00000
    207      -8.4904      1.00000
    208      -8.4608      1.00000
    209      -8.3923      1.00000
    210      -8.3736      1.00000
    211      -8.3179      1.00000
    212      -8.2701      1.00000
    213      -8.2578      1.00000
    214      -8.2026      1.00000
    215      -8.1487      1.00000
    216      -8.0909      1.00000
    217      -8.0250      1.00000
    218      -7.9993      1.00000
    219      -7.9298      1.00000
    220      -7.9158      1.00000
    221      -7.8907      1.00000
    222      -7.8179      1.00000
    223      -7.6615      1.00000
    224      -7.6131      1.00000
    225      -7.5502      1.00000
    226      -7.5070      1.00000
    227      -7.3982      1.00000
    228      -7.2980      1.00000
    229      -7.2690      1.00000
    230      -7.1865      1.00000
    231      -7.1606      1.00000
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    233      -7.1006      1.00000
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    235      -6.9803      1.00000
    236      -6.9278      1.00000
    237      -6.9197      1.00000
    238      -6.8314      1.00000
    239      -6.7769      1.00000
    240      -6.6916      1.00000
    241      -6.6845      1.00000
    242      -6.6288      1.00000
    243      -6.5826      1.00000
    244      -6.5513      1.00000
    245      -6.5150      1.00000
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    248      -6.4392      1.00000
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    250      -6.3322      1.00000
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    253      -6.1592      1.00000
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    255      -6.1022      1.00000
    256      -6.0404      1.00000
    257      -5.9880      1.00000
    258      -5.9794      1.00000
    259      -5.9584      1.00000
    260      -5.9239      1.00000
    261      -5.9019      1.00000
    262      -5.8799      1.00000
    263      -5.8122      1.00000
    264      -5.7995      1.00000
    265      -5.7893      1.00000
    266      -5.7328      1.00000
    267      -5.6834      1.00000
    268      -5.6704      1.00000
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    274      -5.4445      1.00000
    275      -5.4334      1.00000
    276      -5.4097      1.00000
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    278      -5.3503      1.00000
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    280      -5.3020      1.00000
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    290      -5.0470      1.00000
    291      -4.9864      1.00000
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    296      -4.8532      1.00000
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    299      -4.8055      1.00000
    300      -4.7887      1.00000
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    514       9.5485      0.00000
    515       9.5786      0.00000
    516       9.6310      0.00000
    517       9.6891      0.00000
    518       9.7029      0.00000
    519       9.7217      0.00000
    520       9.7798      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
-79.600  16.953 -16.827   0.059   0.034   0.009   0.052   0.029
 16.953   3.725  -6.534  -0.006  -0.008   0.006  -0.005  -0.008
-16.827  -6.534  15.601   0.010   0.011  -0.018   0.006   0.008
  0.059  -0.006   0.010 -75.944  -0.525  -0.214 -66.169  -0.439
  0.034  -0.008   0.011  -0.525 -76.346  -0.001  -0.439 -66.506
  0.009   0.006  -0.018  -0.214  -0.001 -76.307  -0.180  -0.001
  0.052  -0.005   0.006 -66.169  -0.439  -0.180 -57.705  -0.368
  0.029  -0.008   0.008  -0.439 -66.506  -0.001  -0.368 -57.986
  0.011   0.006  -0.021  -0.180  -0.001 -66.477  -0.151  -0.000
  0.022  -0.011   0.013   6.809  -0.299  -0.115   3.513  -0.271
  0.023  -0.000   0.012  -0.299   6.572   0.000  -0.271   3.297
 -0.002  -0.002  -0.029  -0.115   0.000   6.625  -0.104   0.002
 -0.229   0.050  -0.045   0.024   0.005   0.046   0.021   0.002
 -0.558   0.129  -0.128   0.018   0.039   0.005   0.014   0.036
 -0.135   0.037  -0.047  -0.030   0.022  -0.017  -0.026   0.022
 -0.002   0.000  -0.013   0.005   0.017   0.037   0.002   0.015
 -0.194   0.039  -0.022  -0.045   0.010   0.022  -0.040   0.007
  0.225  -0.029  -0.016  -0.025  -0.015  -0.037  -0.022  -0.011
  0.563  -0.077  -0.056  -0.019  -0.018  -0.015  -0.016  -0.017
  0.141  -0.024  -0.012   0.027  -0.001  -0.007   0.023  -0.003
 -0.006  -0.003   0.024  -0.015  -0.019  -0.052  -0.011  -0.016
  0.191  -0.020  -0.023   0.028  -0.017   0.019   0.025  -0.013
 -0.204  -0.009  -0.041   0.013   0.022   0.023   0.013   0.021
 -0.523  -0.026  -0.087   0.019  -0.006   0.022   0.018  -0.009
 -0.138  -0.006  -0.018  -0.021  -0.017   0.030  -0.018  -0.017
  0.011   0.010  -0.005   0.022   0.010   0.058   0.021   0.010
 -0.172  -0.013  -0.036  -0.008   0.020  -0.055  -0.003   0.018
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.005   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.019  -0.030  -0.016  -0.017  -0.029
  0.012   0.000  -0.039   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.034  -0.016  -0.024   0.008  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.006   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.022   0.012   0.013
  0.004   0.004  -0.001   0.040  -0.052   0.024   0.032  -0.044
  0.007   0.011  -0.009   0.065   0.199   0.089   0.056   0.166
 -0.004  -0.006   0.010   0.148   0.287   0.076   0.122   0.235
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.062   0.003
  0.014   0.013  -0.003   0.076   0.130  -0.015   0.066   0.111
 -0.002   0.008  -0.004  -0.216  -0.011  -0.149  -0.176  -0.012
 -0.013  -0.018  -0.002  -0.105  -0.087   0.151  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.502  16.708 -16.653   0.063   0.014   0.068   0.055   0.013
 16.708   3.725  -6.593  -0.007   0.001  -0.020  -0.005   0.001
-16.653  -6.593  15.518   0.015   0.001   0.025   0.009  -0.002
  0.063  -0.007   0.015 -75.297   0.034   0.011 -65.620   0.037
  0.014   0.001   0.001   0.034 -75.252   0.011   0.037 -65.573
  0.068  -0.020   0.025   0.011   0.011 -75.322   0.012   0.006
  0.055  -0.005   0.009 -65.620   0.037   0.012 -57.239   0.037
  0.013   0.001  -0.002   0.037 -65.573   0.006   0.037 -57.194
  0.059  -0.019   0.015   0.012   0.006 -65.630   0.012   0.003
  0.026  -0.012   0.005   7.275  -0.066  -0.026   3.916  -0.072
  0.001  -0.005  -0.003  -0.066   7.217   0.028  -0.072   3.850
  0.069   0.011  -0.023  -0.026   0.028   7.162  -0.028   0.032
  0.021   0.008  -0.005   0.036  -0.017   0.039   0.029  -0.015
  0.062   0.020  -0.016   0.011   0.058  -0.017   0.009   0.051
  0.043  -0.003   0.002  -0.017   0.043  -0.052  -0.015   0.037
  0.010  -0.017   0.015  -0.017   0.037  -0.026  -0.015   0.029
 -0.003   0.026  -0.026  -0.048  -0.018   0.091  -0.043  -0.014
  0.015  -0.010  -0.073  -0.042   0.011  -0.028  -0.038   0.010
  0.038  -0.029  -0.207  -0.010  -0.039   0.011  -0.008  -0.034
 -0.017  -0.005  -0.050   0.012  -0.025   0.039   0.010  -0.022
 -0.032   0.008   0.039   0.011  -0.046   0.025   0.010  -0.040
  0.050  -0.018  -0.086   0.031   0.017  -0.071   0.028   0.014
 -0.045  -0.014   0.041   0.040  -0.010   0.013   0.039  -0.008
 -0.115  -0.036   0.103   0.007   0.021  -0.010   0.007   0.015
 -0.003  -0.003   0.027  -0.002   0.011  -0.028  -0.001   0.007
  0.046   0.020  -0.007  -0.010   0.045  -0.026  -0.008   0.045
 -0.089  -0.030   0.039  -0.012  -0.016   0.054  -0.007  -0.016
 -0.002  -0.000   0.005  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.027   0.024   0.056
  0.003  -0.001  -0.009   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.016   0.020  -0.021   0.063   0.021  -0.019
 -0.009   0.002   0.024   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.003  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.003   0.011  -0.129  -0.241   0.138  -0.111  -0.218
 -0.007   0.001  -0.006  -0.200  -0.171  -0.183  -0.179  -0.156
 -0.019   0.001  -0.006  -0.109   0.083  -0.200  -0.095   0.075
  0.016   0.004   0.008  -0.183  -0.227   0.065  -0.165  -0.199
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.963   0.003   0.003  -0.056  -0.143  -0.005   0.062   0.150   0.001  -0.002  -0.003  -0.059  -0.165  -0.032   0.073
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.000
  0.002   0.003  -0.001   3.305   0.949   0.261  -1.396  -1.015  -0.279   0.039   0.025   0.007  -0.057  -0.042   0.015  -0.035
 -0.001  -0.056  -0.000   0.949   4.101  -0.069  -1.016  -2.246   0.073   0.025   0.061  -0.002  -0.079   0.017   0.049  -0.111
  0.003  -0.143  -0.001   0.261  -0.069   3.769  -0.278   0.074  -1.887   0.007  -0.002   0.052   0.048   0.093   0.001   0.030
 -0.002  -0.005   0.001  -1.396  -1.016  -0.278   1.495   1.086   0.296  -0.038  -0.027  -0.007   0.062   0.046  -0.016   0.039
  0.001   0.062   0.000  -1.015  -2.246   0.074   1.086   2.402  -0.079  -0.027  -0.062   0.002   0.086  -0.020  -0.055   0.120
 -0.003   0.150   0.001  -0.279   0.073  -1.887   0.296  -0.079   2.013  -0.007   0.002  -0.053  -0.052  -0.099   0.001  -0.031
 -0.000   0.001  -0.000   0.039   0.025   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002  -0.000   0.025   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.001  -0.000
 -0.001  -0.059   0.000  -0.057  -0.079   0.048   0.062   0.086  -0.052  -0.002  -0.003   0.001   2.012  -0.068  -0.048  -0.049
 -0.002  -0.165   0.002  -0.042   0.017   0.093   0.046  -0.020  -0.099  -0.001   0.001   0.002  -0.068   1.800  -0.166  -0.181
 -0.001  -0.032   0.001   0.015   0.049   0.001  -0.016  -0.055   0.001   0.001   0.003  -0.001  -0.048  -0.166   1.907  -0.140
  0.000   0.073   0.000  -0.035  -0.111   0.030   0.039   0.120  -0.031  -0.002  -0.003  -0.000  -0.049  -0.181  -0.140   1.870
 -0.001  -0.115   0.000  -0.085   0.022   0.055   0.093  -0.023  -0.062  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.028   0.000   0.051   0.061   0.011  -0.055  -0.066  -0.012   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.100   0.000  -0.002  -0.058   0.053   0.003   0.063  -0.058   0.000  -0.002   0.002   0.010  -0.024   0.017   0.017
 -0.000   0.034   0.000  -0.032  -0.092   0.072   0.035   0.100  -0.078  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.011  -0.000   0.055   0.053   0.089  -0.060  -0.058  -0.096   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.018   0.048  -0.119  -0.020  -0.053   0.130   0.001   0.001  -0.003  -0.006  -0.014  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.007   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.004   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.001  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.017   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.007  -0.025  -0.000  -0.006   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.022  -0.038  -0.047   0.023   0.031   0.039  -0.001  -0.001  -0.001  -0.000  -0.005  -0.003  -0.005
 -0.001   0.021   0.000  -0.070  -0.125  -0.006   0.067   0.115   0.005  -0.002  -0.003  -0.000   0.003   0.006   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.006  -0.021  -0.006   0.003   0.017   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.015   0.001   0.011   0.013  -0.002  -0.000  -0.000   0.000  -0.001  -0.002  -0.003   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.043  -0.045  -0.035  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.027  -0.044  -0.016  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.020  -0.001   0.003  -0.033   0.090  -0.003   0.037  -0.101   0.000  -0.001   0.003  -0.016  -0.066  -0.056  -0.069
  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   0.003   0.000   0.011  -0.004   0.023  -0.003   0.010  -0.023   0.002   0.001   0.001   0.005  -0.018  -0.009  -0.026
 -0.001  -0.033   0.000  -0.004   0.043  -0.071   0.010  -0.034   0.079   0.001   0.003  -0.002   0.011   0.074   0.059   0.074
  0.002   0.090   0.000   0.023  -0.071   0.180  -0.023   0.079  -0.188   0.001  -0.002   0.007  -0.050  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.003   0.010  -0.023  -0.007  -0.017   0.023  -0.000  -0.000  -0.001  -0.006   0.020   0.010   0.029
  0.001   0.037  -0.000   0.010  -0.034   0.079  -0.017   0.023  -0.088  -0.000  -0.002   0.003  -0.012  -0.080  -0.063  -0.081
 -0.003  -0.101   0.000  -0.023   0.079  -0.188   0.023  -0.088   0.196  -0.001   0.003  -0.007   0.054   0.192   0.157   0.187
  0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.002
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.005   0.011  -0.050  -0.006  -0.012   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.066   0.001  -0.018   0.074  -0.177   0.020  -0.080   0.192  -0.001   0.003  -0.006   0.058   0.208   0.156   0.182
 -0.000  -0.056   0.000  -0.009   0.059  -0.144   0.010  -0.063   0.157  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.026   0.074  -0.172   0.029  -0.081   0.187  -0.001   0.002  -0.006   0.050   0.182   0.139   0.164
  0.000   0.072  -0.000   0.020  -0.073   0.175  -0.022   0.079  -0.190   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.011  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.003   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.029
 -0.000  -0.009   0.000  -0.002   0.009  -0.023   0.003  -0.009   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.001   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000   0.000  -0.002  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0085: real time      0.0086
    FORNL :  cpu time      0.2969: real time      0.2976
    STRESS:  cpu time      3.0688: real time      3.0774
    FORCOR:  cpu time      0.4222: real time      0.4233
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1009.33347  1009.33347  1009.33347
  Ewald     162.78999 -1267.24185 -4587.79930 -1691.56194   -84.87476 -3637.75455
  Hartree 23053.19194 21969.74584 18954.71608 -1602.72142  -227.27343 -3321.87703
  E(xc)   -4576.31095 -4575.52709 -4574.94267     0.06134    -0.30048    -0.22692
  Local  -38611.70389-36123.73825-29773.06963  3302.60333   332.78296  6952.03809
  n-local   469.53714   447.35853   442.57065    -1.53508     7.35055     0.44057
  augment  3751.72030  3758.85341  3754.49235    -2.33330    -7.63882     0.54186
  Kinetic 14741.27183 14781.05575 14774.52397    -4.49578   -20.06048     6.87150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17017    -0.16019    -0.17507     0.01714    -0.01446     0.03351
  in kB      -0.12022    -0.11317    -0.12368     0.01211    -0.01022     0.02367
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.87
      direct lattice vectors                 reciprocal lattice vectors
    13.934898621  0.059074570  0.103529278     0.071588050  0.042101542 -0.000573203
    -6.910774270 11.750359337 -0.035953372    -0.000359593  0.084892171 -0.000039410
     0.106592648  0.006865802 13.816786959    -0.000537345 -0.000094565  0.072379919

  length of vectors
    13.935408415 13.631985850 13.817199825     0.083052497  0.084892942  0.072381976


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.461E+02 -.964E+01   0.207E+03 0.483E+02 0.102E+02   -.870E+01 -.214E+01 -.524E+00
   0.211E+03 -.386E+02 0.295E+03   -.210E+03 0.436E+02 -.288E+03   -.174E+01 -.503E+01 -.634E+01
   -.249E+02 -.315E+03 -.224E+03   0.263E+02 0.324E+03 0.230E+03   -.136E+01 -.867E+01 -.675E+01
   -.563E+03 0.386E+02 0.493E+03   0.579E+03 -.414E+02 -.511E+03   -.164E+02 0.279E+01 0.177E+02
   0.152E+03 0.245E+03 -.189E+03   -.152E+03 -.245E+03 0.189E+03   -.434E+00 0.419E-01 0.879E+00
   -.912E+01 -.305E+03 -.256E+03   0.625E+01 0.304E+03 0.257E+03   0.286E+01 0.666E+00 -.115E+01
   0.262E+03 0.838E+02 -.157E+03   -.253E+03 -.930E+02 0.154E+03   -.896E+01 0.919E+01 0.358E+01
   0.667E+02 0.246E+03 0.423E+03   -.762E+02 -.241E+03 -.416E+03   0.951E+01 -.564E+01 -.675E+01
   -.406E+02 0.346E+03 0.258E+03   0.403E+02 -.346E+03 -.256E+03   0.298E+00 -.748E+00 -.179E+01
   -.213E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.420E+00 0.842E+01 0.175E+01
   -.337E+02 0.298E+03 0.256E+03   0.421E+02 -.302E+03 -.252E+03   -.839E+01 0.406E+01 -.322E+01
   -.295E+03 0.431E+02 -.275E+03   0.293E+03 -.465E+02 0.267E+03   0.120E+01 0.343E+01 0.793E+01
   -.453E+02 -.262E+03 -.162E+03   0.415E+02 0.259E+03 0.165E+03   0.385E+01 0.369E+01 -.351E+01
   -.174E+02 0.208E+03 0.216E+03   0.139E+02 -.208E+03 -.214E+03   0.352E+01 -.168E+00 -.156E+01
   -.177E+03 -.283E+03 0.217E+03   0.177E+03 0.279E+03 -.220E+03   -.337E+00 0.346E+01 0.301E+01
   0.564E+02 0.225E+03 0.334E+03   -.550E+02 -.229E+03 -.333E+03   -.139E+01 0.348E+01 -.321E+00
   -.220E+03 0.119E+03 -.222E+03   0.218E+03 -.119E+03 0.228E+03   0.128E+01 -.711E+00 -.603E+01
   -.143E+03 -.711E+02 -.278E+03   0.144E+03 0.704E+02 0.273E+03   -.588E+00 0.645E+00 0.471E+01
   0.357E+03 -.490E+02 0.222E+03   -.360E+03 0.530E+02 -.211E+03   0.253E+01 -.405E+01 -.111E+02
   0.196E+03 -.783E+01 0.161E+03   -.196E+03 0.128E+02 -.165E+03   -.776E+00 -.498E+01 0.324E+01
   0.310E+02 -.295E+03 -.218E+03   -.421E+02 0.295E+03 0.223E+03   0.111E+02 0.424E-01 -.512E+01
   0.196E+03 0.182E+03 -.166E+03   -.199E+03 -.174E+03 0.170E+03   0.237E+01 -.822E+01 -.350E+01
   0.471E-01 -.267E+03 -.292E+03   0.531E+00 0.266E+03 0.289E+03   -.569E+00 0.116E+01 0.346E+01
   0.131E+03 0.166E+02 -.756E+02   -.130E+03 -.117E+02 0.751E+02   -.131E+00 -.517E+01 0.568E+00
   0.111E+03 0.520E+02 -.107E+03   -.110E+03 -.554E+02 0.104E+03   -.121E+01 0.360E+01 0.310E+01
   -.120E+03 -.820E+02 -.103E+03   0.120E+03 0.884E+02 0.104E+03   -.709E+00 -.673E+01 -.120E+01
   0.868E+02 -.860E+02 0.105E+03   -.877E+02 0.858E+02 -.102E+03   0.938E+00 0.286E+00 -.310E+01
   0.882E+02 -.745E+02 0.120E+03   -.876E+02 0.755E+02 -.125E+03   -.605E+00 -.106E+01 0.511E+01
   -.631E+02 0.764E+02 -.161E+03   0.647E+02 -.755E+02 0.160E+03   -.167E+01 -.985E+00 0.154E+01
   -.103E+03 0.720E+02 -.111E+03   0.104E+03 -.698E+02 0.110E+03   -.170E+00 -.238E+01 0.111E+01
   -.656E+02 0.888E+02 -.110E+03   0.655E+02 -.897E+02 0.108E+03   0.145E+00 0.982E+00 0.211E+01
   0.119E+03 0.201E+03 0.742E+02   -.121E+03 -.196E+03 -.766E+02   0.155E+01 -.510E+01 0.259E+01
   -.109E+02 -.561E+02 -.237E+02   0.642E+01 0.557E+02 0.287E+02   0.463E+01 0.397E+00 -.521E+01
   -.149E+03 -.325E+02 0.800E+02   0.154E+03 0.305E+02 -.792E+02   -.519E+01 0.204E+01 -.823E+00
   -.113E+03 -.486E+02 0.910E+02   0.114E+03 0.500E+02 -.916E+02   -.721E+00 -.150E+01 0.594E+00
   0.571E+02 -.809E+02 0.117E+03   -.564E+02 0.755E+02 -.122E+03   -.675E+00 0.571E+01 0.573E+01
   0.947E+02 0.453E+02 -.213E+02   -.926E+02 -.461E+02 0.251E+02   -.213E+01 0.739E+00 -.395E+01
   -.103E+03 0.191E+03 -.119E+03   0.137E+03 -.192E+03 0.121E+03   -.344E+02 0.107E+01 -.210E+01
   -.176E+03 0.210E+03 -.115E+03   0.193E+03 -.226E+03 0.112E+03   -.164E+02 0.166E+02 0.316E+01
   0.779E+02 -.133E+03 -.292E+03   -.581E+02 0.141E+03 0.317E+03   -.199E+02 -.758E+01 -.251E+02
   -.826E+02 -.152E+03 0.327E+03   0.104E+03 0.146E+03 -.349E+03   -.211E+02 0.604E+01 0.226E+02
   0.261E+03 0.266E+02 0.509E+03   -.256E+03 0.216E+00 -.546E+03   -.538E+01 -.269E+02 0.375E+02
   0.563E+02 -.146E+03 -.383E+03   -.358E+02 0.154E+03 0.411E+03   -.205E+02 -.824E+01 -.285E+02
   -.136E+03 -.109E+03 0.307E+03   0.166E+03 0.896E+02 -.322E+03   -.295E+02 0.195E+02 0.148E+02
   -.130E+03 -.230E+03 -.254E+03   0.143E+03 0.247E+03 0.262E+03   -.132E+02 -.172E+02 -.858E+01
   0.167E+03 -.203E+03 0.140E+03   -.184E+03 0.219E+03 -.139E+03   0.171E+02 -.161E+02 -.911E+00
   0.148E+03 -.231E+03 0.573E+02   -.159E+03 0.249E+03 -.476E+02   0.115E+02 -.181E+02 -.975E+01
   -.243E+03 -.426E+02 -.206E+03   0.250E+03 0.322E+02 0.215E+03   -.770E+01 0.105E+02 -.915E+01
   -.609E+02 -.154E+03 0.350E+03   0.828E+02 0.144E+03 -.374E+03   -.219E+02 0.970E+01 0.241E+02
   0.113E+03 0.104E+03 -.389E+03   -.128E+03 -.899E+02 0.419E+03   0.149E+02 -.139E+02 -.301E+02
   0.393E+02 0.125E+03 0.184E+03   -.693E+02 -.137E+03 -.199E+03   0.302E+02 0.121E+02 0.147E+02
   0.751E+02 0.136E+03 -.379E+03   -.972E+02 -.129E+03 0.406E+03   0.223E+02 -.632E+01 -.272E+02
   -.196E+03 0.179E+03 0.316E+03   0.192E+03 -.195E+03 -.339E+03   0.385E+01 0.159E+02 0.234E+02
   0.886E+02 0.137E+03 -.299E+03   -.111E+03 -.129E+03 0.317E+03   0.228E+02 -.884E+01 -.186E+02
   -.579E+02 0.172E+03 0.334E+03   0.381E+02 -.184E+03 -.359E+03   0.199E+02 0.127E+02 0.251E+02
   0.358E+02 -.264E+03 0.367E+02   -.491E+02 0.273E+03 -.354E+02   0.133E+02 -.834E+01 -.124E+01
   -.944E+02 -.197E+03 -.165E+03   0.936E+02 0.203E+03 0.177E+03   0.815E+00 -.609E+01 -.125E+02
   0.419E+03 -.521E+02 0.203E+03   -.449E+03 0.379E+02 -.213E+03   0.307E+02 0.142E+02 0.999E+01
   -.111E+03 0.367E+03 -.471E+02   0.137E+03 -.386E+03 0.624E+02   -.258E+02 0.190E+02 -.154E+02
   -.465E+03 -.261E+03 -.112E+03   0.462E+03 0.293E+03 0.139E+03   0.305E+01 -.326E+02 -.271E+02
   0.351E+03 0.761E+02 0.143E+03   -.375E+03 -.103E+03 -.148E+03   0.243E+02 0.271E+02 0.543E+01
   -.190E+03 0.311E+03 0.831E+02   0.224E+03 -.325E+03 -.856E+02   -.339E+02 0.134E+02 0.256E+01
   0.418E+03 0.395E+02 -.131E+03   -.440E+03 -.417E+02 0.144E+03   0.225E+02 0.225E+01 -.130E+02
   0.596E+01 0.374E+03 -.125E+03   0.107E+02 -.389E+03 0.150E+03   -.167E+02 0.150E+02 -.255E+02
   0.758E+02 -.363E+03 0.485E+02   -.986E+02 0.378E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.888E+02 -.124E+02   0.422E+03 -.739E+02 -.135E+01   -.259E+02 -.150E+02 0.137E+02
   0.143E+03 -.336E+03 -.307E+00   -.174E+03 0.350E+03 -.848E+01   0.310E+02 -.146E+02 0.881E+01
   0.760E+02 -.376E+03 0.102E+03   -.102E+03 0.393E+03 -.123E+03   0.257E+02 -.175E+02 0.218E+02
   -.317E+03 -.902E+02 -.210E+03   0.336E+03 0.121E+03 0.219E+03   -.189E+02 -.309E+02 -.984E+01
   -.219E+03 -.128E+03 -.161E+03   0.232E+03 0.150E+03 0.156E+03   -.123E+02 -.223E+02 0.427E+01
   0.284E+03 0.397E+03 -.192E+03   -.288E+03 -.432E+03 0.203E+03   0.353E+01 0.350E+02 -.113E+02
   0.620E+02 0.215E+03 0.112E+03   -.606E+02 -.221E+03 -.119E+03   -.135E+01 0.562E+01 0.773E+01
   0.623E+02 0.115E+03 0.237E+03   -.819E+02 -.104E+03 -.241E+03   0.196E+02 -.116E+02 0.369E+01
   -.978E+02 -.229E+03 -.429E+03   0.107E+03 0.237E+03 0.453E+03   -.956E+01 -.774E+01 -.241E+02
   -.553E+02 -.344E+03 -.326E+03   0.579E+02 0.359E+03 0.340E+03   -.257E+01 -.151E+02 -.135E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.852E+01 0.297E+03 0.277E+03   -.316E+02 -.316E+03 -.297E+03   0.232E+02 0.196E+02 0.198E+02
   0.941E+01 0.843E+02 0.127E+03   -.135E+00 -.124E+03 -.129E+03   -.930E+01 0.400E+02 0.215E+01
   0.238E+02 0.222E+03 -.394E+03   -.317E+02 -.221E+03 0.427E+03   0.802E+01 -.168E+01 -.324E+02
   0.466E+02 0.320E+03 0.384E+03   -.502E+02 -.333E+03 -.402E+03   0.360E+01 0.132E+02 0.180E+02
   0.235E+03 -.595E+01 -.255E+03   -.242E+03 -.165E+02 0.284E+03   0.669E+01 0.225E+02 -.288E+02
   -.165E+03 -.121E+03 0.314E+03   0.187E+03 0.994E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.384E+03   0.170E+03 0.162E+03 -.415E+03   -.207E+02 0.893E+01 0.308E+02
   -.149E+02 -.906E+02 -.401E+03   0.367E+02 0.875E+02 0.428E+03   -.218E+02 0.313E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.948E+01 0.113E+02 0.257E+02
   0.209E+03 -.174E+02 0.297E+03   -.206E+03 0.391E+02 -.314E+03   -.394E+01 -.218E+02 0.166E+02
   -.129E+03 0.317E+02 -.403E+03   0.124E+03 -.514E+02 0.426E+03   0.542E+01 0.197E+02 -.235E+02
   0.225E+03 -.410E+02 0.248E+03   -.223E+03 0.689E+02 -.253E+03   -.159E+01 -.280E+02 0.538E+01
   0.197E+03 0.835E+02 0.296E+03   -.195E+03 -.711E+02 -.308E+03   -.184E+01 -.124E+02 0.124E+02
   -.202E+03 0.398E+02 -.301E+03   0.197E+03 -.658E+02 0.316E+03   0.535E+01 0.260E+02 -.145E+02
   -.288E+03 0.341E+02 -.276E+03   0.292E+03 -.595E+02 0.284E+03   -.444E+01 0.255E+02 -.873E+01
   0.119E+03 -.405E+03 -.163E+02   -.122E+03 0.427E+03 0.199E+02   0.255E+01 -.222E+02 -.363E+01
   0.224E+03 -.440E+03 0.452E+02   -.233E+03 0.463E+03 -.480E+02   0.826E+01 -.235E+02 0.287E+01
   0.103E+03 0.150E+03 -.650E+02   -.101E+03 -.153E+03 0.424E+02   -.198E+01 0.244E+01 0.227E+02
   -.868E+02 -.202E+03 -.197E+03   0.782E+02 0.223E+03 0.171E+03   0.857E+01 -.208E+02 0.260E+02
   0.735E+02 0.783E+02 -.539E+02   -.683E+02 -.675E+02 0.279E+02   -.526E+01 -.109E+02 0.261E+02
   0.296E+03 0.287E+03 0.994E+02   -.313E+03 -.297E+03 -.111E+03   0.170E+02 0.947E+01 0.117E+02
   -.323E+03 -.676E+02 -.356E+02   0.345E+03 0.791E+02 0.126E+02   -.213E+02 -.115E+02 0.231E+02
   -.358E+03 -.128E+03 -.239E+02   0.377E+03 0.144E+03 0.164E+00   -.183E+02 -.159E+02 0.238E+02
   -.163E+02 -.257E+03 -.843E+02   0.156E+02 0.276E+03 0.622E+02   0.710E+00 -.188E+02 0.222E+02
   0.311E+03 0.742E+02 0.328E+02   -.326E+03 -.863E+02 -.659E+01   0.149E+02 0.122E+02 -.263E+02
   -.182E+02 0.234E+03 -.311E+02   0.222E+02 -.228E+03 0.531E+02   -.403E+01 -.622E+01 -.221E+02
   0.305E+03 0.107E+03 0.172E+03   -.322E+03 -.121E+03 -.167E+03   0.170E+02 0.146E+02 -.504E+01
   0.301E+03 0.477E+01 0.445E+02   -.330E+03 -.148E+02 -.479E+02   0.290E+02 0.100E+02 0.341E+01
   -.239E+03 0.453E+03 -.755E+02   0.249E+03 -.476E+03 0.838E+02   -.915E+01 0.234E+02 -.830E+01
   -.637E+02 0.450E+03 0.342E+02   0.676E+02 -.476E+03 -.292E+02   -.390E+01 0.265E+02 -.493E+01
   -.180E+03 -.261E+03 0.966E+01   0.198E+03 0.274E+03 0.185E+02   -.183E+02 -.130E+02 -.282E+02
   -.180E+03 -.241E+03 0.552E+02   0.182E+03 0.255E+03 -.321E+02   -.120E+01 -.137E+02 -.232E+02
   -.438E+02 -.998E+02 0.584E+02   0.391E+02 0.882E+02 -.394E+02   0.465E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.826E+01 0.716E+01 0.425E+02   -.320E-12 -.426E-12 -.767E-12   0.844E+01 -.703E+01 -.423E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05371      7.24573      7.98259         0.028852      0.050530      0.059101
     -1.22620      2.72014     12.19640        -0.000918      0.004358      0.001486
     -1.59108      2.77460      1.44016         0.003317     -0.003074      0.003684
      3.20157     10.20231      5.68463         0.012452      0.015214     -0.004111
      4.01803      3.78642      6.27075         0.006127      0.001543      0.003806
     -1.33926     10.57655     10.71019        -0.006063     -0.001515     -0.015832
      5.22002      9.27787      1.66976         0.005656      0.011625      0.014932
      8.37996      1.35840      2.98947        -0.000257     -0.000164     -0.003065
      8.67116      9.03908     12.59314        -0.003519      0.001249     -0.003297
     -3.77140     11.62724     12.57401        -0.003168     -0.001409     -0.000061
      5.59792      8.99924     12.37468         0.007337     -0.001475     -0.007310
      8.37064      9.19818      1.75739        -0.005822      0.008117      0.016477
      1.44284      2.74827      1.70073        -0.000305     -0.000461      0.003101
     -1.33663      5.10503      7.51447         0.003486     -0.004754     -0.000946
      9.85637      4.08158      3.20869        -0.003264     -0.002147      0.001100
      5.43028      1.41854      2.94926         0.006224      0.005834     -0.000917
      1.68997      5.29451     10.76535        -0.004549      0.007450      0.002957
      8.60604      1.25694      5.88343         0.000818     -0.005131      0.005344
     -1.54389     10.53485      7.69893         0.000846     -0.006017     -0.009435
      5.35272      6.79383      3.36475        -0.001328      0.000473     -0.004978
      1.77228     10.63267     10.85665         0.004426      0.001241     -0.003112
     -2.79336      7.90216     10.64860        -0.003944     -0.001199     -0.000994
      8.62628      6.30174      6.38465         0.007747     -0.001642     -0.001688
     -1.37480      5.22422     10.73702        -0.006898      0.002659      0.003246
      5.66696      1.34193      6.15476         0.003444     -0.008544      0.000811
      5.59705      6.50775      6.54131        -0.007602     -0.010388      0.012537
     -2.92291      7.69989      7.49399         0.000291      0.002119     -0.003378
      3.78714      4.01056      3.18845         0.002803      0.008766     -0.006057
      3.11336      8.00690     10.97484        -0.002766     -0.002279      0.000348
     10.31365      3.84658      6.24230        -0.003176     -0.004610      0.002377
      2.99169      0.08555      1.87355         0.000403     -0.005153     -0.002646
      1.69604      4.99444      7.47961        -0.004706      0.000353     -0.003676
      1.64870     10.37878      7.67373        -0.043638     -0.000548     -0.036093
      1.79890      2.65801     12.28873        -0.005839     -0.007612     -0.006031
      8.33123      6.57392      3.20840        -0.000905      0.001190     -0.004624
     11.13925      0.06990     12.18191         0.012835     -0.012284     -0.002024
     10.83740      0.22545      1.37838         0.000919     -0.000772      0.001306
     12.04484      1.15365      1.44885        -0.003926      0.002454     -0.012414
     -1.42903      8.95448     10.55786         0.001231     -0.002469      0.004377
      0.03619      5.37706     11.29403        -0.007187     -0.004824      0.004248
     -1.88457      6.66649      6.97509         0.002162     -0.010287     -0.000098
      2.21188      6.19154      6.69709        -0.003518     -0.006207     -0.011741
      7.09033      1.48627      6.72017         0.008669     -0.004095      0.003268
      5.18422     10.71381     11.87514        -0.018861      0.008411     -0.010850
      6.71768      9.72824      1.93965         0.007425      0.005950      0.022771
     -5.13566     10.60426     12.58221         0.002344      0.003657     -0.001277
      8.61303      2.88523      3.39497         0.002981     -0.002281      0.005178
      4.97613      5.03993      6.57264         0.012517     -0.008549      0.007569
      4.75553      3.01444      2.57579         0.005605     -0.004396     -0.005340
      2.36565      9.17657     11.64009        -0.007225      0.021104     -0.010655
      0.21081     10.16744      7.36548         0.044564      0.005739     -0.009012
      9.28689      4.76264      6.91433         0.000358     -0.000563      0.003320
      0.30748      2.39989     11.79035        -0.001105      0.001365     -0.007826
      1.97469      1.18771      2.23140        -0.002425      0.005884      0.001744
      6.89882      6.36812      2.68387        -0.002807      0.001632     -0.006263
     11.08811      3.48363      2.19761        -0.002542     -0.004846     -0.002757
     -2.35883     11.15410     11.78081        -0.008004      0.004976     -0.008949
     -1.89320      3.81144     11.20046        -0.007301     -0.006546      0.001247
     11.61978      3.86212      7.03010        -0.004927     -0.008369      0.000337
      4.82851      7.40286      7.47345        -0.016287      0.009923      0.026414
     -1.85744     11.75943      6.46225        -0.000148      0.009970     -0.016228
      4.58213      8.01226     11.33040        -0.014707     -0.001098      0.004268
      4.65829      8.21481      2.72717         0.001438      0.000570      0.001864
      4.20643      0.21968      2.81048         0.001146      0.005284      0.001460
     -4.22468      7.52932      6.69982         0.001448     -0.007876     -0.006502
      2.31414      3.84745     11.48531        -0.000414     -0.002925     -0.000100
      2.41915      3.94061      2.55114         0.000461     -0.004981     -0.002129
      9.88876      0.10966     11.34833        -0.020372     -0.004604     -0.015473
      8.75953      8.01372      3.03219         0.000545     -0.002525     -0.000565
      2.33243     11.47332      6.67540         0.008320      0.012316     -0.003820
      2.64963      3.78437      7.16691         0.019739     -0.018767     -0.000644
     -4.15645      8.38035     11.49679         0.006472     -0.003222      0.005115
      9.57822      0.85959      1.92207        -0.001066      0.005898     -0.003029
     -0.19708      2.96098      2.14548        -0.004786     -0.002676      0.002814
      0.17062     11.00183     11.12621         0.019289      0.001925     -0.002000
     -2.29715      6.27840     11.25458        -0.000673     -0.005499     -0.004252
      0.29460      4.61569      7.06431        -0.020588     -0.010107     -0.005055
      2.48861      9.24295      6.91844         0.006430     -0.009547      0.013588
      4.79362      2.46329      6.80728        -0.002910     -0.001038      0.004011
      7.20316      8.67556     12.02239        -0.007239      0.001106     -0.009485
      4.22014     10.66420      2.02231        -0.000848      0.007854      0.007831
      2.59892      1.44869     11.94282        -0.003175      0.002936     -0.000562
      9.27266      5.58109      2.52744        -0.000945     -0.005677     -0.007197
      7.01596      6.37637      7.05612         0.012171      0.003227      0.008222
      6.98030      1.08637      2.28622        -0.000178      0.004887     -0.007365
     -2.37930      9.09954      7.21327        -0.001969     -0.018881     -0.010475
      2.51218      6.66370     11.39766        -0.010808      0.009622     -0.000697
      4.29997      5.42020      3.14630        -0.001486     -0.004937     -0.006427
     11.84062      1.42849     12.03072        -0.005094     -0.005281      0.007163
     -4.53100     10.48316      2.08372         0.006343      0.002972      0.006800
      9.80517      2.39867      6.29150        -0.005117     -0.003882     -0.002900
     -1.38427      3.20821     13.68910         0.006151      0.005086     -0.007373
     -1.66114     11.20518      9.23291         0.006965     -0.010140     -0.003052
     -1.31187      5.13785      9.23042         0.001370     -0.006390      0.002911
      2.89461      8.22837      9.47593         0.001278      0.002356     -0.022059
      5.72103      1.60981      4.67728         0.006279      0.009831     -0.015468
      4.86641      8.93581      0.15920         0.012931      0.011914     -0.000293
      3.47848      0.31121      0.45009        -0.000167     -0.002448      0.001279
     10.57420      4.29417      4.81268        -0.000414      0.001429     -0.000433
      5.51651      6.98834      5.10781         0.002412     -0.002347     -0.006578
     -3.20377      7.46839      8.96148         0.001486      0.002976     -0.001175
      1.80281      5.26187      8.99251        -0.004269      0.005925      0.021517
      3.59609      3.63017      4.72158         0.005530      0.000031      0.006653
      3.68954     11.74264     13.64449        -0.003117     -0.013432     -0.000532
      8.73282      8.44269      0.27555        -0.010209      0.001328     -0.001018
      8.62440      0.48078      4.34464        -0.004324     -0.000993      0.000803
      2.06164     10.70753      9.05405         0.007641      0.002008      0.058542
      1.73781      2.98193     13.77369        -0.006424     -0.001313     -0.002186
      8.33380      6.21379      4.70041        -0.005454     -0.010071      0.004605
 -----------------------------------------------------------------------------------
    total drift:                                0.180611      0.129708      0.237067


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85943690 eV

  energy  without entropy=    -1001.85943690  energy(sigma->0) =    -1001.85943690
 
 d Force = 0.7647434E-08[-0.514E-06, 0.529E-06]  d Energy =-0.1271913E-04 0.127E-04
 d Force =-0.9192045E-02[-0.919E-02,-0.919E-02]  d Ewald  =-0.9624466E-02 0.432E-03


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


    POTLOK:  cpu time      2.3371: real time      2.3438


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


 stress matrix after NEB project (eV)
     -0.17017      0.01449      0.03351
      0.01714     -0.16019     -0.01558
      0.03291     -0.01446     -0.17507
  FORCES: max atom, RMS     0.082937    0.017122
  FORCE total and by dimension    0.178764    0.059101
  Stress total and by dimension    0.297369    0.175065


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


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44335.10 KBytes
  max/ min on nodes  :       1655.95        994.00

    ORTHCH:  cpu time      0.1770: real time      0.1774
    POTLOK:  cpu time      2.3108: real time      2.3172
    EDDIAG:  cpu time      0.5467: real time      0.5483
     LOOP+:  cpu time     35.9102: real time     36.0156


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      3.0790: real time      3.0877
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0828: real time      3.0916

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) : 0.3172704E-02  (-0.8728226E-01)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9329281 magnetization       0.6296065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63979.40653849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45955804
  PAW double counting   =     84640.23298487   -92076.69385527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.90290430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85626268 eV

  energy without entropy =    -1001.85626267  energy(sigma->0) =    -1001.85626267


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




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


    TRIAL :  cpu time      3.1918: real time      3.2008
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1933: real time      3.2024

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2589625E-02  (-0.2589626E-02)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9329281 magnetization       0.6296065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63979.40653849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45955804
  PAW double counting   =     84640.23298487   -92076.69385527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.90549392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85885230 eV

  energy without entropy =    -1001.85885230  energy(sigma->0) =    -1001.85885230


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




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


    TRIAL :  cpu time      3.8116: real time      3.8226
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.8128: real time      3.8240

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.2378195E-03  (-0.2378194E-03)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9329281 magnetization       0.6296065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63979.40653849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45955804
  PAW double counting   =     84640.23298487   -92076.69385527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.90573174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85909012 eV

  energy without entropy =    -1001.85909012  energy(sigma->0) =    -1001.85909012


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




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


    TRIAL :  cpu time      2.7004: real time      2.7082
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.7016: real time      2.7097

 eigenvalue-minimisations  :  2670
 total energy-change (2. order) :-0.1061999E-04  (-0.1061964E-04)
 number of electron     770.9999999 magnetization       1.0000003
 augmentation part      163.9329281 magnetization       0.6296065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63979.40653849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45955804
  PAW double counting   =     84640.23298487   -92076.69385527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.90574236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85910074 eV

  energy without entropy =    -1001.85910074  energy(sigma->0) =    -1001.85910074


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1733: real time      2.1794
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1553: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      2.3298: real time      2.3365

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.2566579E-05  (-0.2566849E-05)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9376145 magnetization       0.6295581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63979.40653849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45955804
  PAW double counting   =     84640.23298487   -92076.69385527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.90574493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85910331 eV

  energy without entropy =    -1001.85910331  energy(sigma->0) =    -1001.85910331


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5121: real time      0.5135
    SETDIJ:  cpu time      2.0327: real time      2.0382
    TRIAL :  cpu time      1.9841: real time      1.9900
    CORREC:  cpu time      3.1949: real time      3.2042
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.8780: real time      7.9005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3145512E-03  (-0.6859510E-04)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9392393 magnetization       0.6296501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63973.24357889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.09067727
  PAW double counting   =     84646.95530770   -92083.89255581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21690.22313151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85878876 eV

  energy without entropy =    -1001.85878876  energy(sigma->0) =    -1001.85878876


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4608
    SETDIJ:  cpu time      1.8291: real time      1.8340
    TRIAL :  cpu time      2.0347: real time      2.0419
    CORREC:  cpu time      3.2151: real time      3.2240
    CHARGE:  cpu time      0.1481: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.6877: real time      7.7108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7894107E-04  (-0.2487184E-03)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9377180 magnetization       0.6297153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63973.84144465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.12226650
  PAW double counting   =     84646.70001375   -92083.77823961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21689.51595615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85886770 eV

  energy without entropy =    -1001.85886770  energy(sigma->0) =    -1001.85886770


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5171: real time      0.5183
    SETDIJ:  cpu time      1.8693: real time      1.8745
    TRIAL :  cpu time      1.9734: real time      1.9791
    CORREC:  cpu time      3.2158: real time      3.2248
    CHARGE:  cpu time      0.1490: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.7254: real time      7.7475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2615064E-03  (-0.1197125E-03)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9413073 magnetization       0.6297426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63975.40047219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.23869210
  PAW double counting   =     84642.62803011   -92079.28541331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.49445839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85912920 eV

  energy without entropy =    -1001.85912920  energy(sigma->0) =    -1001.85912920


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




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


    POTLOK:  cpu time      0.4436: real time      0.4449
    SETDIJ:  cpu time      1.8650: real time      1.8701
    TRIAL :  cpu time      1.9858: real time      1.9917
    CORREC:  cpu time      3.4766: real time      3.4862
    CHARGE:  cpu time      0.1707: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.9431: real time      7.9660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1508284E-03  (-0.2765149E-04)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9445336 magnetization       0.6297310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63976.45445308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30937269
  PAW double counting   =     84640.49419450   -92077.15693143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.50595518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85928003 eV

  energy without entropy =    -1001.85928003  energy(sigma->0) =    -1001.85928003


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4736
    SETDIJ:  cpu time      1.9732: real time      1.9786
    TRIAL :  cpu time      2.0662: real time      2.0723
    CORREC:  cpu time      3.3068: real time      3.3161
    CHARGE:  cpu time      0.1994: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      8.0191: real time      8.0420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2663174E-04  (-0.2479944E-04)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9468166 magnetization       0.6297127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63976.50507093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.31236343
  PAW double counting   =     84640.38768372   -92077.16656974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.34220561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85930666 eV

  energy without entropy =    -1001.85930666  energy(sigma->0) =    -1001.85930666


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5175: real time      0.5190
    SETDIJ:  cpu time      1.8363: real time      1.8413
    TRIAL :  cpu time      2.0183: real time      2.0243
    CORREC:  cpu time      3.2325: real time      3.2415
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.7559: real time      7.7782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8824325E-05  (-0.1127603E-04)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9465501 magnetization       0.6297221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63976.38957659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30549253
  PAW double counting   =     84640.56054783   -92077.41916900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37110273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85931549 eV

  energy without entropy =    -1001.85931549  energy(sigma->0) =    -1001.85931549


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5125: real time      0.5142
    SETDIJ:  cpu time      1.8318: real time      1.8367
    TRIAL :  cpu time      1.9881: real time      1.9939
    CORREC:  cpu time      3.2047: real time      3.2140
    EDDIAG:  cpu time      0.5280: real time      0.5293
    CHARGE:  cpu time      0.1494: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      8.2155: real time      8.2394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8562289E-05  (-0.4697502E-05)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9455035 magnetization       0.6297289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.48735062
  Ewald energy   TEWEN  =     -5694.30969975
  -Hartree energ DENC   =    -63976.30328537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29965259
  PAW double counting   =     84640.83977170   -92077.69980672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.45013160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85930692 eV

  energy without entropy =    -1001.85930692  energy(sigma->0) =    -1001.85930692


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


  average scaling for gradient   0.6668


 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 -90.2640       2 -54.0319       3 -52.7387       4 -54.8025       5 -54.5471
       6 -50.7519       7 -51.8902       8 -52.7165       9 -50.1563      10-103.8330
      11-104.3812      12-103.9751      13-105.3670      14-105.9071      15-104.9342
      16-105.4302      17-106.0512      18-106.4594      19-105.4723      20-105.2502
      21-105.5355      22-104.1326      23-105.5236      24 -85.1023      25 -85.5710
      26 -85.1237      27 -84.5615      28 -85.3145      29 -84.4688      30 -84.9031
      31 -83.9976      32 -85.6144      33 -86.5315      34 -85.0312      35 -84.1739
      36 -85.9599      37 -86.3068      38-126.4515      39-122.8216      40-125.3869
      41-124.9900      42-125.3691      43-125.8881      44-125.4368      45-123.3072
      46-122.3561      47-124.1893      48-126.5255      49-125.3180      50-124.8908
      51-126.3854      52-125.1030      53-126.1699      54-124.4640      55-124.5657
      56-124.1143      57-122.5900      58-126.1678      59-125.1914      60-124.9204
      61-125.5184      62-124.5712      63-123.7202      64-124.4736      65-124.8458
      66-125.2323      67-125.2439      68-125.6700      69-124.1880      70-127.7524
      71-126.6038      72-122.4155      73-126.5552      74-124.1334      75-123.1422
      76-124.8277      77-125.7812      78-127.2828      79-126.5654      80-122.4206
      81-126.1332      82-124.6783      83-124.4242      84-125.2251      85-124.0830
      86-124.9697      87-125.0472      88-125.3524      89-126.8113      90-124.1730
      91-125.5715      92-125.5025      93-123.0975      94-125.4411      95-124.9116
      96-125.5894      97-123.4895      98-124.1174      99-124.9775     100-125.2740
     101-124.4619     102-126.0853     103-126.5084     104-127.2937     105-122.1884
     106-124.7599     107-126.3514     108-125.2530     109-124.7303
 
 
 
 E-fermi :  -0.7569     XC(G=0):  -6.7475     alpha+bet : -6.2019

 Fermi energy:        -0.7569385686

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7433      1.00000
      2    -140.5025      1.00000
      3    -139.9791      1.00000
      4    -138.6718      1.00000
      5    -138.6512      1.00000
      6    -137.8231      1.00000
      7    -136.6867      1.00000
      8    -136.0923      1.00000
      9    -118.3472      1.00000
     10    -107.2789      1.00000
     11    -106.8748      1.00000
     12    -106.7290      1.00000
     13    -106.3580      1.00000
     14    -106.3467      1.00000
     15    -106.2956      1.00000
     16    -106.2504      1.00000
     17    -106.1917      1.00000
     18    -106.0724      1.00000
     19    -105.7573      1.00000
     20    -105.2056      1.00000
     21    -104.9550      1.00000
     22    -104.7998      1.00000
     23    -104.6542      1.00000
     24     -95.0346      1.00000
     25     -94.9688      1.00000
     26     -94.8591      1.00000
     27     -94.7261      1.00000
     28     -94.7214      1.00000
     29     -94.7174      1.00000
     30     -94.2228      1.00000
     31     -94.1879      1.00000
     32     -94.1743      1.00000
     33     -92.9487      1.00000
     34     -92.9337      1.00000
     35     -92.8815      1.00000
     36     -92.8489      1.00000
     37     -92.8218      1.00000
     38     -92.8191      1.00000
     39     -92.1173      1.00000
     40     -92.0010      1.00000
     41     -91.9938      1.00000
     42     -90.9134      1.00000
     43     -90.9037      1.00000
     44     -90.8903      1.00000
     45     -90.3138      1.00000
     46     -90.3051      1.00000
     47     -90.2974      1.00000
     48     -74.8761      1.00000
     49     -74.3577      1.00000
     50     -73.3154      1.00000
     51     -67.0788      1.00000
     52     -66.9879      1.00000
     53     -66.9534      1.00000
     54     -66.6253      1.00000
     55     -66.6076      1.00000
     56     -66.5793      1.00000
     57     -66.4857      1.00000
     58     -66.4540      1.00000
     59     -66.4354      1.00000
     60     -66.1431      1.00000
     61     -66.0933      1.00000
     62     -66.0929      1.00000
     63     -66.0816      1.00000
     64     -66.0780      1.00000
     65     -66.0507      1.00000
     66     -66.0303      1.00000
     67     -66.0268      1.00000
     68     -66.0216      1.00000
     69     -65.9787      1.00000
     70     -65.9641      1.00000
     71     -65.9381      1.00000
     72     -65.9293      1.00000
     73     -65.9275      1.00000
     74     -65.8940      1.00000
     75     -65.8355      1.00000
     76     -65.8094      1.00000
     77     -65.7599      1.00000
     78     -65.5052      1.00000
     79     -65.4818      1.00000
     80     -65.4707      1.00000
     81     -64.9871      1.00000
     82     -64.9338      1.00000
     83     -64.8770      1.00000
     84     -64.7308      1.00000
     85     -64.6888      1.00000
     86     -64.6311      1.00000
     87     -64.5590      1.00000
     88     -64.5371      1.00000
     89     -64.4867      1.00000
     90     -64.4272      1.00000
     91     -64.3864      1.00000
     92     -64.3347      1.00000
     93     -26.3130      1.00000
     94     -25.9896      1.00000
     95     -25.2181      1.00000
     96     -24.9767      1.00000
     97     -24.9575      1.00000
     98     -24.6854      1.00000
     99     -24.6532      1.00000
    100     -24.4840      1.00000
    101     -24.3499      1.00000
    102     -24.2652      1.00000
    103     -23.9332      1.00000
    104     -23.8265      1.00000
    105     -23.7605      1.00000
    106     -23.6996      1.00000
    107     -23.5496      1.00000
    108     -23.5143      1.00000
    109     -23.4022      1.00000
    110     -23.3777      1.00000
    111     -23.3339      1.00000
    112     -23.1207      1.00000
    113     -23.0947      1.00000
    114     -22.9843      1.00000
    115     -22.9101      1.00000
    116     -22.7087      1.00000
    117     -22.6750      1.00000
    118     -22.5727      1.00000
    119     -22.5226      1.00000
    120     -22.3741      1.00000
    121     -22.3434      1.00000
    122     -22.3101      1.00000
    123     -22.3006      1.00000
    124     -22.2193      1.00000
    125     -22.1214      1.00000
    126     -22.0538      1.00000
    127     -22.0416      1.00000
    128     -22.0062      1.00000
    129     -21.9208      1.00000
    130     -21.8862      1.00000
    131     -21.8220      1.00000
    132     -21.7653      1.00000
    133     -21.7327      1.00000
    134     -21.6806      1.00000
    135     -21.6145      1.00000
    136     -21.6009      1.00000
    137     -21.5364      1.00000
    138     -21.5062      1.00000
    139     -21.4778      1.00000
    140     -21.3895      1.00000
    141     -21.3541      1.00000
    142     -21.2972      1.00000
    143     -21.1994      1.00000
    144     -21.1437      1.00000
    145     -21.0790      1.00000
    146     -21.0210      1.00000
    147     -21.0034      1.00000
    148     -20.8590      1.00000
    149     -20.8260      1.00000
    150     -20.7558      1.00000
    151     -20.5985      1.00000
    152     -20.5738      1.00000
    153     -20.4149      1.00000
    154     -20.2782      1.00000
    155     -20.2685      1.00000
    156     -19.8175      1.00000
    157     -19.6769      1.00000
    158     -19.5107      1.00000
    159     -19.2568      1.00000
    160     -19.0023      1.00000
    161     -18.8324      1.00000
    162     -18.5469      1.00000
    163     -18.4788      1.00000
    164     -18.3391      1.00000
    165     -14.4921      1.00000
    166     -13.6635      1.00000
    167     -13.2423      1.00000
    168     -12.9443      1.00000
    169     -12.3110      1.00000
    170     -12.2643      1.00000
    171     -12.1827      1.00000
    172     -12.0817      1.00000
    173     -11.8406      1.00000
    174     -11.6453      1.00000
    175     -11.4876      1.00000
    176     -11.3509      1.00000
    177     -11.2356      1.00000
    178     -11.1184      1.00000
    179     -10.9414      1.00000
    180     -10.8341      1.00000
    181     -10.6139      1.00000
    182     -10.5671      1.00000
    183     -10.4913      1.00000
    184     -10.3700      1.00000
    185     -10.3045      1.00000
    186     -10.1910      1.00000
    187     -10.0889      1.00000
    188     -10.0269      1.00000
    189      -9.9467      1.00000
    190      -9.8495      1.00000
    191      -9.7384      1.00000
    192      -9.6529      1.00000
    193      -9.5880      1.00000
    194      -9.4763      1.00000
    195      -9.4335      1.00000
    196      -9.3294      1.00000
    197      -9.2237      1.00000
    198      -9.2117      1.00000
    199      -9.1459      1.00000
    200      -9.1153      1.00000
    201      -9.0430      1.00000
    202      -8.9156      1.00000
    203      -8.8549      1.00000
    204      -8.7082      1.00000
    205      -8.6598      1.00000
    206      -8.5970      1.00000
    207      -8.5049      1.00000
    208      -8.4701      1.00000
    209      -8.4024      1.00000
    210      -8.3783      1.00000
    211      -8.3248      1.00000
    212      -8.2868      1.00000
    213      -8.2713      1.00000
    214      -8.2165      1.00000
    215      -8.1897      1.00000
    216      -8.1460      1.00000
    217      -8.0289      1.00000
    218      -8.0037      1.00000
    219      -7.9751      1.00000
    220      -7.9199      1.00000
    221      -7.8937      1.00000
    222      -7.8192      1.00000
    223      -7.6625      1.00000
    224      -7.6134      1.00000
    225      -7.5512      1.00000
    226      -7.5081      1.00000
    227      -7.4092      1.00000
    228      -7.3010      1.00000
    229      -7.2749      1.00000
    230      -7.1923      1.00000
    231      -7.1693      1.00000
    232      -7.1524      1.00000
    233      -7.1038      1.00000
    234      -7.0734      1.00000
    235      -7.0001      1.00000
    236      -6.9290      1.00000
    237      -6.9260      1.00000
    238      -6.8806      1.00000
    239      -6.8021      1.00000
    240      -6.7368      1.00000
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    249      -6.4397      1.00000
    250      -6.3322      1.00000
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    252      -6.2972      1.00000
    253      -6.2470      1.00000
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    258      -5.9874      1.00000
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    263      -5.8644      1.00000
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    265      -5.8050      1.00000
    266      -5.7581      1.00000
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    284      -5.2121      1.00000
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    288      -5.1040      1.00000
    289      -5.0857      1.00000
    290      -5.0531      1.00000
    291      -5.0146      1.00000
    292      -4.9695      1.00000
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    300      -4.8088      1.00000
    301      -4.7816      1.00000
    302      -4.7669      1.00000
    303      -4.7513      1.00000
    304      -4.7085      1.00000
    305      -4.6811      1.00000
    306      -4.6626      1.00000
    307      -4.6435      1.00000
    308      -4.6064      1.00000
    309      -4.5873      1.00000
    310      -4.5615      1.00000
    311      -4.5401      1.00000
    312      -4.4881      1.00000
    313      -4.4493      1.00000
    314      -4.4178      1.00000
    315      -4.3927      1.00000
    316      -4.3535      1.00000
    317      -4.3323      1.00000
    318      -4.3158      1.00000
    319      -4.2784      1.00000
    320      -4.2675      1.00000
    321      -4.2286      1.00000
    322      -4.2191      1.00000
    323      -4.2138      1.00000
    324      -4.1921      1.00000
    325      -4.1471      1.00000
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    328      -4.0462      1.00000
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    331      -3.9943      1.00000
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    342      -3.6100      1.00000
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    365      -2.8359      1.00000
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    370      -2.6711      1.00000
    371      -2.6458      1.00000
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    374      -2.4729      1.00000
    375      -2.4474      1.00000
    376      -2.4041      1.00000
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    378      -2.1863      1.00000
    379      -2.1225      1.00000
    380      -2.0277      1.00000
    381      -1.7704      1.00000
    382      -1.6620      1.00000
    383      -1.6050      1.00000
    384      -1.2689      1.00000
    385      -1.1245      1.00000
    386      -0.9901      1.00000
    387       0.6862      0.00000
    388       2.4309      0.00000
    389       3.2985      0.00000
    390       3.9056      0.00000
    391       4.2739      0.00000
    392       4.3554      0.00000
    393       4.8282      0.00000
    394       4.9065      0.00000
    395       4.9929      0.00000
    396       5.0782      0.00000
    397       5.1103      0.00000
    398       5.2760      0.00000
    399       5.3722      0.00000
    400       5.4570      0.00000
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    402       5.5909      0.00000
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    411       6.1018      0.00000
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    413       6.1989      0.00000
    414       6.2397      0.00000
    415       6.2448      0.00000
    416       6.3746      0.00000
    417       6.4170      0.00000
    418       6.4515      0.00000
    419       6.4863      0.00000
    420       6.4925      0.00000
    421       6.5707      0.00000
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    423       6.7187      0.00000
    424       6.7335      0.00000
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    426       6.8003      0.00000
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    428       6.9041      0.00000
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    448       7.6007      0.00000
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    450       7.6464      0.00000
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    478       8.4328      0.00000
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    520       9.7797      0.00000
 Fermi energy:        -0.7569385686

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7434      1.00000
      2    -140.5025      1.00000
      3    -139.9791      1.00000
      4    -138.6718      1.00000
      5    -138.6512      1.00000
      6    -137.8231      1.00000
      7    -136.6867      1.00000
      8    -136.0923      1.00000
      9    -117.0687      1.00000
     10    -107.2789      1.00000
     11    -106.8748      1.00000
     12    -106.7290      1.00000
     13    -106.3580      1.00000
     14    -106.3466      1.00000
     15    -106.2956      1.00000
     16    -106.2504      1.00000
     17    -106.1917      1.00000
     18    -106.0724      1.00000
     19    -105.7573      1.00000
     20    -105.2056      1.00000
     21    -104.9550      1.00000
     22    -104.7998      1.00000
     23    -104.6542      1.00000
     24     -95.0347      1.00000
     25     -94.9689      1.00000
     26     -94.8591      1.00000
     27     -94.7261      1.00000
     28     -94.7214      1.00000
     29     -94.7174      1.00000
     30     -94.2228      1.00000
     31     -94.1879      1.00000
     32     -94.1743      1.00000
     33     -92.9487      1.00000
     34     -92.9337      1.00000
     35     -92.8815      1.00000
     36     -92.8489      1.00000
     37     -92.8218      1.00000
     38     -92.8191      1.00000
     39     -92.1173      1.00000
     40     -92.0010      1.00000
     41     -91.9937      1.00000
     42     -90.9134      1.00000
     43     -90.9037      1.00000
     44     -90.8903      1.00000
     45     -90.3138      1.00000
     46     -90.3051      1.00000
     47     -90.2975      1.00000
     48     -73.0135      1.00000
     49     -72.9670      1.00000
     50     -72.9027      1.00000
     51     -67.0788      1.00000
     52     -66.9879      1.00000
     53     -66.9534      1.00000
     54     -66.6254      1.00000
     55     -66.6076      1.00000
     56     -66.5793      1.00000
     57     -66.4857      1.00000
     58     -66.4540      1.00000
     59     -66.4354      1.00000
     60     -66.1432      1.00000
     61     -66.0932      1.00000
     62     -66.0930      1.00000
     63     -66.0816      1.00000
     64     -66.0780      1.00000
     65     -66.0506      1.00000
     66     -66.0303      1.00000
     67     -66.0268      1.00000
     68     -66.0216      1.00000
     69     -65.9787      1.00000
     70     -65.9641      1.00000
     71     -65.9381      1.00000
     72     -65.9293      1.00000
     73     -65.9274      1.00000
     74     -65.8940      1.00000
     75     -65.8355      1.00000
     76     -65.8093      1.00000
     77     -65.7598      1.00000
     78     -65.5052      1.00000
     79     -65.4818      1.00000
     80     -65.4707      1.00000
     81     -64.9871      1.00000
     82     -64.9338      1.00000
     83     -64.8770      1.00000
     84     -64.7308      1.00000
     85     -64.6888      1.00000
     86     -64.6311      1.00000
     87     -64.5590      1.00000
     88     -64.5371      1.00000
     89     -64.4867      1.00000
     90     -64.4272      1.00000
     91     -64.3864      1.00000
     92     -64.3347      1.00000
     93     -26.3124      1.00000
     94     -25.9895      1.00000
     95     -25.2099      1.00000
     96     -24.9698      1.00000
     97     -24.9528      1.00000
     98     -24.6851      1.00000
     99     -24.6493      1.00000
    100     -24.4639      1.00000
    101     -24.3498      1.00000
    102     -24.2650      1.00000
    103     -23.9027      1.00000
    104     -23.8158      1.00000
    105     -23.7599      1.00000
    106     -23.6993      1.00000
    107     -23.5494      1.00000
    108     -23.5128      1.00000
    109     -23.3941      1.00000
    110     -23.3773      1.00000
    111     -23.3320      1.00000
    112     -23.1207      1.00000
    113     -23.0944      1.00000
    114     -22.9836      1.00000
    115     -22.9053      1.00000
    116     -22.7048      1.00000
    117     -22.6739      1.00000
    118     -22.5605      1.00000
    119     -22.5041      1.00000
    120     -22.3733      1.00000
    121     -22.3433      1.00000
    122     -22.3101      1.00000
    123     -22.3004      1.00000
    124     -22.2185      1.00000
    125     -22.0523      1.00000
    126     -22.0455      1.00000
    127     -22.0338      1.00000
    128     -21.9987      1.00000
    129     -21.9197      1.00000
    130     -21.8799      1.00000
    131     -21.8173      1.00000
    132     -21.7630      1.00000
    133     -21.7314      1.00000
    134     -21.6680      1.00000
    135     -21.5944      1.00000
    136     -21.5347      1.00000
    137     -21.5103      1.00000
    138     -21.4877      1.00000
    139     -21.4773      1.00000
    140     -21.3874      1.00000
    141     -21.3181      1.00000
    142     -21.2001      1.00000
    143     -21.1902      1.00000
    144     -21.1434      1.00000
    145     -21.0776      1.00000
    146     -21.0210      1.00000
    147     -21.0032      1.00000
    148     -20.8590      1.00000
    149     -20.8259      1.00000
    150     -20.7558      1.00000
    151     -20.5983      1.00000
    152     -20.5738      1.00000
    153     -20.4149      1.00000
    154     -20.2781      1.00000
    155     -20.2685      1.00000
    156     -19.8173      1.00000
    157     -19.6768      1.00000
    158     -19.5106      1.00000
    159     -19.2568      1.00000
    160     -19.0023      1.00000
    161     -18.8324      1.00000
    162     -18.5468      1.00000
    163     -18.4787      1.00000
    164     -18.3390      1.00000
    165     -14.4921      1.00000
    166     -13.6607      1.00000
    167     -13.2422      1.00000
    168     -12.9442      1.00000
    169     -12.3019      1.00000
    170     -12.2642      1.00000
    171     -12.1745      1.00000
    172     -12.0756      1.00000
    173     -11.8398      1.00000
    174     -11.6442      1.00000
    175     -11.4871      1.00000
    176     -11.3505      1.00000
    177     -11.2344      1.00000
    178     -11.1027      1.00000
    179     -10.9395      1.00000
    180     -10.8250      1.00000
    181     -10.6123      1.00000
    182     -10.5656      1.00000
    183     -10.4871      1.00000
    184     -10.3680      1.00000
    185     -10.2860      1.00000
    186     -10.1883      1.00000
    187     -10.0876      1.00000
    188     -10.0222      1.00000
    189      -9.9374      1.00000
    190      -9.8216      1.00000
    191      -9.7313      1.00000
    192      -9.6495      1.00000
    193      -9.5750      1.00000
    194      -9.4714      1.00000
    195      -9.4319      1.00000
    196      -9.3265      1.00000
    197      -9.2169      1.00000
    198      -9.1986      1.00000
    199      -9.1407      1.00000
    200      -9.1084      1.00000
    201      -9.0404      1.00000
    202      -8.9102      1.00000
    203      -8.7659      1.00000
    204      -8.6584      1.00000
    205      -8.6375      1.00000
    206      -8.5680      1.00000
    207      -8.4876      1.00000
    208      -8.4610      1.00000
    209      -8.3913      1.00000
    210      -8.3745      1.00000
    211      -8.3181      1.00000
    212      -8.2688      1.00000
    213      -8.2575      1.00000
    214      -8.2034      1.00000
    215      -8.1480      1.00000
    216      -8.0903      1.00000
    217      -8.0243      1.00000
    218      -7.9978      1.00000
    219      -7.9329      1.00000
    220      -7.9151      1.00000
    221      -7.8892      1.00000
    222      -7.8171      1.00000
    223      -7.6612      1.00000
    224      -7.6123      1.00000
    225      -7.5501      1.00000
    226      -7.5059      1.00000
    227      -7.3963      1.00000
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    229      -7.2682      1.00000
    230      -7.1859      1.00000
    231      -7.1599      1.00000
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    233      -7.0996      1.00000
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    235      -6.9801      1.00000
    236      -6.9252      1.00000
    237      -6.9190      1.00000
    238      -6.8274      1.00000
    239      -6.7759      1.00000
    240      -6.6927      1.00000
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    242      -6.6264      1.00000
    243      -6.5808      1.00000
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    248      -6.4365      1.00000
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    250      -6.3301      1.00000
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    255      -6.1008      1.00000
    256      -6.0376      1.00000
    257      -5.9856      1.00000
    258      -5.9806      1.00000
    259      -5.9571      1.00000
    260      -5.9250      1.00000
    261      -5.8996      1.00000
    262      -5.8779      1.00000
    263      -5.8114      1.00000
    264      -5.7981      1.00000
    265      -5.7888      1.00000
    266      -5.7305      1.00000
    267      -5.6810      1.00000
    268      -5.6685      1.00000
    269      -5.6077      1.00000
    270      -5.5923      1.00000
    271      -5.5704      1.00000
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    274      -5.4441      1.00000
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    278      -5.3490      1.00000
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    280      -5.3017      1.00000
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    300      -4.7873      1.00000
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    461       7.9875      0.00000
    462       8.0071      0.00000
    463       8.0303      0.00000
    464       8.0627      0.00000
    465       8.0699      0.00000
    466       8.1081      0.00000
    467       8.1250      0.00000
    468       8.1353      0.00000
    469       8.1635      0.00000
    470       8.2172      0.00000
    471       8.2577      0.00000
    472       8.2804      0.00000
    473       8.3136      0.00000
    474       8.3192      0.00000
    475       8.3477      0.00000
    476       8.3549      0.00000
    477       8.4115      0.00000
    478       8.4404      0.00000
    479       8.4536      0.00000
    480       8.4911      0.00000
    481       8.5231      0.00000
    482       8.5522      0.00000
    483       8.5674      0.00000
    484       8.6232      0.00000
    485       8.6388      0.00000
    486       8.6474      0.00000
    487       8.6869      0.00000
    488       8.7124      0.00000
    489       8.7338      0.00000
    490       8.7525      0.00000
    491       8.7897      0.00000
    492       8.8211      0.00000
    493       8.8606      0.00000
    494       8.8713      0.00000
    495       8.9313      0.00000
    496       9.0013      0.00000
    497       9.0108      0.00000
    498       9.0553      0.00000
    499       9.0721      0.00000
    500       9.1199      0.00000
    501       9.1661      0.00000
    502       9.1802      0.00000
    503       9.2328      0.00000
    504       9.2433      0.00000
    505       9.2754      0.00000
    506       9.3111      0.00000
    507       9.3487      0.00000
    508       9.3816      0.00000
    509       9.4063      0.00000
    510       9.4317      0.00000
    511       9.4728      0.00000
    512       9.4845      0.00000
    513       9.5026      0.00000
    514       9.5474      0.00000
    515       9.5793      0.00000
    516       9.6311      0.00000
    517       9.6894      0.00000
    518       9.7038      0.00000
    519       9.7216      0.00000
    520       9.7816      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
-79.597  16.953 -16.825   0.061   0.036   0.010   0.053   0.031
 16.953   3.725  -6.535  -0.006  -0.008   0.006  -0.005  -0.008
-16.825  -6.535  15.601   0.010   0.011  -0.018   0.006   0.008
  0.061  -0.006   0.010 -75.937  -0.524  -0.213 -66.164  -0.439
  0.036  -0.008   0.011  -0.524 -76.341  -0.001  -0.439 -66.501
  0.010   0.006  -0.018  -0.213  -0.001 -76.304  -0.179  -0.001
  0.053  -0.005   0.006 -66.164  -0.439  -0.179 -57.700  -0.368
  0.031  -0.008   0.008  -0.439 -66.501  -0.001  -0.368 -57.983
  0.012   0.006  -0.021  -0.179  -0.001 -66.474  -0.151  -0.001
  0.022  -0.012   0.013   6.812  -0.299  -0.114   3.515  -0.271
  0.024  -0.000   0.013  -0.299   6.574   0.001  -0.271   3.299
 -0.002  -0.003  -0.029  -0.114   0.001   6.627  -0.103   0.003
 -0.228   0.049  -0.045   0.025   0.005   0.047   0.022   0.002
 -0.558   0.129  -0.128   0.019   0.040   0.005   0.015   0.036
 -0.134   0.037  -0.047  -0.031   0.024  -0.017  -0.026   0.023
 -0.002   0.000  -0.012   0.005   0.017   0.039   0.002   0.016
 -0.196   0.039  -0.022  -0.046   0.010   0.022  -0.041   0.007
  0.224  -0.029  -0.015  -0.026  -0.015  -0.038  -0.022  -0.011
  0.562  -0.077  -0.057  -0.020  -0.018  -0.015  -0.017  -0.017
  0.141  -0.024  -0.013   0.028  -0.002  -0.007   0.023  -0.004
 -0.007  -0.003   0.025  -0.015  -0.019  -0.054  -0.011  -0.017
  0.192  -0.020  -0.023   0.028  -0.017   0.019   0.026  -0.013
 -0.202  -0.009  -0.042   0.013   0.022   0.023   0.013   0.021
 -0.523  -0.026  -0.087   0.018  -0.007   0.022   0.018  -0.009
 -0.139  -0.006  -0.017  -0.022  -0.017   0.030  -0.018  -0.017
  0.012   0.010  -0.006   0.022   0.010   0.059   0.021   0.010
 -0.174  -0.013  -0.036  -0.008   0.020  -0.055  -0.003   0.019
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.005   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.018  -0.030  -0.016  -0.016  -0.029
  0.012   0.000  -0.039   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.033  -0.016  -0.025   0.009  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.005   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.023   0.012   0.013
  0.003   0.004  -0.001   0.041  -0.051   0.024   0.033  -0.044
  0.007   0.011  -0.008   0.065   0.199   0.089   0.056   0.166
 -0.005  -0.007   0.011   0.147   0.287   0.076   0.122   0.234
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.061   0.003
  0.014   0.013  -0.003   0.076   0.131  -0.015   0.066   0.112
 -0.002   0.008  -0.005  -0.216  -0.010  -0.149  -0.176  -0.011
 -0.014  -0.018  -0.002  -0.105  -0.087   0.152  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.499  16.707 -16.652   0.065   0.016   0.069   0.057   0.015
 16.707   3.725  -6.594  -0.007   0.000  -0.020  -0.006   0.001
-16.652  -6.594  15.518   0.016   0.002   0.026   0.010  -0.001
  0.065  -0.007   0.016 -75.292   0.033   0.010 -65.616   0.037
  0.016   0.000   0.002   0.033 -75.247   0.011   0.037 -65.569
  0.069  -0.020   0.026   0.010   0.011 -75.317   0.012   0.006
  0.057  -0.006   0.010 -65.616   0.037   0.012 -57.236   0.037
  0.015   0.001  -0.001   0.037 -65.569   0.006   0.037 -57.190
  0.060  -0.019   0.016   0.012   0.006 -65.625   0.012   0.002
  0.028  -0.012   0.004   7.278  -0.066  -0.026   3.918  -0.072
  0.003  -0.006  -0.005  -0.066   7.219   0.029  -0.072   3.852
  0.070   0.011  -0.024  -0.026   0.029   7.164  -0.028   0.032
  0.021   0.008  -0.005   0.037  -0.017   0.040   0.030  -0.015
  0.062   0.020  -0.016   0.013   0.059  -0.017   0.011   0.052
  0.043  -0.003   0.002  -0.017   0.045  -0.052  -0.016   0.039
  0.009  -0.017   0.015  -0.017   0.038  -0.024  -0.015   0.030
 -0.003   0.026  -0.026  -0.049  -0.018   0.092  -0.044  -0.015
  0.015  -0.010  -0.072  -0.042   0.011  -0.029  -0.038   0.010
  0.039  -0.029  -0.207  -0.012  -0.040   0.011  -0.009  -0.035
 -0.017  -0.005  -0.051   0.012  -0.026   0.039   0.011  -0.024
 -0.032   0.008   0.041   0.011  -0.047   0.024   0.010  -0.041
  0.050  -0.018  -0.086   0.032   0.018  -0.072   0.029   0.014
 -0.044  -0.014   0.041   0.041  -0.010   0.014   0.040  -0.008
 -0.116  -0.036   0.103   0.009   0.023  -0.010   0.009   0.016
 -0.004  -0.003   0.027  -0.003   0.012  -0.028  -0.001   0.008
  0.047   0.020  -0.007  -0.010   0.047  -0.025  -0.008   0.046
 -0.089  -0.030   0.039  -0.013  -0.017   0.054  -0.008  -0.016
 -0.002  -0.000   0.004  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.026   0.024   0.056
  0.003  -0.001  -0.008   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.015   0.020  -0.020   0.063   0.021  -0.018
 -0.009   0.002   0.025   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.004  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.002   0.010  -0.128  -0.241   0.138  -0.110  -0.217
 -0.007   0.001  -0.006  -0.200  -0.172  -0.183  -0.178  -0.156
 -0.019   0.002  -0.005  -0.110   0.082  -0.200  -0.095   0.074
  0.016   0.004   0.008  -0.183  -0.227   0.065  -0.164  -0.199
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.965   0.003  -0.007  -0.069  -0.148   0.006   0.076   0.156   0.001  -0.002  -0.003  -0.057  -0.166  -0.033   0.074
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.000
  0.002  -0.007  -0.001   3.306   0.951   0.254  -1.397  -1.018  -0.271   0.039   0.026   0.007  -0.058  -0.045   0.014  -0.037
 -0.001  -0.069  -0.000   0.951   4.112  -0.080  -1.018  -2.259   0.085   0.026   0.061  -0.002  -0.080   0.014   0.047  -0.113
  0.003  -0.148  -0.001   0.254  -0.080   3.774  -0.271   0.086  -1.893   0.007  -0.002   0.052   0.047   0.092   0.001   0.029
 -0.002   0.006   0.001  -1.397  -1.018  -0.271   1.497   1.088   0.288  -0.038  -0.027  -0.007   0.063   0.049  -0.015   0.040
  0.001   0.076   0.000  -1.018  -2.259   0.086   1.088   2.416  -0.091  -0.027  -0.062   0.002   0.087  -0.017  -0.052   0.123
 -0.003   0.156   0.001  -0.271   0.085  -1.893   0.288  -0.091   2.020  -0.007   0.002  -0.053  -0.051  -0.098   0.001  -0.030
 -0.000   0.001  -0.000   0.039   0.026   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002  -0.000   0.026   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.002  -0.000
 -0.001  -0.057   0.000  -0.058  -0.080   0.047   0.063   0.087  -0.051  -0.002  -0.003   0.001   2.012  -0.067  -0.048  -0.048
 -0.002  -0.166   0.002  -0.045   0.014   0.092   0.049  -0.017  -0.098  -0.001   0.001   0.002  -0.067   1.801  -0.166  -0.180
 -0.001  -0.033   0.001   0.014   0.047   0.001  -0.015  -0.052   0.001   0.001   0.003  -0.002  -0.048  -0.166   1.906  -0.141
  0.000   0.074   0.000  -0.037  -0.113   0.029   0.040   0.123  -0.030  -0.002  -0.003  -0.000  -0.048  -0.180  -0.141   1.870
 -0.001  -0.114   0.000  -0.083   0.024   0.055   0.091  -0.025  -0.062  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.027   0.000   0.050   0.061   0.010  -0.055  -0.066  -0.011   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.101   0.000  -0.004  -0.061   0.053   0.005   0.067  -0.058  -0.000  -0.002   0.002   0.010  -0.024   0.018   0.017
 -0.000   0.035   0.000  -0.033  -0.094   0.072   0.036   0.103  -0.079  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.012  -0.000   0.055   0.053   0.088  -0.059  -0.057  -0.096   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.019   0.049  -0.120  -0.021  -0.054   0.131   0.001   0.001  -0.003  -0.006  -0.015  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.008   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.005   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.002  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.017   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.008  -0.025  -0.000  -0.007   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.021  -0.037  -0.046   0.023   0.030   0.038  -0.001  -0.001  -0.001  -0.000  -0.004  -0.003  -0.004
 -0.001   0.022   0.000  -0.070  -0.126  -0.006   0.068   0.116   0.004  -0.002  -0.003  -0.000   0.003   0.007   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.007  -0.021  -0.006   0.004   0.018   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.014   0.001   0.010   0.013  -0.003  -0.000  -0.000   0.000  -0.001  -0.001  -0.002   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.044  -0.046  -0.036  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.026  -0.045  -0.015  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.019  -0.001   0.002  -0.034   0.090  -0.003   0.037  -0.100   0.000  -0.001   0.003  -0.016  -0.065  -0.056  -0.069
  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   0.002   0.000   0.010  -0.004   0.021  -0.002   0.010  -0.021   0.001   0.001   0.001   0.006  -0.016  -0.007  -0.024
 -0.001  -0.034   0.000  -0.004   0.045  -0.074   0.010  -0.036   0.082   0.001   0.003  -0.002   0.012   0.077   0.061   0.077
  0.002   0.090   0.000   0.021  -0.074   0.179  -0.021   0.082  -0.188   0.001  -0.002   0.007  -0.049  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.002   0.010  -0.021  -0.008  -0.017   0.020  -0.000  -0.000  -0.001  -0.007   0.017   0.008   0.027
  0.001   0.037  -0.000   0.010  -0.036   0.082  -0.017   0.025  -0.092  -0.000  -0.002   0.003  -0.013  -0.084  -0.066  -0.083
 -0.003  -0.100   0.000  -0.021   0.082  -0.188   0.020  -0.092   0.196  -0.001   0.003  -0.007   0.054   0.191   0.157   0.186
  0.000   0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.003
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.006   0.012  -0.049  -0.007  -0.013   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.065   0.001  -0.016   0.077  -0.177   0.017  -0.084   0.191  -0.001   0.003  -0.006   0.058   0.207   0.156   0.182
 -0.000  -0.056   0.000  -0.007   0.061  -0.144   0.008  -0.066   0.157  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.024   0.077  -0.172   0.027  -0.083   0.186  -0.001   0.003  -0.006   0.050   0.182   0.139   0.164
  0.000   0.071  -0.000   0.018  -0.076   0.175  -0.020   0.082  -0.190   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.012  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.002   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.029
 -0.000  -0.009   0.000  -0.002   0.009  -0.023   0.002  -0.010   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.000   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000  -0.000  -0.003  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.3037: real time      0.3047
    STRESS:  cpu time      2.9858: real time      2.9942
    FORCOR:  cpu time      0.4878: real time      0.4892
    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  1009.48735  1009.48735  1009.48735
  Ewald     162.58875 -1268.54425 -4588.69813 -1693.16541   -85.91543 -3635.06321
  Hartree 23052.62404 21968.17731 18955.47585 -1603.96781  -227.35068 -3318.46584
  E(xc)   -4576.31124 -4575.53047 -4574.93415     0.05619    -0.29876    -0.22865
  Local  -38611.11064-36121.07013-29773.44771  3305.47004   333.85331  6945.85396
  n-local   469.81241   447.64576   442.57925    -1.45570     7.27682     0.43584
  augment  3752.12097  3759.27923  3754.90171    -2.30497    -7.64623     0.56221
  Kinetic 14740.86025 14780.57995 14774.15257    -4.55150   -20.02595     6.87504
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07189     0.02474    -0.48326     0.08084    -0.10691    -0.03066
  in kB       0.05079     0.01748    -0.34146     0.05712    -0.07554    -0.02166
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.53
      direct lattice vectors                 reciprocal lattice vectors
    13.934303836  0.059124489  0.103657105     0.071590957  0.042102918 -0.000573627
    -6.910421220 11.749849620 -0.036105116    -0.000359931  0.084895667 -0.000038820
     0.106718886  0.006769973 13.815841410    -0.000538071 -0.000094030  0.072384883

  length of vectors
    13.934814814 13.631367911 13.816255231     0.083055704  0.084896439  0.072386944


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.415E+02 -.608E+01   0.206E+03 0.437E+02 0.679E+01   -.877E+01 -.224E+01 -.717E+00
   0.211E+03 -.383E+02 0.295E+03   -.209E+03 0.433E+02 -.289E+03   -.173E+01 -.510E+01 -.637E+01
   -.249E+02 -.315E+03 -.223E+03   0.263E+02 0.324E+03 0.230E+03   -.137E+01 -.866E+01 -.679E+01
   -.563E+03 0.390E+02 0.493E+03   0.579E+03 -.418E+02 -.511E+03   -.164E+02 0.280E+01 0.177E+02
   0.152E+03 0.244E+03 -.189E+03   -.152E+03 -.244E+03 0.188E+03   -.359E+00 0.895E-01 0.867E+00
   -.911E+01 -.305E+03 -.257E+03   0.629E+01 0.304E+03 0.258E+03   0.285E+01 0.688E+00 -.114E+01
   0.262E+03 0.837E+02 -.157E+03   -.253E+03 -.929E+02 0.154E+03   -.895E+01 0.920E+01 0.356E+01
   0.668E+02 0.247E+03 0.423E+03   -.763E+02 -.241E+03 -.416E+03   0.952E+01 -.564E+01 -.674E+01
   -.405E+02 0.346E+03 0.258E+03   0.402E+02 -.346E+03 -.256E+03   0.276E+00 -.747E+00 -.183E+01
   -.213E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.417E+00 0.843E+01 0.177E+01
   -.335E+02 0.298E+03 0.255E+03   0.419E+02 -.302E+03 -.252E+03   -.846E+01 0.406E+01 -.322E+01
   -.295E+03 0.431E+02 -.275E+03   0.294E+03 -.465E+02 0.267E+03   0.124E+01 0.344E+01 0.787E+01
   -.452E+02 -.262E+03 -.162E+03   0.414E+02 0.259E+03 0.165E+03   0.382E+01 0.373E+01 -.351E+01
   -.172E+02 0.208E+03 0.216E+03   0.137E+02 -.208E+03 -.214E+03   0.346E+01 -.182E+00 -.154E+01
   -.177E+03 -.283E+03 0.217E+03   0.177E+03 0.280E+03 -.220E+03   -.332E+00 0.348E+01 0.299E+01
   0.566E+02 0.226E+03 0.334E+03   -.552E+02 -.229E+03 -.334E+03   -.140E+01 0.345E+01 -.334E+00
   -.220E+03 0.120E+03 -.222E+03   0.218E+03 -.119E+03 0.228E+03   0.129E+01 -.699E+00 -.596E+01
   -.143E+03 -.712E+02 -.277E+03   0.144E+03 0.705E+02 0.273E+03   -.596E+00 0.646E+00 0.471E+01
   0.357E+03 -.487E+02 0.222E+03   -.360E+03 0.528E+02 -.211E+03   0.255E+01 -.406E+01 -.111E+02
   0.197E+03 -.767E+01 0.161E+03   -.196E+03 0.127E+02 -.165E+03   -.780E+00 -.498E+01 0.323E+01
   0.315E+02 -.295E+03 -.218E+03   -.426E+02 0.295E+03 0.223E+03   0.111E+02 0.174E-01 -.508E+01
   0.196E+03 0.182E+03 -.166E+03   -.199E+03 -.174E+03 0.170E+03   0.240E+01 -.822E+01 -.351E+01
   0.114E+00 -.267E+03 -.292E+03   0.468E+00 0.266E+03 0.289E+03   -.579E+00 0.116E+01 0.346E+01
   0.131E+03 0.167E+02 -.756E+02   -.130E+03 -.117E+02 0.751E+02   -.126E+00 -.520E+01 0.581E+00
   0.111E+03 0.518E+02 -.107E+03   -.110E+03 -.553E+02 0.104E+03   -.121E+01 0.363E+01 0.306E+01
   -.119E+03 -.822E+02 -.103E+03   0.120E+03 0.886E+02 0.104E+03   -.736E+00 -.662E+01 -.116E+01
   0.868E+02 -.858E+02 0.104E+03   -.877E+02 0.855E+02 -.102E+03   0.926E+00 0.218E+00 -.308E+01
   0.882E+02 -.746E+02 0.120E+03   -.876E+02 0.756E+02 -.124E+03   -.601E+00 -.108E+01 0.513E+01
   -.629E+02 0.763E+02 -.161E+03   0.645E+02 -.754E+02 0.160E+03   -.171E+01 -.935E+00 0.147E+01
   -.103E+03 0.720E+02 -.111E+03   0.103E+03 -.697E+02 0.110E+03   -.187E+00 -.236E+01 0.107E+01
   -.656E+02 0.886E+02 -.110E+03   0.655E+02 -.896E+02 0.108E+03   0.113E+00 0.102E+01 0.212E+01
   0.119E+03 0.201E+03 0.740E+02   -.121E+03 -.196E+03 -.766E+02   0.152E+01 -.517E+01 0.265E+01
   -.114E+02 -.564E+02 -.240E+02   0.686E+01 0.559E+02 0.290E+02   0.482E+01 0.473E+00 -.503E+01
   -.149E+03 -.325E+02 0.799E+02   0.154E+03 0.305E+02 -.791E+02   -.519E+01 0.205E+01 -.807E+00
   -.113E+03 -.486E+02 0.909E+02   0.114E+03 0.500E+02 -.915E+02   -.729E+00 -.148E+01 0.613E+00
   0.573E+02 -.811E+02 0.117E+03   -.566E+02 0.756E+02 -.123E+03   -.766E+00 0.573E+01 0.572E+01
   0.946E+02 0.453E+02 -.212E+02   -.926E+02 -.461E+02 0.250E+02   -.211E+01 0.747E+00 -.396E+01
   -.103E+03 0.191E+03 -.119E+03   0.137E+03 -.192E+03 0.121E+03   -.344E+02 0.106E+01 -.206E+01
   -.176E+03 0.210E+03 -.116E+03   0.193E+03 -.226E+03 0.112E+03   -.164E+02 0.166E+02 0.312E+01
   0.778E+02 -.133E+03 -.292E+03   -.580E+02 0.141E+03 0.317E+03   -.199E+02 -.755E+01 -.251E+02
   -.826E+02 -.152E+03 0.327E+03   0.104E+03 0.146E+03 -.349E+03   -.211E+02 0.606E+01 0.225E+02
   0.260E+03 0.256E+02 0.508E+03   -.255E+03 0.133E+01 -.545E+03   -.545E+01 -.270E+02 0.375E+02
   0.566E+02 -.146E+03 -.383E+03   -.361E+02 0.154E+03 0.411E+03   -.206E+02 -.826E+01 -.285E+02
   -.136E+03 -.109E+03 0.307E+03   0.166E+03 0.893E+02 -.322E+03   -.294E+02 0.195E+02 0.148E+02
   -.129E+03 -.230E+03 -.254E+03   0.143E+03 0.247E+03 0.262E+03   -.132E+02 -.172E+02 -.858E+01
   0.167E+03 -.202E+03 0.139E+03   -.184E+03 0.218E+03 -.139E+03   0.171E+02 -.161E+02 -.916E+00
   0.148E+03 -.231E+03 0.572E+02   -.159E+03 0.249E+03 -.474E+02   0.115E+02 -.181E+02 -.976E+01
   -.243E+03 -.429E+02 -.207E+03   0.250E+03 0.324E+02 0.216E+03   -.769E+01 0.105E+02 -.915E+01
   -.607E+02 -.154E+03 0.350E+03   0.826E+02 0.145E+03 -.374E+03   -.219E+02 0.971E+01 0.241E+02
   0.112E+03 0.104E+03 -.389E+03   -.127E+03 -.904E+02 0.419E+03   0.149E+02 -.139E+02 -.301E+02
   0.402E+02 0.125E+03 0.184E+03   -.703E+02 -.138E+03 -.199E+03   0.302E+02 0.121E+02 0.147E+02
   0.750E+02 0.136E+03 -.379E+03   -.972E+02 -.129E+03 0.406E+03   0.223E+02 -.634E+01 -.272E+02
   -.196E+03 0.179E+03 0.316E+03   0.192E+03 -.195E+03 -.339E+03   0.387E+01 0.159E+02 0.235E+02
   0.883E+02 0.138E+03 -.299E+03   -.111E+03 -.129E+03 0.317E+03   0.228E+02 -.884E+01 -.186E+02
   -.580E+02 0.172E+03 0.334E+03   0.382E+02 -.184E+03 -.359E+03   0.199E+02 0.127E+02 0.251E+02
   0.360E+02 -.264E+03 0.367E+02   -.492E+02 0.273E+03 -.355E+02   0.133E+02 -.834E+01 -.124E+01
   -.948E+02 -.197E+03 -.164E+03   0.940E+02 0.203E+03 0.177E+03   0.818E+00 -.610E+01 -.125E+02
   0.419E+03 -.522E+02 0.204E+03   -.449E+03 0.380E+02 -.213E+03   0.307E+02 0.142E+02 0.100E+02
   -.112E+03 0.367E+03 -.472E+02   0.137E+03 -.386E+03 0.626E+02   -.258E+02 0.189E+02 -.154E+02
   -.466E+03 -.260E+03 -.110E+03   0.463E+03 0.292E+03 0.137E+03   0.301E+01 -.327E+02 -.271E+02
   0.351E+03 0.764E+02 0.143E+03   -.375E+03 -.103E+03 -.148E+03   0.244E+02 0.271E+02 0.545E+01
   -.190E+03 0.311E+03 0.826E+02   0.224E+03 -.325E+03 -.851E+02   -.339E+02 0.134E+02 0.252E+01
   0.418E+03 0.396E+02 -.131E+03   -.440E+03 -.418E+02 0.144E+03   0.225E+02 0.228E+01 -.130E+02
   0.594E+01 0.374E+03 -.125E+03   0.107E+02 -.389E+03 0.151E+03   -.167E+02 0.149E+02 -.255E+02
   0.756E+02 -.364E+03 0.485E+02   -.984E+02 0.378E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.886E+02 -.122E+02   0.422E+03 -.737E+02 -.148E+01   -.259E+02 -.150E+02 0.137E+02
   0.143E+03 -.336E+03 -.468E+00   -.174E+03 0.350E+03 -.832E+01   0.310E+02 -.146E+02 0.881E+01
   0.754E+02 -.376E+03 0.101E+03   -.101E+03 0.394E+03 -.123E+03   0.257E+02 -.175E+02 0.218E+02
   -.317E+03 -.898E+02 -.210E+03   0.336E+03 0.121E+03 0.219E+03   -.189E+02 -.309E+02 -.983E+01
   -.220E+03 -.127E+03 -.161E+03   0.232E+03 0.150E+03 0.157E+03   -.123E+02 -.223E+02 0.426E+01
   0.285E+03 0.397E+03 -.192E+03   -.288E+03 -.432E+03 0.204E+03   0.351E+01 0.351E+02 -.113E+02
   0.621E+02 0.215E+03 0.111E+03   -.607E+02 -.221E+03 -.119E+03   -.138E+01 0.563E+01 0.771E+01
   0.624E+02 0.115E+03 0.237E+03   -.819E+02 -.103E+03 -.241E+03   0.196E+02 -.116E+02 0.371E+01
   -.982E+02 -.229E+03 -.429E+03   0.108E+03 0.237E+03 0.453E+03   -.956E+01 -.773E+01 -.241E+02
   -.541E+02 -.344E+03 -.327E+03   0.567E+02 0.359E+03 0.340E+03   -.263E+01 -.151E+02 -.135E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.728E+01 0.297E+03 0.277E+03   -.304E+02 -.316E+03 -.297E+03   0.232E+02 0.196E+02 0.199E+02
   0.945E+01 0.837E+02 0.128E+03   -.153E+00 -.124E+03 -.130E+03   -.933E+01 0.401E+02 0.211E+01
   0.237E+02 0.222E+03 -.394E+03   -.317E+02 -.221E+03 0.427E+03   0.808E+01 -.168E+01 -.324E+02
   0.460E+02 0.320E+03 0.384E+03   -.496E+02 -.333E+03 -.402E+03   0.361E+01 0.132E+02 0.180E+02
   0.235E+03 -.588E+01 -.255E+03   -.242E+03 -.165E+02 0.284E+03   0.670E+01 0.225E+02 -.288E+02
   -.165E+03 -.121E+03 0.314E+03   0.187E+03 0.993E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.385E+03   0.170E+03 0.162E+03 -.415E+03   -.207E+02 0.895E+01 0.308E+02
   -.144E+02 -.908E+02 -.401E+03   0.362E+02 0.877E+02 0.428E+03   -.219E+02 0.310E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.950E+01 0.113E+02 0.257E+02
   0.209E+03 -.180E+02 0.297E+03   -.205E+03 0.397E+02 -.314E+03   -.394E+01 -.218E+02 0.166E+02
   -.129E+03 0.317E+02 -.403E+03   0.124E+03 -.513E+02 0.427E+03   0.545E+01 0.197E+02 -.235E+02
   0.225E+03 -.409E+02 0.248E+03   -.223E+03 0.688E+02 -.253E+03   -.160E+01 -.280E+02 0.538E+01
   0.197E+03 0.832E+02 0.296E+03   -.195E+03 -.707E+02 -.308E+03   -.184E+01 -.125E+02 0.124E+02
   -.202E+03 0.399E+02 -.301E+03   0.197E+03 -.659E+02 0.316E+03   0.535E+01 0.260E+02 -.145E+02
   -.288E+03 0.340E+02 -.276E+03   0.292E+03 -.594E+02 0.284E+03   -.444E+01 0.255E+02 -.871E+01
   0.119E+03 -.405E+03 -.170E+02   -.122E+03 0.427E+03 0.207E+02   0.255E+01 -.222E+02 -.364E+01
   0.224E+03 -.440E+03 0.456E+02   -.233E+03 0.464E+03 -.485E+02   0.825E+01 -.235E+02 0.285E+01
   0.103E+03 0.150E+03 -.648E+02   -.101E+03 -.153E+03 0.422E+02   -.200E+01 0.246E+01 0.227E+02
   -.862E+02 -.203E+03 -.200E+03   0.776E+02 0.224E+03 0.174E+03   0.859E+01 -.209E+02 0.260E+02
   0.735E+02 0.782E+02 -.544E+02   -.682E+02 -.673E+02 0.284E+02   -.524E+01 -.109E+02 0.261E+02
   0.295E+03 0.287E+03 0.990E+02   -.312E+03 -.296E+03 -.111E+03   0.170E+02 0.947E+01 0.118E+02
   -.323E+03 -.676E+02 -.355E+02   0.345E+03 0.791E+02 0.125E+02   -.213E+02 -.115E+02 0.231E+02
   -.358E+03 -.128E+03 -.240E+02   0.377E+03 0.144E+03 0.289E+00   -.183E+02 -.160E+02 0.238E+02
   -.162E+02 -.257E+03 -.850E+02   0.155E+02 0.276E+03 0.629E+02   0.681E+00 -.188E+02 0.222E+02
   0.311E+03 0.741E+02 0.329E+02   -.326E+03 -.863E+02 -.674E+01   0.149E+02 0.122E+02 -.263E+02
   -.183E+02 0.234E+03 -.297E+02   0.224E+02 -.228E+03 0.517E+02   -.404E+01 -.624E+01 -.221E+02
   0.306E+03 0.107E+03 0.172E+03   -.322E+03 -.121E+03 -.167E+03   0.170E+02 0.146E+02 -.505E+01
   0.301E+03 0.487E+01 0.445E+02   -.330E+03 -.149E+02 -.479E+02   0.290E+02 0.101E+02 0.343E+01
   -.239E+03 0.453E+03 -.758E+02   0.248E+03 -.476E+03 0.841E+02   -.914E+01 0.234E+02 -.831E+01
   -.636E+02 0.450E+03 0.343E+02   0.674E+02 -.476E+03 -.294E+02   -.389E+01 0.265E+02 -.493E+01
   -.180E+03 -.261E+03 0.114E+02   0.198E+03 0.274E+03 0.167E+02   -.183E+02 -.130E+02 -.283E+02
   -.180E+03 -.241E+03 0.551E+02   0.182E+03 0.255E+03 -.320E+02   -.120E+01 -.137E+02 -.232E+02
   -.436E+02 -.997E+02 0.587E+02   0.389E+02 0.881E+02 -.397E+02   0.468E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.786E+01 0.720E+01 0.427E+02   -.526E-12 -.938E-12 -.118E-11   0.801E+01 -.706E+01 -.425E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05503      7.24794      7.98488         0.005690     -0.017246     -0.009313
     -1.22612      2.72018     12.19572         0.004671     -0.016361     -0.025192
     -1.59081      2.77433      1.44023        -0.007305      0.004797     -0.018181
      3.20212     10.20250      5.68402        -0.005253     -0.012236      0.009051
      4.01820      3.78638      6.27049        -0.001004     -0.014155     -0.002161
     -1.33922     10.57593     10.70856         0.020483      0.008139      0.041190
      5.22006      9.27804      1.67039         0.009310      0.003179     -0.017633
      8.37962      1.35830      2.98918        -0.003570      0.004621      0.001500
      8.67081      9.03871     12.59218        -0.002991      0.002035     -0.003424
     -3.77116     11.62656     12.57302        -0.000461      0.010799     -0.002775
      5.59824      8.99870     12.37343        -0.024277      0.012261      0.013991
      8.37007      9.19819      1.75810         0.008734      0.005924     -0.011722
      1.44285      2.74814      1.70079        -0.007723     -0.000795     -0.007905
     -1.33625      5.10452      7.51383        -0.012742     -0.003324      0.006755
      9.85579      4.08132      3.20860         0.012354      0.000611      0.001860
      5.43041      1.41879      2.94908        -0.004018     -0.006704     -0.008880
      1.68986      5.29465     10.76469        -0.012010     -0.018824      0.009972
      8.60575      1.25666      5.88333         0.004839      0.003073     -0.008172
     -1.54368     10.53408      7.69789        -0.003576     -0.001353     -0.011811
      5.35247      6.79357      3.36434         0.001650     -0.003326     -0.002477
      1.77261     10.63218     10.85567        -0.004588      0.011964     -0.004757
     -2.79330      7.90171     10.64775         0.009772     -0.004911     -0.003043
      8.62632      6.30138      6.38416         0.002176     -0.002986     -0.000472
     -1.37487      5.22399     10.73626         0.003660     -0.022616      0.006490
      5.66717      1.34169      6.15433        -0.015411      0.029454     -0.025777
      5.59672      6.50667      6.54126        -0.015526      0.059694      0.028390
     -2.92266      7.69976      7.49318        -0.003705     -0.061851      0.003082
      3.78708      4.01050      3.18793         0.005287     -0.004754      0.009637
      3.11317      8.00641     10.97408        -0.021942      0.032820     -0.008693
     10.31324      3.84606      6.24220        -0.003761      0.021353     -0.019526
      2.99180      0.08524      1.87329        -0.014483      0.030658      0.018275
      1.69591      4.99427      7.47884        -0.001773     -0.000807      0.010313
      1.64789     10.37851      7.67251         0.105473      0.006914      0.094294
      1.79861      2.65756     12.28757        -0.002408      0.006395      0.002962
      8.33099      6.57348      3.20801        -0.011031      0.006253      0.007078
     11.13910      0.06967     12.18106        -0.054499      0.004454     -0.019338
     10.83677      0.22541      1.37848         0.014566      0.012870     -0.021556
     12.04430      1.15386      1.44830        -0.003836     -0.001672     -0.019206
     -1.42877      8.95390     10.55724        -0.000395     -0.002432      0.001418
      0.03598      5.37655     11.29341        -0.004230     -0.006099      0.010195
     -1.88423      6.66567      6.97452         0.001873     -0.006670      0.000137
      2.21169      6.19100      6.69599         0.012481      0.004626      0.020510
      7.09038      1.48598      6.71991         0.003223     -0.010207      0.004945
      5.18359     10.71337     11.87376         0.000588     -0.015912     -0.020013
      6.71787      9.72813      1.94056         0.000254      0.011109      0.034579
     -5.13516     10.60391     12.58116        -0.004552     -0.004142     -0.002639
      8.61287      2.88509      3.39505         0.001108     -0.007209      0.008843
      4.97652      5.03929      6.57254         0.020068      0.000166      0.012765
      4.75560      3.01415      2.57541        -0.000542      0.005352     -0.005630
      2.36535      9.17713     11.63878         0.005791     -0.006718     -0.019573
      0.21202     10.16709      7.36429        -0.033402      0.001460     -0.030108
      9.28656      4.76248      6.91409         0.002358     -0.004251      0.005836
      0.30766      2.39978     11.78917        -0.012475     -0.000381     -0.012789
      1.97439      1.18806      2.23136         0.007261     -0.010456      0.000283
      6.89835      6.36795      2.68340         0.002453      0.003969     -0.007574
     11.08759      3.48329      2.19741        -0.003465     -0.005516     -0.002874
     -2.35907     11.15383     11.77960         0.002724     -0.000433     -0.029176
     -1.89333      3.81092     11.19970        -0.010420     -0.004764     -0.001383
     11.61910      3.86159      7.02967         0.004959     -0.010319      0.006697
      4.82736      7.40324      7.47440         0.044943     -0.036529     -0.029539
     -1.85734     11.75908      6.46105        -0.000142     -0.008670     -0.013838
      4.58156      8.01185     11.32986        -0.015591     -0.004413      0.007916
      4.65822      8.21447      2.72707        -0.002019      0.004684      0.003035
      4.20625      0.21987      2.81037         0.003906      0.007049      0.005085
     -4.22430      7.52860      6.69898         0.004450     -0.004866     -0.009106
      2.31415      3.84702     11.48455         0.000869      0.004657     -0.005440
      2.41907      3.94020      2.55085         0.001327     -0.001942      0.000228
      9.88766      0.10939     11.34705         0.011162      0.006729      0.006018
      8.75929      8.01349      3.03194         0.000551     -0.010790      0.004616
      2.33279     11.47333      6.67466         0.006428     -0.007000      0.003160
      2.65061      3.78324      7.16632        -0.007450      0.005317      0.016985
     -4.15577      8.37974     11.49610        -0.001962      0.000817      0.013481
      9.57789      0.85981      1.92184        -0.006258      0.009788     -0.000044
     -0.19729      2.96071      2.14544         0.005818     -0.002394      0.010182
      0.17159     11.00138     11.12530        -0.021411     -0.000219     -0.005035
     -2.29699      6.27787     11.25357        -0.013032      0.006407      0.001533
      0.29355      4.61500      7.06353         0.018928     -0.008812      0.001971
      2.48889      9.24189      6.91853         0.002749      0.017354     -0.000528
      4.79330      2.46313      6.80706         0.006207     -0.015909      0.002106
      7.20256      8.67520     12.02114         0.015462      0.002565     -0.016202
      4.22002     10.66407      2.02251         0.002974      0.001253      0.017290
      2.59882      1.44864     11.94197         0.003914     -0.010116     -0.004493
      9.27224      5.58068      2.52701        -0.001546     -0.004826     -0.009159
      7.01642      6.37625      7.05604        -0.014975      0.011070      0.005422
      6.97999      1.08655      2.28579         0.004707      0.003766     -0.012777
     -2.37917      9.09816      7.21222         0.018345      0.014257     -0.019215
      2.51168      6.66370     11.39681        -0.016616      0.014747      0.001752
      4.29989      5.42006      3.14580        -0.004097     -0.002763     -0.008635
     11.83999      1.42807     12.03035         0.000211      0.002780      0.012169
     -4.53048     10.48279      2.08378         0.004142     -0.006813      0.012968
      9.80465      2.39851      6.29101        -0.007516     -0.008100     -0.005089
     -1.38376      3.20821     13.68769         0.009199      0.011359      0.016936
     -1.66061     11.20415      9.23200         0.007833     -0.014681     -0.026758
     -1.31163      5.13730      9.22998         0.004455     -0.009022     -0.009295
      2.89466      8.22802      9.47389        -0.004794      0.033334      0.069693
      5.72110      1.61016      4.67630         0.012095      0.009769      0.008678
      4.86683      8.93599      0.15910         0.026791      0.022073      0.016713
      3.47830      0.31109      0.45019         0.001039     -0.003756     -0.009197
     10.57383      4.29412      4.81228         0.000520      0.000291      0.007655
      5.51643      6.98799      5.10697         0.001274     -0.011894      0.029779
     -3.20343      7.46814      8.96079         0.003026      0.007807     -0.004401
      1.80264      5.26192      8.99304        -0.006719     -0.001253     -0.020034
      3.59624      3.63001      4.72166         0.005796      0.006064     -0.006629
      3.68945     11.74146     13.64351        -0.001201     -0.019931      0.001570
      8.73204      8.44243      0.27548        -0.020230      0.010356      0.009213
      8.62387      0.48070      4.34445        -0.008133     -0.005933     -0.001710
      2.06180     10.70690      9.05526        -0.022212     -0.016367     -0.041063
      1.73759      2.98166     13.77268        -0.010134     -0.001967     -0.001370
      8.33328      6.21308      4.70038        -0.009511     -0.010846     -0.013868
 -----------------------------------------------------------------------------------
    total drift:                                0.154929      0.146765      0.228900


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85930692 eV

  energy  without entropy=    -1001.85930692  energy(sigma->0) =    -1001.85930692
 
 d Force = 0.3339668E-03[-0.650E-03, 0.132E-02]  d Energy =-0.1299795E-03 0.464E-03
 d Force = 0.2126068E+01[ 0.210E+01, 0.215E+01]  d Ewald  = 0.2402403E+01-0.276E+00


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


    POTLOK:  cpu time      2.3030: real time      2.3123


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


 stress matrix after NEB project (eV)
      0.07189      0.07822     -0.03066
      0.08084      0.02474     -0.10805
     -0.03129     -0.10691     -0.48326
  FORCES: max atom, RMS     0.141647    0.027630
  FORCE total and by dimension    0.288469    0.105473
  Stress total and by dimension    0.526309    0.483264
 Conjugate gradient step on ions:
 trial-energy change:    0.000130  1 .order   -0.000363   -0.001345    0.000619
  (g-gl).g = 0.140E-02      g.g   = 0.158E-02  gl.gl    = 0.108E-01
 g(Force)  = 0.154E-02   g(Stress)= 0.391E-04 ortho     = 0.185E-03
 gamma     =   0.12904
 trial     =   0.83789
 opt step  =   0.28879  (harmonic =   0.57373) maximal distance =0.00098452
 next E    = -1001.859648   (d E  =  -0.00021)


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


    WAVPRE:  cpu time      0.0195: real time      0.0198
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44332.67 KBytes
  max/ min on nodes  :       1655.43        994.17

    ORTHCH:  cpu time      0.1766: real time      0.1770
    POTLOK:  cpu time      2.3289: real time      2.3355
    EDDIAG:  cpu time      0.5939: real time      0.5954
     LOOP+:  cpu time     81.4114: real time     81.6493


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      3.0089: real time      3.0176
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0163: real time      3.0250

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.5098524E-03  (-0.3805057E-01)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9455035 magnetization       0.6297289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63975.12193983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18588764
  PAW double counting   =     84641.01046150   -92077.84493434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21690.01077035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85880563 eV

  energy without entropy =    -1001.85880563  energy(sigma->0) =    -1001.85880563


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




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


    TRIAL :  cpu time      3.3350: real time      3.3446
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.3364: real time      3.3461

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.1176555E-02  (-0.1176555E-02)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9455035 magnetization       0.6297289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63975.12193983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18588764
  PAW double counting   =     84641.01046150   -92077.84493434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21690.01194691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85998219 eV

  energy without entropy =    -1001.85998219  energy(sigma->0) =    -1001.85998219


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




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


    TRIAL :  cpu time      3.5619: real time      3.5720
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5630: real time      3.5734

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.1059503E-03  (-0.1059490E-03)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9455035 magnetization       0.6297289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63975.12193983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18588764
  PAW double counting   =     84641.01046150   -92077.84493434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21690.01205286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.86008814 eV

  energy without entropy =    -1001.86008814  energy(sigma->0) =    -1001.86008814


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




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


    TRIAL :  cpu time      2.3147: real time      2.3215
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.3160: real time      2.3230

 eigenvalue-minimisations  :  2060
 total energy-change (2. order) :-0.4749469E-05  (-0.4750303E-05)
 number of electron     770.9999985 magnetization       1.0000002
 augmentation part      163.9455035 magnetization       0.6297289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63975.12193983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18588764
  PAW double counting   =     84641.01046150   -92077.84493434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21690.01205761
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.86009289 eV

  energy without entropy =    -1001.86009289  energy(sigma->0) =    -1001.86009289


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9656: real time      1.9713
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      2.1226: real time      2.1291

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) :-0.1341454E-05  (-0.1341814E-05)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9251971 magnetization       0.6296828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63975.12193983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18588764
  PAW double counting   =     84641.01046150   -92077.84493434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21690.01205895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.86009423 eV

  energy without entropy =    -1001.86009423  energy(sigma->0) =    -1001.86009423


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4816: real time      0.4830
    SETDIJ:  cpu time      1.7560: real time      1.7607
    TRIAL :  cpu time      1.9911: real time      1.9971
    CORREC:  cpu time      3.2122: real time      3.2217
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.5955: real time      7.6175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6058394E-03  (-0.2675055E-04)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9246655 magnetization       0.6296310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63978.72743504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.39040252
  PAW double counting   =     84640.16628399   -92076.33124956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.27998005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85948839 eV

  energy without entropy =    -1001.85948839  energy(sigma->0) =    -1001.85948839


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4910: real time      0.4925
    SETDIJ:  cpu time      2.2935: real time      2.2998
    TRIAL :  cpu time      2.0442: real time      2.0502
    CORREC:  cpu time      3.2293: real time      3.2385
    CHARGE:  cpu time      0.1623: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      8.2213: real time      8.2453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2037293E-04  (-0.6560452E-04)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9281546 magnetization       0.6296124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63978.43438586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.37659958
  PAW double counting   =     84640.09211600   -92076.17142402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.64490423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85950876 eV

  energy without entropy =    -1001.85950876  energy(sigma->0) =    -1001.85950876


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4552
    SETDIJ:  cpu time      1.8468: real time      1.8519
    TRIAL :  cpu time      2.0026: real time      2.0086
    CORREC:  cpu time      3.3024: real time      3.3119
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.7561: real time      7.7785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6207697E-04  (-0.3716307E-04)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9284335 magnetization       0.6296632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.92380267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.34127197
  PAW double counting   =     84640.89667503   -92077.18668866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.90951626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85957084 eV

  energy without entropy =    -1001.85957084  energy(sigma->0) =    -1001.85957084


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4538
    SETDIJ:  cpu time      1.8275: real time      1.8326
    TRIAL :  cpu time      2.0047: real time      2.0106
    CORREC:  cpu time      3.3060: real time      3.3153
    CHARGE:  cpu time      0.1478: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.7398: real time      7.7620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2489708E-04  (-0.1807211E-04)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9266020 magnetization       0.6296595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.74805849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.32651626
  PAW double counting   =     84641.44965262   -92077.82371017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.98648571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85959574 eV

  energy without entropy =    -1001.85959574  energy(sigma->0) =    -1001.85959574


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




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


    POTLOK:  cpu time      0.4427: real time      0.4441
    SETDIJ:  cpu time      1.8860: real time      1.8912
    TRIAL :  cpu time      1.9929: real time      1.9987
    CORREC:  cpu time      3.2385: real time      3.2477
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.7095: real time      7.7319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7478622E-05  (-0.2076725E-04)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9243033 magnetization       0.6296662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.49660507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.31292766
  PAW double counting   =     84641.57647715   -92077.85694901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.31794370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85960322 eV

  energy without entropy =    -1001.85960322  energy(sigma->0) =    -1001.85960322


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5093: real time      0.5106
    SETDIJ:  cpu time      1.8465: real time      1.8516
    TRIAL :  cpu time      1.9909: real time      1.9968
    CORREC:  cpu time      2.7419: real time      2.7494
    CHARGE:  cpu time      0.1580: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.2475: real time      7.2683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936375E-04  ( 0.7280723E-04)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9252022 magnetization       0.6296638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.37054533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30440041
  PAW double counting   =     84641.75586896   -92077.96981779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.50201858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85962258 eV

  energy without entropy =    -1001.85962258  energy(sigma->0) =    -1001.85962258


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4479
    SETDIJ:  cpu time      1.8556: real time      1.8607
    TRIAL :  cpu time      2.0293: real time      2.0352
    CORREC:  cpu time      3.3196: real time      3.3289
    CHARGE:  cpu time      0.1471: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.7994: real time      7.8215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3847123E-04  (-0.1531715E-04)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9251384 magnetization       0.6296429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.41463741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30405281
  PAW double counting   =     84641.78779559   -92078.09618262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.36317918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85966105 eV

  energy without entropy =    -1001.85966105  energy(sigma->0) =    -1001.85966105


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4501
    SETDIJ:  cpu time      1.8284: real time      1.8334
    TRIAL :  cpu time      2.0154: real time      2.0214
    CORREC:  cpu time      2.7109: real time      2.7183
    CHARGE:  cpu time      0.1477: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.1528: real time      7.1731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1925470E-04  ( 0.1984661E-05)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9275127 magnetization       0.6296728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.27831306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29898182
  PAW double counting   =     84641.60369529   -92077.85551159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.55102253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85968031 eV

  energy without entropy =    -1001.85968031  energy(sigma->0) =    -1001.85968031


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4419: real time      0.4432
    SETDIJ:  cpu time      1.8423: real time      1.8472
    TRIAL :  cpu time      1.9723: real time      1.9782
    CORREC:  cpu time      2.7125: real time      2.7200
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.1192: real time      7.1394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2711915E-04  ( 0.2455678E-05)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9305932 magnetization       0.6296849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.35030456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30249727
  PAW double counting   =     84641.45792427   -92077.80682639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.38548776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85970743 eV

  energy without entropy =    -1001.85970743  energy(sigma->0) =    -1001.85970743


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5164: real time      0.5179
    SETDIJ:  cpu time      1.8658: real time      1.8710
    TRIAL :  cpu time      1.9716: real time      1.9776
    CORREC:  cpu time      2.7387: real time      2.7461
    CHARGE:  cpu time      0.1544: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.2479: real time      7.2690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3818801E-04  ( 0.9142208E-05)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9332132 magnetization       0.6296572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.34844496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30403815
  PAW double counting   =     84641.02400887   -92077.44502413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.31681330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85974561 eV

  energy without entropy =    -1001.85974561  energy(sigma->0) =    -1001.85974561


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4587
    SETDIJ:  cpu time      1.9183: real time      1.9236
    TRIAL :  cpu time      2.0003: real time      2.0062
    CORREC:  cpu time      3.3529: real time      3.3624
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.8806: real time      7.9027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2617078E-04  (-0.4470437E-05)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9327994 magnetization       0.6296597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.36086425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30699229
  PAW double counting   =     84640.45630798   -92076.90920317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.27549439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85977178 eV

  energy without entropy =    -1001.85977178  energy(sigma->0) =    -1001.85977178


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4480: real time      0.4490
    SETDIJ:  cpu time      1.8260: real time      1.8310
    TRIAL :  cpu time      1.9701: real time      1.9760
    CORREC:  cpu time      3.2167: real time      3.2258
    EDDIAG:  cpu time      0.5220: real time      0.5237
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      8.1300: real time      8.1539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1065899E-05  (-0.8432455E-06)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9324951 magnetization       0.6296594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.38650488
  Ewald energy   TEWEN  =     -5692.74085673
  -Hartree energ DENC   =    -63977.39817485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30835811
  PAW double counting   =     84640.52817770   -92076.97972396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.24089748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85977072 eV

  energy without entropy =    -1001.85977072  energy(sigma->0) =    -1001.85977072


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


  average scaling for gradient   0.4424


 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 -90.2635       2 -54.0366       3 -52.7417       4 -54.7988       5 -54.5540
       6 -50.7501       7 -51.8872       8 -52.7156       9 -50.1537      10-103.8349
      11-104.3802      12-103.9741      13-105.3713      14-105.9121      15-104.9361
      16-105.4331      17-106.0554      18-106.4579      19-105.4570      20-105.2518
      21-105.5544      22-104.1328      23-105.5272      24 -85.1069      25 -85.5664
      26 -85.1162      27 -84.5610      28 -85.3139      29 -84.4615      30 -84.9053
      31 -83.9987      32 -85.6120      33 -86.5268      34 -85.0376      35 -84.1719
      36 -85.9646      37 -86.3072      38-126.4530      39-122.8213      40-125.3909
      41-124.9935      42-125.3759      43-125.8826      44-125.4366      45-123.3054
      46-122.3559      47-124.1900      48-126.5201      49-125.3197      50-124.8928
      51-126.3699      52-125.1058      53-126.1733      54-124.4693      55-124.5664
      56-124.1172      57-122.5921      58-126.1728      59-125.1938      60-124.9230
      61-125.5108      62-124.5662      63-123.7191      64-124.4758      65-124.8458
      66-125.2383      67-125.2443      68-125.6820      69-124.1873      70-127.7479
      71-126.6088      72-122.4147      73-126.5538      74-124.1353      75-123.1508
      76-124.8286      77-125.7843      78-127.2852      79-126.5678      80-122.4183
      81-126.1303      82-124.6815      83-124.4238      84-125.2263      85-124.0835
      86-124.9604      87-125.0422      88-125.3520      89-126.8147      90-124.1715
      91-125.5708      92-125.5054      93-123.0895      94-125.4446      95-124.9069
      96-125.5896      97-123.4912      98-124.1171      99-124.9817     100-125.2751
     101-124.4620     102-126.0911     103-126.5118     104-127.2975     105-122.1894
     106-124.7586     107-126.3621     108-125.2591     109-124.7317
 
 
 
 E-fermi :  -0.7610     XC(G=0):  -6.7468     alpha+bet : -6.2013

 Fermi energy:        -0.7610262136

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7396      1.00000
      2    -140.5096      1.00000
      3    -139.9839      1.00000
      4    -138.6749      1.00000
      5    -138.6502      1.00000
      6    -137.8201      1.00000
      7    -136.6847      1.00000
      8    -136.0896      1.00000
      9    -118.3460      1.00000
     10    -107.2774      1.00000
     11    -106.8790      1.00000
     12    -106.7340      1.00000
     13    -106.3768      1.00000
     14    -106.3502      1.00000
     15    -106.2803      1.00000
     16    -106.2533      1.00000
     17    -106.1961      1.00000
     18    -106.0740      1.00000
     19    -105.7593      1.00000
     20    -105.2046      1.00000
     21    -104.9552      1.00000
     22    -104.7987      1.00000
     23    -104.6561      1.00000
     24     -95.0309      1.00000
     25     -94.9652      1.00000
     26     -94.8554      1.00000
     27     -94.7332      1.00000
     28     -94.7285      1.00000
     29     -94.7247      1.00000
     30     -94.2276      1.00000
     31     -94.1927      1.00000
     32     -94.1792      1.00000
     33     -92.9518      1.00000
     34     -92.9329      1.00000
     35     -92.8845      1.00000
     36     -92.8480      1.00000
     37     -92.8250      1.00000
     38     -92.8182      1.00000
     39     -92.1144      1.00000
     40     -91.9980      1.00000
     41     -91.9908      1.00000
     42     -90.9115      1.00000
     43     -90.9018      1.00000
     44     -90.8885      1.00000
     45     -90.3112      1.00000
     46     -90.3025      1.00000
     47     -90.2949      1.00000
     48     -74.8754      1.00000
     49     -74.3562      1.00000
     50     -73.3146      1.00000
     51     -67.0774      1.00000
     52     -66.9865      1.00000
     53     -66.9520      1.00000
     54     -66.6296      1.00000
     55     -66.6118      1.00000
     56     -66.5834      1.00000
     57     -66.4908      1.00000
     58     -66.4590      1.00000
     59     -66.4405      1.00000
     60     -66.1621      1.00000
     61     -66.1117      1.00000
     62     -66.0969      1.00000
     63     -66.0852      1.00000
     64     -66.0626      1.00000
     65     -66.0543      1.00000
     66     -66.0402      1.00000
     67     -66.0333      1.00000
     68     -66.0116      1.00000
     69     -65.9816      1.00000
     70     -65.9490      1.00000
     71     -65.9425      1.00000
     72     -65.9337      1.00000
     73     -65.9303      1.00000
     74     -65.8983      1.00000
     75     -65.8372      1.00000
     76     -65.8110      1.00000
     77     -65.7614      1.00000
     78     -65.5072      1.00000
     79     -65.4838      1.00000
     80     -65.4726      1.00000
     81     -64.9862      1.00000
     82     -64.9328      1.00000
     83     -64.8761      1.00000
     84     -64.7311      1.00000
     85     -64.6890      1.00000
     86     -64.6314      1.00000
     87     -64.5580      1.00000
     88     -64.5362      1.00000
     89     -64.4858      1.00000
     90     -64.4292      1.00000
     91     -64.3885      1.00000
     92     -64.3367      1.00000
     93     -26.3138      1.00000
     94     -25.9917      1.00000
     95     -25.2222      1.00000
     96     -24.9803      1.00000
     97     -24.9600      1.00000
     98     -24.6882      1.00000
     99     -24.6553      1.00000
    100     -24.4850      1.00000
    101     -24.3531      1.00000
    102     -24.2664      1.00000
    103     -23.9316      1.00000
    104     -23.8228      1.00000
    105     -23.7584      1.00000
    106     -23.7022      1.00000
    107     -23.5503      1.00000
    108     -23.5160      1.00000
    109     -23.4043      1.00000
    110     -23.3773      1.00000
    111     -23.3353      1.00000
    112     -23.1180      1.00000
    113     -23.0926      1.00000
    114     -22.9885      1.00000
    115     -22.9134      1.00000
    116     -22.7102      1.00000
    117     -22.6795      1.00000
    118     -22.5722      1.00000
    119     -22.5284      1.00000
    120     -22.3779      1.00000
    121     -22.3389      1.00000
    122     -22.3085      1.00000
    123     -22.3016      1.00000
    124     -22.2221      1.00000
    125     -22.1296      1.00000
    126     -22.0549      1.00000
    127     -22.0438      1.00000
    128     -22.0064      1.00000
    129     -21.9222      1.00000
    130     -21.8879      1.00000
    131     -21.8251      1.00000
    132     -21.7686      1.00000
    133     -21.7343      1.00000
    134     -21.6842      1.00000
    135     -21.6152      1.00000
    136     -21.6021      1.00000
    137     -21.5390      1.00000
    138     -21.5051      1.00000
    139     -21.4719      1.00000
    140     -21.3910      1.00000
    141     -21.3484      1.00000
    142     -21.2947      1.00000
    143     -21.2001      1.00000
    144     -21.1435      1.00000
    145     -21.0792      1.00000
    146     -21.0246      1.00000
    147     -21.0031      1.00000
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    520       9.7785      0.00000
 Fermi energy:        -0.7610262136

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7397      1.00000
      2    -140.5096      1.00000
      3    -139.9839      1.00000
      4    -138.6749      1.00000
      5    -138.6502      1.00000
      6    -137.8201      1.00000
      7    -136.6847      1.00000
      8    -136.0896      1.00000
      9    -117.0677      1.00000
     10    -107.2774      1.00000
     11    -106.8790      1.00000
     12    -106.7340      1.00000
     13    -106.3768      1.00000
     14    -106.3502      1.00000
     15    -106.2803      1.00000
     16    -106.2533      1.00000
     17    -106.1961      1.00000
     18    -106.0740      1.00000
     19    -105.7593      1.00000
     20    -105.2046      1.00000
     21    -104.9552      1.00000
     22    -104.7987      1.00000
     23    -104.6561      1.00000
     24     -95.0311      1.00000
     25     -94.9653      1.00000
     26     -94.8553      1.00000
     27     -94.7332      1.00000
     28     -94.7285      1.00000
     29     -94.7247      1.00000
     30     -94.2276      1.00000
     31     -94.1927      1.00000
     32     -94.1792      1.00000
     33     -92.9518      1.00000
     34     -92.9329      1.00000
     35     -92.8845      1.00000
     36     -92.8480      1.00000
     37     -92.8250      1.00000
     38     -92.8182      1.00000
     39     -92.1144      1.00000
     40     -91.9980      1.00000
     41     -91.9908      1.00000
     42     -90.9115      1.00000
     43     -90.9018      1.00000
     44     -90.8885      1.00000
     45     -90.3112      1.00000
     46     -90.3025      1.00000
     47     -90.2949      1.00000
     48     -73.0128      1.00000
     49     -72.9658      1.00000
     50     -72.9020      1.00000
     51     -67.0774      1.00000
     52     -66.9865      1.00000
     53     -66.9520      1.00000
     54     -66.6296      1.00000
     55     -66.6118      1.00000
     56     -66.5834      1.00000
     57     -66.4908      1.00000
     58     -66.4590      1.00000
     59     -66.4404      1.00000
     60     -66.1621      1.00000
     61     -66.1117      1.00000
     62     -66.0968      1.00000
     63     -66.0852      1.00000
     64     -66.0626      1.00000
     65     -66.0542      1.00000
     66     -66.0402      1.00000
     67     -66.0333      1.00000
     68     -66.0116      1.00000
     69     -65.9816      1.00000
     70     -65.9490      1.00000
     71     -65.9425      1.00000
     72     -65.9337      1.00000
     73     -65.9303      1.00000
     74     -65.8983      1.00000
     75     -65.8372      1.00000
     76     -65.8110      1.00000
     77     -65.7614      1.00000
     78     -65.5072      1.00000
     79     -65.4838      1.00000
     80     -65.4726      1.00000
     81     -64.9862      1.00000
     82     -64.9328      1.00000
     83     -64.8761      1.00000
     84     -64.7311      1.00000
     85     -64.6890      1.00000
     86     -64.6314      1.00000
     87     -64.5580      1.00000
     88     -64.5362      1.00000
     89     -64.4858      1.00000
     90     -64.4292      1.00000
     91     -64.3884      1.00000
     92     -64.3367      1.00000
     93     -26.3132      1.00000
     94     -25.9917      1.00000
     95     -25.2135      1.00000
     96     -24.9729      1.00000
     97     -24.9561      1.00000
     98     -24.6879      1.00000
     99     -24.6515      1.00000
    100     -24.4646      1.00000
    101     -24.3530      1.00000
    102     -24.2662      1.00000
    103     -23.9014      1.00000
    104     -23.8121      1.00000
    105     -23.7579      1.00000
    106     -23.7018      1.00000
    107     -23.5501      1.00000
    108     -23.5145      1.00000
    109     -23.3960      1.00000
    110     -23.3770      1.00000
    111     -23.3334      1.00000
    112     -23.1180      1.00000
    113     -23.0922      1.00000
    114     -22.9879      1.00000
    115     -22.9085      1.00000
    116     -22.7065      1.00000
    117     -22.6784      1.00000
    118     -22.5599      1.00000
    119     -22.5096      1.00000
    120     -22.3771      1.00000
    121     -22.3389      1.00000
    122     -22.3084      1.00000
    123     -22.3015      1.00000
    124     -22.2213      1.00000
    125     -22.0540      1.00000
    126     -22.0486      1.00000
    127     -22.0380      1.00000
    128     -22.0001      1.00000
    129     -21.9211      1.00000
    130     -21.8817      1.00000
    131     -21.8206      1.00000
    132     -21.7662      1.00000
    133     -21.7329      1.00000
    134     -21.6712      1.00000
    135     -21.5924      1.00000
    136     -21.5371      1.00000
    137     -21.5102      1.00000
    138     -21.4918      1.00000
    139     -21.4715      1.00000
    140     -21.3889      1.00000
    141     -21.3134      1.00000
    142     -21.2005      1.00000
    143     -21.1879      1.00000
    144     -21.1431      1.00000
    145     -21.0778      1.00000
    146     -21.0246      1.00000
    147     -21.0028      1.00000
    148     -20.8593      1.00000
    149     -20.8265      1.00000
    150     -20.7552      1.00000
    151     -20.5978      1.00000
    152     -20.5733      1.00000
    153     -20.4161      1.00000
    154     -20.2783      1.00000
    155     -20.2692      1.00000
    156     -19.8174      1.00000
    157     -19.6764      1.00000
    158     -19.5089      1.00000
    159     -19.2580      1.00000
    160     -19.0003      1.00000
    161     -18.8336      1.00000
    162     -18.5442      1.00000
    163     -18.4778      1.00000
    164     -18.3395      1.00000
    165     -14.4950      1.00000
    166     -13.6613      1.00000
    167     -13.2453      1.00000
    168     -12.9427      1.00000
    169     -12.3023      1.00000
    170     -12.2652      1.00000
    171     -12.1738      1.00000
    172     -12.0756      1.00000
    173     -11.8435      1.00000
    174     -11.6449      1.00000
    175     -11.4897      1.00000
    176     -11.3502      1.00000
    177     -11.2323      1.00000
    178     -11.1003      1.00000
    179     -10.9387      1.00000
    180     -10.8242      1.00000
    181     -10.6123      1.00000
    182     -10.5640      1.00000
    183     -10.4874      1.00000
    184     -10.3668      1.00000
    185     -10.2873      1.00000
    186     -10.1889      1.00000
    187     -10.0888      1.00000
    188     -10.0221      1.00000
    189      -9.9385      1.00000
    190      -9.8224      1.00000
    191      -9.7331      1.00000
    192      -9.6522      1.00000
    193      -9.5777      1.00000
    194      -9.4721      1.00000
    195      -9.4337      1.00000
    196      -9.3265      1.00000
    197      -9.2198      1.00000
    198      -9.2013      1.00000
    199      -9.1387      1.00000
    200      -9.1121      1.00000
    201      -9.0410      1.00000
    202      -8.9104      1.00000
    203      -8.7658      1.00000
    204      -8.6592      1.00000
    205      -8.6384      1.00000
    206      -8.5684      1.00000
    207      -8.4894      1.00000
    208      -8.4608      1.00000
    209      -8.3920      1.00000
    210      -8.3740      1.00000
    211      -8.3178      1.00000
    212      -8.2694      1.00000
    213      -8.2577      1.00000
    214      -8.2025      1.00000
    215      -8.1483      1.00000
    216      -8.0905      1.00000
    217      -8.0247      1.00000
    218      -7.9987      1.00000
    219      -7.9309      1.00000
    220      -7.9156      1.00000
    221      -7.8903      1.00000
    222      -7.8176      1.00000
    223      -7.6614      1.00000
    224      -7.6128      1.00000
    225      -7.5500      1.00000
    226      -7.5065      1.00000
    227      -7.3974      1.00000
    228      -7.2976      1.00000
    229      -7.2686      1.00000
    230      -7.1862      1.00000
    231      -7.1600      1.00000
    232      -7.1460      1.00000
    233      -7.1000      1.00000
    234      -7.0400      1.00000
    235      -6.9799      1.00000
    236      -6.9270      1.00000
    237      -6.9194      1.00000
    238      -6.8298      1.00000
    239      -6.7763      1.00000
    240      -6.6917      1.00000
    241      -6.6843      1.00000
    242      -6.6281      1.00000
    243      -6.5817      1.00000
    244      -6.5503      1.00000
    245      -6.5137      1.00000
    246      -6.4824      1.00000
    247      -6.4766      1.00000
    248      -6.4384      1.00000
    249      -6.4258      1.00000
    250      -6.3318      1.00000
    251      -6.2940      1.00000
    252      -6.2650      1.00000
    253      -6.1582      1.00000
    254      -6.1522      1.00000
    255      -6.1018      1.00000
    256      -6.0396      1.00000
    257      -5.9873      1.00000
    258      -5.9795      1.00000
    259      -5.9578      1.00000
    260      -5.9239      1.00000
    261      -5.9008      1.00000
    262      -5.8793      1.00000
    263      -5.8117      1.00000
    264      -5.7990      1.00000
    265      -5.7885      1.00000
    266      -5.7319      1.00000
    267      -5.6822      1.00000
    268      -5.6696      1.00000
    269      -5.6085      1.00000
    270      -5.5929      1.00000
    271      -5.5725      1.00000
    272      -5.4901      1.00000
    273      -5.4659      1.00000
    274      -5.4441      1.00000
    275      -5.4326      1.00000
    276      -5.4097      1.00000
    277      -5.4067      1.00000
    278      -5.3498      1.00000
    279      -5.3208      1.00000
    280      -5.3015      1.00000
    281      -5.2598      1.00000
    282      -5.2362      1.00000
    283      -5.2126      1.00000
    284      -5.1881      1.00000
    285      -5.1508      1.00000
    286      -5.1425      1.00000
    287      -5.1101      1.00000
    288      -5.0880      1.00000
    289      -5.0665      1.00000
    290      -5.0466      1.00000
    291      -4.9865      1.00000
    292      -4.9566      1.00000
    293      -4.9242      1.00000
    294      -4.8901      1.00000
    295      -4.8718      1.00000
    296      -4.8528      1.00000
    297      -4.8281      1.00000
    298      -4.8138      1.00000
    299      -4.8051      1.00000
    300      -4.7881      1.00000
    301      -4.7760      1.00000
    302      -4.7646      1.00000
    303      -4.7129      1.00000
    304      -4.6929      1.00000
    305      -4.6640      1.00000
    306      -4.6522      1.00000
    307      -4.6015      1.00000
    308      -4.5849      1.00000
    309      -4.5568      1.00000
    310      -4.5374      1.00000
    311      -4.4845      1.00000
    312      -4.4532      1.00000
    313      -4.4170      1.00000
    314      -4.4121      1.00000
    315      -4.3732      1.00000
    316      -4.3309      1.00000
    317      -4.3259      1.00000
    318      -4.2781      1.00000
    319      -4.2484      1.00000
    320      -4.2412      1.00000
    321      -4.2234      1.00000
    322      -4.1984      1.00000
    323      -4.1624      1.00000
    324      -4.1430      1.00000
    325      -4.1265      1.00000
    326      -4.0936      1.00000
    327      -4.0410      1.00000
    328      -4.0198      1.00000
    329      -3.9978      1.00000
    330      -3.9822      1.00000
    331      -3.9408      1.00000
    332      -3.9317      1.00000
    333      -3.8856      1.00000
    334      -3.8512      1.00000
    335      -3.8274      1.00000
    336      -3.7920      1.00000
    337      -3.7406      1.00000
    338      -3.7092      1.00000
    339      -3.6731      1.00000
    340      -3.6599      1.00000
    341      -3.6182      1.00000
    342      -3.6033      1.00000
    343      -3.5675      1.00000
    344      -3.5539      1.00000
    345      -3.4967      1.00000
    346      -3.4703      1.00000
    347      -3.4267      1.00000
    348      -3.4196      1.00000
    349      -3.3751      1.00000
    350      -3.3394      1.00000
    351      -3.2411      1.00000
    352      -3.2241      1.00000
    353      -3.2084      1.00000
    354      -3.1842      1.00000
    355      -3.1435      1.00000
    356      -3.1260      1.00000
    357      -3.0998      1.00000
    358      -3.0197      1.00000
    359      -2.9796      1.00000
    360      -2.9424      1.00000
    361      -2.9094      1.00000
    362      -2.8458      1.00000
    363      -2.8317      1.00000
    364      -2.7906      1.00000
    365      -2.7650      1.00000
    366      -2.7439      1.00000
    367      -2.7198      1.00000
    368      -2.6925      1.00000
    369      -2.6685      1.00000
    370      -2.6378      1.00000
    371      -2.5397      1.00000
    372      -2.4779      1.00000
    373      -2.4693      1.00000
    374      -2.4466      1.00000
    375      -2.3746      1.00000
    376      -2.2960      1.00000
    377      -2.1844      1.00000
    378      -2.1207      1.00000
    379      -2.0263      1.00000
    380      -1.7710      1.00000
    381      -1.6621      1.00000
    382      -1.6038      1.00000
    383      -1.2675      1.00000
    384      -1.1240      1.00000
    385      -0.9892      1.00000
    386      -0.5251      0.00000
    387       0.6882      0.00000
    388       2.4354      0.00000
    389       3.3298      0.00000
    390       3.9131      0.00000
    391       4.3047      0.00000
    392       4.3625      0.00000
    393       4.8323      0.00000
    394       4.9164      0.00000
    395       4.9982      0.00000
    396       5.1003      0.00000
    397       5.1190      0.00000
    398       5.2798      0.00000
    399       5.3761      0.00000
    400       5.4638      0.00000
    401       5.4718      0.00000
    402       5.5916      0.00000
    403       5.6675      0.00000
    404       5.7312      0.00000
    405       5.8101      0.00000
    406       5.8434      0.00000
    407       5.9123      0.00000
    408       5.9646      0.00000
    409       5.9740      0.00000
    410       6.0031      0.00000
    411       6.1037      0.00000
    412       6.1567      0.00000
    413       6.2027      0.00000
    414       6.2452      0.00000
    415       6.2600      0.00000
    416       6.3786      0.00000
    417       6.4264      0.00000
    418       6.4600      0.00000
    419       6.4949      0.00000
    420       6.5012      0.00000
    421       6.5815      0.00000
    422       6.6398      0.00000
    423       6.7247      0.00000
    424       6.7381      0.00000
    425       6.7890      0.00000
    426       6.8047      0.00000
    427       6.8593      0.00000
    428       6.9061      0.00000
    429       6.9196      0.00000
    430       6.9703      0.00000
    431       6.9861      0.00000
    432       7.0570      0.00000
    433       7.0713      0.00000
    434       7.0899      0.00000
    435       7.1385      0.00000
    436       7.1843      0.00000
    437       7.2626      0.00000
    438       7.2865      0.00000
    439       7.3013      0.00000
    440       7.3590      0.00000
    441       7.3768      0.00000
    442       7.4097      0.00000
    443       7.4293      0.00000
    444       7.4585      0.00000
    445       7.5317      0.00000
    446       7.5734      0.00000
    447       7.5979      0.00000
    448       7.6012      0.00000
    449       7.6360      0.00000
    450       7.6517      0.00000
    451       7.6546      0.00000
    452       7.6995      0.00000
    453       7.7107      0.00000
    454       7.7696      0.00000
    455       7.7857      0.00000
    456       7.8098      0.00000
    457       7.8139      0.00000
    458       7.8675      0.00000
    459       7.9086      0.00000
    460       7.9387      0.00000
    461       7.9870      0.00000
    462       8.0071      0.00000
    463       8.0297      0.00000
    464       8.0634      0.00000
    465       8.0696      0.00000
    466       8.1089      0.00000
    467       8.1257      0.00000
    468       8.1353      0.00000
    469       8.1625      0.00000
    470       8.2171      0.00000
    471       8.2570      0.00000
    472       8.2796      0.00000
    473       8.3129      0.00000
    474       8.3195      0.00000
    475       8.3469      0.00000
    476       8.3548      0.00000
    477       8.4115      0.00000
    478       8.4406      0.00000
    479       8.4533      0.00000
    480       8.4907      0.00000
    481       8.5220      0.00000
    482       8.5523      0.00000
    483       8.5674      0.00000
    484       8.6230      0.00000
    485       8.6388      0.00000
    486       8.6476      0.00000
    487       8.6868      0.00000
    488       8.7121      0.00000
    489       8.7336      0.00000
    490       8.7520      0.00000
    491       8.7898      0.00000
    492       8.8226      0.00000
    493       8.8606      0.00000
    494       8.8711      0.00000
    495       8.9310      0.00000
    496       9.0012      0.00000
    497       9.0111      0.00000
    498       9.0550      0.00000
    499       9.0729      0.00000
    500       9.1190      0.00000
    501       9.1654      0.00000
    502       9.1795      0.00000
    503       9.2331      0.00000
    504       9.2426      0.00000
    505       9.2757      0.00000
    506       9.3113      0.00000
    507       9.3485      0.00000
    508       9.3827      0.00000
    509       9.4061      0.00000
    510       9.4316      0.00000
    511       9.4726      0.00000
    512       9.4829      0.00000
    513       9.5020      0.00000
    514       9.5484      0.00000
    515       9.5790      0.00000
    516       9.6311      0.00000
    517       9.6894      0.00000
    518       9.7034      0.00000
    519       9.7218      0.00000
    520       9.7804      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
-79.598  16.952 -16.825   0.059   0.034   0.009   0.052   0.029
 16.952   3.725  -6.535  -0.006  -0.008   0.006  -0.005  -0.007
-16.825  -6.535  15.602   0.010   0.011  -0.018   0.006   0.008
  0.059  -0.006   0.010 -75.937  -0.524  -0.213 -66.163  -0.439
  0.034  -0.008   0.011  -0.524 -76.340  -0.001  -0.439 -66.500
  0.009   0.006  -0.018  -0.213  -0.001 -76.303  -0.179  -0.001
  0.052  -0.005   0.006 -66.163  -0.439  -0.179 -57.700  -0.368
  0.029  -0.007   0.008  -0.439 -66.500  -0.001  -0.368 -57.982
  0.011   0.006  -0.021  -0.179  -0.001 -66.472  -0.151  -0.000
  0.021  -0.011   0.013   6.813  -0.299  -0.114   3.516  -0.271
  0.023  -0.000   0.013  -0.299   6.576   0.000  -0.271   3.300
 -0.002  -0.003  -0.029  -0.114   0.000   6.628  -0.103   0.002
 -0.228   0.049  -0.045   0.024   0.005   0.046   0.021   0.002
 -0.558   0.129  -0.128   0.017   0.039   0.005   0.014   0.036
 -0.134   0.037  -0.047  -0.030   0.022  -0.017  -0.026   0.021
 -0.001   0.000  -0.012   0.005   0.017   0.037   0.002   0.015
 -0.195   0.039  -0.022  -0.045   0.010   0.022  -0.041   0.007
  0.224  -0.029  -0.015  -0.025  -0.015  -0.037  -0.022  -0.011
  0.563  -0.077  -0.057  -0.019  -0.017  -0.015  -0.016  -0.017
  0.141  -0.024  -0.012   0.027  -0.000  -0.007   0.023  -0.003
 -0.007  -0.003   0.024  -0.015  -0.019  -0.052  -0.011  -0.016
  0.192  -0.020  -0.023   0.028  -0.017   0.019   0.025  -0.013
 -0.203  -0.009  -0.042   0.013   0.022   0.023   0.013   0.021
 -0.523  -0.026  -0.087   0.018  -0.007   0.022   0.018  -0.009
 -0.138  -0.006  -0.018  -0.021  -0.017   0.030  -0.018  -0.018
  0.011   0.010  -0.006   0.022   0.010   0.058   0.021   0.010
 -0.173  -0.013  -0.036  -0.008   0.020  -0.055  -0.003   0.018
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.005   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.018  -0.030  -0.016  -0.017  -0.029
  0.012   0.000  -0.039   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.034  -0.016  -0.025   0.009  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.005   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.022   0.012   0.013
  0.004   0.004  -0.001   0.041  -0.052   0.024   0.032  -0.044
  0.007   0.011  -0.008   0.065   0.199   0.089   0.056   0.166
 -0.004  -0.006   0.010   0.147   0.287   0.076   0.122   0.235
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.061   0.003
  0.014   0.013  -0.003   0.076   0.130  -0.015   0.066   0.112
 -0.002   0.008  -0.005  -0.216  -0.010  -0.149  -0.176  -0.011
 -0.013  -0.018  -0.002  -0.104  -0.087   0.152  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.500  16.706 -16.652   0.063   0.014   0.068   0.055   0.013
 16.706   3.725  -6.594  -0.007   0.001  -0.020  -0.005   0.001
-16.652  -6.594  15.519   0.015   0.001   0.025   0.009  -0.002
  0.063  -0.007   0.015 -75.291   0.033   0.011 -65.615   0.037
  0.014   0.001   0.001   0.033 -75.246   0.011   0.037 -65.568
  0.068  -0.020   0.025   0.011   0.011 -75.316   0.012   0.006
  0.055  -0.005   0.009 -65.615   0.037   0.012 -57.235   0.037
  0.013   0.001  -0.002   0.037 -65.568   0.006   0.037 -57.190
  0.059  -0.019   0.015   0.012   0.006 -65.625   0.012   0.003
  0.026  -0.012   0.005   7.279  -0.066  -0.026   3.919  -0.072
  0.001  -0.006  -0.003  -0.066   7.220   0.028  -0.072   3.853
  0.069   0.011  -0.023  -0.026   0.028   7.165  -0.028   0.032
  0.021   0.008  -0.005   0.036  -0.017   0.039   0.029  -0.015
  0.062   0.020  -0.016   0.011   0.058  -0.017   0.009   0.051
  0.043  -0.003   0.002  -0.017   0.043  -0.052  -0.015   0.037
  0.010  -0.017   0.015  -0.017   0.037  -0.025  -0.015   0.029
 -0.003   0.026  -0.026  -0.048  -0.018   0.091  -0.043  -0.015
  0.015  -0.010  -0.073  -0.042   0.011  -0.028  -0.038   0.010
  0.038  -0.029  -0.207  -0.010  -0.039   0.011  -0.008  -0.034
 -0.017  -0.005  -0.050   0.012  -0.025   0.039   0.010  -0.022
 -0.032   0.008   0.040   0.011  -0.046   0.025   0.010  -0.040
  0.050  -0.018  -0.086   0.031   0.018  -0.071   0.028   0.014
 -0.044  -0.014   0.041   0.040  -0.010   0.013   0.039  -0.008
 -0.115  -0.036   0.103   0.008   0.021  -0.010   0.007   0.015
 -0.003  -0.003   0.027  -0.002   0.011  -0.028  -0.001   0.007
  0.046   0.020  -0.007  -0.010   0.046  -0.026  -0.008   0.045
 -0.089  -0.030   0.039  -0.012  -0.017   0.054  -0.007  -0.016
 -0.002  -0.000   0.005  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.026   0.024   0.056
  0.003  -0.001  -0.008   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.016   0.020  -0.021   0.063   0.021  -0.019
 -0.009   0.002   0.024   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.003  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.002   0.010  -0.129  -0.241   0.138  -0.110  -0.218
 -0.007   0.001  -0.006  -0.200  -0.171  -0.183  -0.178  -0.156
 -0.019   0.001  -0.006  -0.109   0.083  -0.200  -0.095   0.075
  0.016   0.004   0.008  -0.183  -0.227   0.065  -0.164  -0.199
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.963   0.003   0.000  -0.060  -0.144  -0.002   0.065   0.152   0.001  -0.002  -0.003  -0.058  -0.166  -0.032   0.073
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.000
  0.002   0.000  -0.001   3.305   0.949   0.259  -1.396  -1.016  -0.276   0.039   0.026   0.007  -0.057  -0.043   0.014  -0.036
 -0.001  -0.060  -0.000   0.949   4.104  -0.072  -1.016  -2.250   0.077   0.025   0.061  -0.002  -0.079   0.016   0.049  -0.111
  0.003  -0.144  -0.001   0.259  -0.072   3.770  -0.276   0.078  -1.888   0.007  -0.002   0.052   0.048   0.092   0.001   0.030
 -0.002  -0.002   0.001  -1.396  -1.016  -0.276   1.495   1.087   0.294  -0.038  -0.027  -0.007   0.062   0.046  -0.016   0.040
  0.001   0.065   0.000  -1.016  -2.250   0.078   1.087   2.406  -0.083  -0.027  -0.062   0.002   0.087  -0.019  -0.055   0.121
 -0.003   0.152   0.001  -0.276   0.077  -1.888   0.294  -0.083   2.015  -0.007   0.002  -0.053  -0.052  -0.099   0.001  -0.031
 -0.000   0.001  -0.000   0.039   0.025   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002  -0.000   0.026   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.001  -0.000
 -0.001  -0.058   0.000  -0.057  -0.079   0.048   0.062   0.087  -0.052  -0.002  -0.003   0.001   2.012  -0.067  -0.048  -0.049
 -0.002  -0.166   0.002  -0.043   0.016   0.092   0.046  -0.019  -0.099  -0.001   0.001   0.002  -0.067   1.801  -0.166  -0.180
 -0.001  -0.032   0.001   0.014   0.049   0.001  -0.016  -0.055   0.001   0.001   0.003  -0.001  -0.048  -0.166   1.906  -0.141
  0.000   0.073   0.000  -0.036  -0.111   0.030   0.040   0.121  -0.031  -0.002  -0.003  -0.000  -0.049  -0.180  -0.141   1.870
 -0.001  -0.115   0.000  -0.085   0.023   0.055   0.093  -0.024  -0.063  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.028   0.000   0.051   0.061   0.010  -0.055  -0.066  -0.011   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.101   0.000  -0.003  -0.059   0.053   0.003   0.064  -0.058   0.000  -0.002   0.002   0.010  -0.024   0.017   0.017
 -0.000   0.034   0.000  -0.033  -0.093   0.072   0.036   0.101  -0.078  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.011  -0.000   0.055   0.053   0.088  -0.060  -0.058  -0.096   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.018   0.049  -0.120  -0.020  -0.053   0.130   0.001   0.001  -0.003  -0.006  -0.014  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.007   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.004   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.001  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.017   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.008  -0.025  -0.000  -0.006   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.022  -0.037  -0.047   0.023   0.031   0.039  -0.001  -0.001  -0.001  -0.000  -0.005  -0.003  -0.005
 -0.001   0.021   0.000  -0.070  -0.125  -0.006   0.067   0.115   0.005  -0.002  -0.003  -0.000   0.003   0.006   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.006  -0.021  -0.006   0.003   0.018   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.015   0.001   0.011   0.013  -0.002  -0.000  -0.000   0.000  -0.001  -0.002  -0.003   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.043  -0.046  -0.035  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.027  -0.044  -0.016  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.020  -0.001   0.003  -0.033   0.090  -0.003   0.037  -0.100   0.000  -0.001   0.003  -0.016  -0.065  -0.056  -0.069
  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   0.003   0.000   0.011  -0.004   0.022  -0.002   0.010  -0.022   0.002   0.001   0.001   0.006  -0.017  -0.008  -0.026
 -0.001  -0.033   0.000  -0.004   0.043  -0.072   0.010  -0.035   0.080   0.001   0.003  -0.002   0.011   0.075   0.059   0.075
  0.002   0.090   0.000   0.022  -0.072   0.179  -0.022   0.080  -0.188   0.001  -0.002   0.007  -0.050  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.002   0.010  -0.022  -0.008  -0.017   0.022  -0.000  -0.000  -0.001  -0.006   0.019   0.009   0.028
  0.001   0.037  -0.000   0.010  -0.035   0.080  -0.017   0.023  -0.089  -0.000  -0.002   0.003  -0.012  -0.081  -0.064  -0.081
 -0.003  -0.100   0.000  -0.022   0.080  -0.188   0.022  -0.089   0.196  -0.001   0.003  -0.007   0.054   0.192   0.157   0.187
  0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.002
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.006   0.011  -0.050  -0.006  -0.012   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.065   0.001  -0.017   0.075  -0.177   0.019  -0.081   0.192  -0.001   0.003  -0.006   0.058   0.208   0.156   0.182
 -0.000  -0.056   0.000  -0.008   0.059  -0.144   0.009  -0.064   0.157  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.026   0.075  -0.172   0.028  -0.081   0.187  -0.001   0.002  -0.006   0.050   0.182   0.139   0.164
  0.000   0.071  -0.000   0.019  -0.074   0.175  -0.021   0.080  -0.190   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.012  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.003   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.029
 -0.000  -0.009   0.000  -0.002   0.009  -0.023   0.002  -0.009   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.001   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000   0.000  -0.002  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2903: real time      0.2910
    STRESS:  cpu time      2.9578: real time      2.9662
    FORCOR:  cpu time      0.4083: real time      0.4094
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1009.38650  1009.38650  1009.38650
  Ewald     162.71876 -1267.69094 -4588.11260 -1692.11455   -85.23497 -3636.82701
  Hartree 23053.05598 21969.33185 18955.02104 -1603.14128  -227.34759 -3320.73675
  E(xc)   -4576.33049 -4575.54728 -4574.95855     0.05961    -0.29993    -0.22765
  Local  -38611.40685-36122.80980-29773.07948  3303.58074   333.20051  6949.93904
  n-local   469.04544   446.87209   441.98123    -1.50603     7.32826     0.43430
  augment  3751.64268  3758.79358  3754.42417    -2.32250    -7.64031     0.54863
  Kinetic 14741.39540 14781.16839 14774.66738    -4.51604   -20.05186     6.86262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49258    -0.49561    -0.67031     0.03996    -0.04588    -0.00682
  in kB      -0.34801    -0.35015    -0.47358     0.02823    -0.03241    -0.00482
  external pressure =       -0.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.75
      direct lattice vectors                 reciprocal lattice vectors
    13.934693617  0.059091775  0.103573336     0.071589052  0.042102016 -0.000573349
    -6.910652585 11.750183654 -0.036005673    -0.000359709  0.084893376 -0.000039207
     0.106636158  0.006832773 13.816461058    -0.000537596 -0.000094380  0.072381630

  length of vectors
    13.935203819 13.631772866 13.816874253     0.083053602  0.084894147  0.072383688


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.446E+02 -.851E+01   0.207E+03 0.468E+02 0.904E+01   -.871E+01 -.216E+01 -.559E+00
   0.211E+03 -.385E+02 0.295E+03   -.210E+03 0.435E+02 -.288E+03   -.174E+01 -.505E+01 -.635E+01
   -.249E+02 -.315E+03 -.223E+03   0.263E+02 0.324E+03 0.230E+03   -.137E+01 -.867E+01 -.676E+01
   -.563E+03 0.387E+02 0.493E+03   0.579E+03 -.415E+02 -.511E+03   -.164E+02 0.280E+01 0.177E+02
   0.152E+03 0.245E+03 -.189E+03   -.152E+03 -.245E+03 0.189E+03   -.410E+00 0.551E-01 0.878E+00
   -.911E+01 -.305E+03 -.256E+03   0.627E+01 0.304E+03 0.257E+03   0.285E+01 0.672E+00 -.115E+01
   0.262E+03 0.838E+02 -.157E+03   -.253E+03 -.930E+02 0.154E+03   -.895E+01 0.920E+01 0.358E+01
   0.667E+02 0.246E+03 0.423E+03   -.763E+02 -.241E+03 -.416E+03   0.952E+01 -.564E+01 -.675E+01
   -.406E+02 0.346E+03 0.258E+03   0.403E+02 -.346E+03 -.256E+03   0.291E+00 -.748E+00 -.180E+01
   -.213E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.418E+00 0.843E+01 0.175E+01
   -.336E+02 0.298E+03 0.255E+03   0.420E+02 -.302E+03 -.252E+03   -.841E+01 0.406E+01 -.322E+01
   -.295E+03 0.431E+02 -.275E+03   0.293E+03 -.465E+02 0.267E+03   0.121E+01 0.344E+01 0.792E+01
   -.453E+02 -.262E+03 -.162E+03   0.414E+02 0.259E+03 0.165E+03   0.384E+01 0.370E+01 -.351E+01
   -.173E+02 0.208E+03 0.216E+03   0.138E+02 -.208E+03 -.214E+03   0.350E+01 -.175E+00 -.156E+01
   -.177E+03 -.283E+03 0.217E+03   0.177E+03 0.280E+03 -.220E+03   -.338E+00 0.347E+01 0.301E+01
   0.565E+02 0.225E+03 0.334E+03   -.551E+02 -.229E+03 -.333E+03   -.139E+01 0.347E+01 -.323E+00
   -.220E+03 0.119E+03 -.222E+03   0.218E+03 -.119E+03 0.228E+03   0.128E+01 -.702E+00 -.602E+01
   -.143E+03 -.711E+02 -.278E+03   0.144E+03 0.705E+02 0.273E+03   -.588E+00 0.641E+00 0.472E+01
   0.357E+03 -.489E+02 0.222E+03   -.360E+03 0.529E+02 -.211E+03   0.253E+01 -.405E+01 -.111E+02
   0.197E+03 -.777E+01 0.161E+03   -.196E+03 0.128E+02 -.165E+03   -.777E+00 -.498E+01 0.324E+01
   0.311E+02 -.295E+03 -.218E+03   -.423E+02 0.295E+03 0.223E+03   0.111E+02 0.369E-01 -.512E+01
   0.196E+03 0.182E+03 -.166E+03   -.199E+03 -.174E+03 0.170E+03   0.238E+01 -.822E+01 -.351E+01
   0.675E-01 -.267E+03 -.292E+03   0.510E+00 0.266E+03 0.289E+03   -.568E+00 0.116E+01 0.346E+01
   0.131E+03 0.166E+02 -.756E+02   -.130E+03 -.117E+02 0.751E+02   -.129E+00 -.518E+01 0.572E+00
   0.111E+03 0.519E+02 -.107E+03   -.110E+03 -.554E+02 0.104E+03   -.121E+01 0.360E+01 0.308E+01
   -.120E+03 -.821E+02 -.103E+03   0.120E+03 0.885E+02 0.104E+03   -.717E+00 -.670E+01 -.119E+01
   0.868E+02 -.859E+02 0.105E+03   -.877E+02 0.857E+02 -.102E+03   0.935E+00 0.265E+00 -.309E+01
   0.882E+02 -.745E+02 0.120E+03   -.876E+02 0.756E+02 -.124E+03   -.604E+00 -.107E+01 0.512E+01
   -.630E+02 0.764E+02 -.161E+03   0.646E+02 -.755E+02 0.160E+03   -.168E+01 -.971E+00 0.152E+01
   -.103E+03 0.720E+02 -.111E+03   0.103E+03 -.698E+02 0.110E+03   -.175E+00 -.237E+01 0.109E+01
   -.656E+02 0.887E+02 -.110E+03   0.655E+02 -.897E+02 0.108E+03   0.136E+00 0.992E+00 0.211E+01
   0.119E+03 0.201E+03 0.741E+02   -.121E+03 -.196E+03 -.766E+02   0.154E+01 -.512E+01 0.261E+01
   -.111E+02 -.562E+02 -.238E+02   0.657E+01 0.558E+02 0.288E+02   0.469E+01 0.418E+00 -.515E+01
   -.149E+03 -.325E+02 0.799E+02   0.154E+03 0.305E+02 -.792E+02   -.519E+01 0.205E+01 -.816E+00
   -.113E+03 -.486E+02 0.909E+02   0.114E+03 0.500E+02 -.915E+02   -.724E+00 -.149E+01 0.599E+00
   0.571E+02 -.810E+02 0.117E+03   -.565E+02 0.755E+02 -.122E+03   -.701E+00 0.572E+01 0.573E+01
   0.946E+02 0.453E+02 -.213E+02   -.926E+02 -.461E+02 0.250E+02   -.212E+01 0.742E+00 -.395E+01
   -.103E+03 0.191E+03 -.119E+03   0.137E+03 -.192E+03 0.121E+03   -.344E+02 0.107E+01 -.208E+01
   -.176E+03 0.210E+03 -.115E+03   0.193E+03 -.226E+03 0.112E+03   -.164E+02 0.166E+02 0.315E+01
   0.779E+02 -.133E+03 -.292E+03   -.580E+02 0.141E+03 0.317E+03   -.199E+02 -.757E+01 -.251E+02
   -.826E+02 -.152E+03 0.327E+03   0.104E+03 0.146E+03 -.349E+03   -.211E+02 0.605E+01 0.226E+02
   0.261E+03 0.263E+02 0.508E+03   -.256E+03 0.601E+00 -.546E+03   -.540E+01 -.269E+02 0.375E+02
   0.564E+02 -.146E+03 -.383E+03   -.359E+02 0.154E+03 0.411E+03   -.206E+02 -.825E+01 -.285E+02
   -.136E+03 -.109E+03 0.307E+03   0.166E+03 0.895E+02 -.322E+03   -.295E+02 0.195E+02 0.148E+02
   -.130E+03 -.230E+03 -.254E+03   0.143E+03 0.247E+03 0.262E+03   -.132E+02 -.172E+02 -.858E+01
   0.167E+03 -.203E+03 0.140E+03   -.184E+03 0.219E+03 -.139E+03   0.171E+02 -.161E+02 -.913E+00
   0.148E+03 -.231E+03 0.572E+02   -.159E+03 0.249E+03 -.475E+02   0.115E+02 -.181E+02 -.975E+01
   -.243E+03 -.427E+02 -.206E+03   0.250E+03 0.323E+02 0.216E+03   -.769E+01 0.105E+02 -.915E+01
   -.609E+02 -.154E+03 0.350E+03   0.827E+02 0.145E+03 -.374E+03   -.219E+02 0.970E+01 0.241E+02
   0.113E+03 0.104E+03 -.389E+03   -.128E+03 -.901E+02 0.419E+03   0.149E+02 -.139E+02 -.301E+02
   0.395E+02 0.125E+03 0.184E+03   -.696E+02 -.137E+03 -.199E+03   0.302E+02 0.121E+02 0.147E+02
   0.751E+02 0.136E+03 -.379E+03   -.972E+02 -.129E+03 0.406E+03   0.223E+02 -.633E+01 -.272E+02
   -.196E+03 0.179E+03 0.316E+03   0.192E+03 -.195E+03 -.339E+03   0.386E+01 0.159E+02 0.235E+02
   0.885E+02 0.137E+03 -.299E+03   -.111E+03 -.129E+03 0.317E+03   0.228E+02 -.884E+01 -.186E+02
   -.579E+02 0.172E+03 0.334E+03   0.381E+02 -.184E+03 -.359E+03   0.199E+02 0.127E+02 0.251E+02
   0.359E+02 -.264E+03 0.367E+02   -.491E+02 0.273E+03 -.355E+02   0.133E+02 -.834E+01 -.124E+01
   -.946E+02 -.197E+03 -.165E+03   0.938E+02 0.203E+03 0.177E+03   0.818E+00 -.609E+01 -.125E+02
   0.419E+03 -.521E+02 0.203E+03   -.449E+03 0.380E+02 -.213E+03   0.307E+02 0.142E+02 0.999E+01
   -.111E+03 0.367E+03 -.471E+02   0.137E+03 -.386E+03 0.624E+02   -.258E+02 0.189E+02 -.154E+02
   -.465E+03 -.260E+03 -.111E+03   0.462E+03 0.293E+03 0.138E+03   0.305E+01 -.326E+02 -.271E+02
   0.351E+03 0.762E+02 0.143E+03   -.375E+03 -.103E+03 -.148E+03   0.244E+02 0.271E+02 0.544E+01
   -.190E+03 0.311E+03 0.829E+02   0.224E+03 -.325E+03 -.854E+02   -.339E+02 0.134E+02 0.255E+01
   0.418E+03 0.395E+02 -.131E+03   -.440E+03 -.418E+02 0.144E+03   0.225E+02 0.226E+01 -.130E+02
   0.596E+01 0.374E+03 -.125E+03   0.107E+02 -.389E+03 0.150E+03   -.167E+02 0.150E+02 -.255E+02
   0.758E+02 -.363E+03 0.485E+02   -.985E+02 0.378E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.887E+02 -.123E+02   0.422E+03 -.738E+02 -.139E+01   -.259E+02 -.150E+02 0.137E+02
   0.143E+03 -.336E+03 -.362E+00   -.174E+03 0.350E+03 -.842E+01   0.310E+02 -.146E+02 0.881E+01
   0.758E+02 -.376E+03 0.102E+03   -.101E+03 0.393E+03 -.123E+03   0.257E+02 -.175E+02 0.218E+02
   -.317E+03 -.900E+02 -.210E+03   0.336E+03 0.121E+03 0.219E+03   -.189E+02 -.309E+02 -.984E+01
   -.220E+03 -.128E+03 -.161E+03   0.232E+03 0.150E+03 0.156E+03   -.123E+02 -.223E+02 0.427E+01
   0.284E+03 0.397E+03 -.192E+03   -.288E+03 -.432E+03 0.203E+03   0.352E+01 0.350E+02 -.113E+02
   0.620E+02 0.215E+03 0.111E+03   -.607E+02 -.221E+03 -.119E+03   -.136E+01 0.562E+01 0.772E+01
   0.624E+02 0.115E+03 0.237E+03   -.819E+02 -.104E+03 -.241E+03   0.196E+02 -.116E+02 0.370E+01
   -.979E+02 -.229E+03 -.429E+03   0.107E+03 0.237E+03 0.453E+03   -.956E+01 -.774E+01 -.241E+02
   -.549E+02 -.344E+03 -.326E+03   0.575E+02 0.359E+03 0.340E+03   -.260E+01 -.151E+02 -.135E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.811E+01 0.297E+03 0.277E+03   -.312E+02 -.316E+03 -.297E+03   0.232E+02 0.196E+02 0.198E+02
   0.942E+01 0.841E+02 0.127E+03   -.141E+00 -.124E+03 -.129E+03   -.931E+01 0.400E+02 0.214E+01
   0.237E+02 0.222E+03 -.394E+03   -.317E+02 -.221E+03 0.427E+03   0.805E+01 -.168E+01 -.324E+02
   0.464E+02 0.320E+03 0.384E+03   -.500E+02 -.333E+03 -.402E+03   0.361E+01 0.132E+02 0.180E+02
   0.235E+03 -.593E+01 -.255E+03   -.242E+03 -.165E+02 0.284E+03   0.670E+01 0.225E+02 -.288E+02
   -.165E+03 -.121E+03 0.314E+03   0.187E+03 0.993E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.384E+03   0.170E+03 0.162E+03 -.415E+03   -.207E+02 0.894E+01 0.308E+02
   -.147E+02 -.906E+02 -.401E+03   0.365E+02 0.875E+02 0.428E+03   -.219E+02 0.312E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.949E+01 0.113E+02 0.257E+02
   0.209E+03 -.176E+02 0.297E+03   -.205E+03 0.393E+02 -.314E+03   -.394E+01 -.218E+02 0.166E+02
   -.129E+03 0.317E+02 -.403E+03   0.124E+03 -.514E+02 0.426E+03   0.543E+01 0.197E+02 -.235E+02
   0.225E+03 -.410E+02 0.248E+03   -.223E+03 0.689E+02 -.253E+03   -.159E+01 -.280E+02 0.538E+01
   0.197E+03 0.834E+02 0.296E+03   -.195E+03 -.710E+02 -.308E+03   -.184E+01 -.125E+02 0.124E+02
   -.202E+03 0.399E+02 -.301E+03   0.197E+03 -.658E+02 0.316E+03   0.535E+01 0.260E+02 -.145E+02
   -.288E+03 0.341E+02 -.276E+03   0.292E+03 -.595E+02 0.284E+03   -.444E+01 0.255E+02 -.872E+01
   0.119E+03 -.405E+03 -.165E+02   -.122E+03 0.427E+03 0.202E+02   0.255E+01 -.222E+02 -.363E+01
   0.224E+03 -.440E+03 0.453E+02   -.233E+03 0.464E+03 -.482E+02   0.826E+01 -.235E+02 0.286E+01
   0.103E+03 0.150E+03 -.650E+02   -.101E+03 -.153E+03 0.423E+02   -.199E+01 0.245E+01 0.227E+02
   -.866E+02 -.203E+03 -.198E+03   0.780E+02 0.223E+03 0.172E+03   0.857E+01 -.208E+02 0.260E+02
   0.735E+02 0.783E+02 -.541E+02   -.683E+02 -.674E+02 0.280E+02   -.526E+01 -.109E+02 0.261E+02
   0.295E+03 0.287E+03 0.993E+02   -.312E+03 -.296E+03 -.111E+03   0.170E+02 0.947E+01 0.117E+02
   -.323E+03 -.676E+02 -.356E+02   0.345E+03 0.791E+02 0.126E+02   -.213E+02 -.115E+02 0.231E+02
   -.358E+03 -.128E+03 -.239E+02   0.377E+03 0.144E+03 0.207E+00   -.183E+02 -.159E+02 0.238E+02
   -.162E+02 -.257E+03 -.845E+02   0.155E+02 0.276E+03 0.625E+02   0.700E+00 -.188E+02 0.222E+02
   0.311E+03 0.742E+02 0.328E+02   -.326E+03 -.863E+02 -.664E+01   0.149E+02 0.122E+02 -.263E+02
   -.182E+02 0.234E+03 -.306E+02   0.222E+02 -.228E+03 0.526E+02   -.404E+01 -.622E+01 -.221E+02
   0.305E+03 0.107E+03 0.172E+03   -.322E+03 -.121E+03 -.167E+03   0.170E+02 0.146E+02 -.504E+01
   0.301E+03 0.481E+01 0.445E+02   -.330E+03 -.148E+02 -.479E+02   0.290E+02 0.101E+02 0.342E+01
   -.239E+03 0.453E+03 -.756E+02   0.248E+03 -.476E+03 0.839E+02   -.914E+01 0.234E+02 -.831E+01
   -.637E+02 0.450E+03 0.342E+02   0.675E+02 -.476E+03 -.293E+02   -.389E+01 0.265E+02 -.493E+01
   -.180E+03 -.261E+03 0.102E+02   0.198E+03 0.274E+03 0.179E+02   -.183E+02 -.130E+02 -.282E+02
   -.180E+03 -.241E+03 0.552E+02   0.182E+03 0.255E+03 -.321E+02   -.120E+01 -.137E+02 -.232E+02
   -.437E+02 -.997E+02 0.585E+02   0.391E+02 0.881E+02 -.395E+02   0.466E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.821E+01 0.708E+01 0.425E+02   0.206E-12 0.966E-12 -.113E-11   0.836E+01 -.699E+01 -.423E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05416      7.24649      7.98338        -0.008214     -0.015745     -0.029801
     -1.22617      2.72016     12.19616         0.003462     -0.006740     -0.009445
     -1.59099      2.77451      1.44018         0.000481      0.000542     -0.006551
      3.20176     10.20238      5.68442         0.002392      0.000441      0.000453
      4.01809      3.78641      6.27066         0.009523      0.000730      0.000468
     -1.33925     10.57633     10.70963         0.001850      0.003744      0.004945
      5.22004      9.27793      1.66998         0.009990      0.009811      0.004621
      8.37985      1.35836      2.98937        -0.001149      0.001174      0.000208
      8.67104      9.03895     12.59281        -0.005543      0.002446     -0.005353
     -3.77132     11.62700     12.57366        -0.003228      0.002286      0.000373
      5.59803      8.99906     12.37425        -0.003318      0.002251     -0.000508
      8.37044      9.19818      1.75763        -0.000953      0.008936      0.009265
      1.44285      2.74823      1.70075        -0.003188      0.000823      0.001781
     -1.33650      5.10485      7.51425        -0.002422     -0.004811      0.001597
      9.85617      4.08149      3.20866         0.001180     -0.000664      0.001785
      5.43033      1.41863      2.94920         0.004262      0.002706     -0.003322
      1.68993      5.29456     10.76513        -0.007211      0.002204      0.008621
      8.60594      1.25684      5.88340         0.001733     -0.001669      0.000602
     -1.54382     10.53459      7.69857        -0.001258     -0.006835     -0.013059
      5.35263      6.79374      3.36461        -0.001414      0.000403     -0.003818
      1.77239     10.63250     10.85632         0.001747      0.004891     -0.001491
     -2.79334      7.90200     10.64831         0.001092     -0.001935     -0.000420
      8.62629      6.30161      6.38448         0.007279     -0.001708     -0.000950
     -1.37483      5.22414     10.73676        -0.003073     -0.005136      0.005867
      5.66703      1.34185      6.15461        -0.001952      0.003983     -0.008811
      5.59694      6.50738      6.54129        -0.011854      0.019861      0.018621
     -2.92282      7.69985      7.49371        -0.001241     -0.020202     -0.000595
      3.78712      4.01054      3.18827         0.003398      0.005657      0.001292
      3.11329      8.00673     10.97458        -0.012246      0.009845     -0.003955
     10.31351      3.84640      6.24227        -0.004275      0.005138     -0.006081
      2.99173      0.08545      1.87346        -0.005982      0.005940      0.004781
      1.69600      4.99438      7.47935        -0.005301     -0.003586      0.004679
      1.64842     10.37869      7.67331         0.009718      0.006237      0.012025
      1.79880      2.65785     12.28833        -0.003822     -0.001082      0.001525
      8.33115      6.57377      3.20827        -0.004262      0.004642      0.001614
     11.13920      0.06982     12.18161        -0.010636     -0.006872     -0.006711
     10.83718      0.22544      1.37842         0.007293      0.003568     -0.004196
     12.04466      1.15372      1.44866        -0.004087     -0.003738     -0.007645
     -1.42894      8.95428     10.55765        -0.000478     -0.003069      0.001706
      0.03612      5.37688     11.29381        -0.000657     -0.001763      0.006143
     -1.88445      6.66621      6.97489        -0.003076      0.001875      0.001284
      2.21182      6.19135      6.69671         0.002674      0.002955     -0.002440
      7.09035      1.48617      6.72008         0.001112     -0.004025      0.004396
      5.18401     10.71366     11.87466         0.000028     -0.008471     -0.008601
      6.71774      9.72820      1.93996        -0.003301      0.007065      0.019668
     -5.13549     10.60414     12.58185        -0.003013     -0.002096     -0.000483
      8.61298      2.88518      3.39500        -0.000834     -0.005094      0.003372
      4.97627      5.03971      6.57261         0.010216     -0.003771      0.006822
      4.75555      3.01434      2.57566        -0.000603      0.004754     -0.002293
      2.36555      9.17676     11.63964         0.006072     -0.010458     -0.006461
      0.21123     10.16732      7.36507        -0.017929     -0.001464     -0.016464
      9.28678      4.76258      6.91425         0.002838     -0.003108      0.003000
      0.30754      2.39985     11.78994        -0.008187      0.000294     -0.005514
      1.97458      1.18783      2.23138         0.007486     -0.010215      0.000425
      6.89866      6.36806      2.68371         0.002748      0.002227     -0.002972
     11.08793      3.48351      2.19754        -0.002569     -0.001703     -0.000023
     -2.35891     11.15401     11.78039         0.004224     -0.001183     -0.016881
     -1.89324      3.81126     11.20019        -0.004995      0.002017     -0.000859
     11.61954      3.86194      7.02995         0.004302     -0.003853      0.005088
      4.82811      7.40299      7.47377         0.026619     -0.020247     -0.013760
     -1.85740     11.75931      6.46184        -0.002032     -0.008057     -0.005889
      4.58193      8.01212     11.33021        -0.001645     -0.002898      0.005616
      4.65826      8.21469      2.72714        -0.000361      0.002519      0.003280
      4.20637      0.21975      2.81044         0.004217      0.004753      0.002998
     -4.22455      7.52907      6.69953         0.005953     -0.000239     -0.003348
      2.31415      3.84730     11.48505        -0.001220      0.006602     -0.002778
      2.41912      3.94047      2.55104         0.001799      0.000988      0.001596
      9.88838      0.10957     11.34789         0.013909      0.004517      0.008573
      8.75945      8.01364      3.03210         0.000598     -0.006923      0.004339
      2.33256     11.47333      6.67515         0.002850     -0.001392      0.002970
      2.64997      3.78398      7.16670        -0.011442      0.006962      0.011365
     -4.15621      8.38014     11.49655        -0.002385      0.001088      0.008679
      9.57810      0.85967      1.92199        -0.004274      0.005483      0.001228
     -0.19715      2.96089      2.14547         0.005199     -0.000419      0.006036
      0.17095     11.00167     11.12590        -0.017627     -0.000759     -0.003872
     -2.29709      6.27822     11.25423        -0.006736      0.004137      0.000316
      0.29424      4.61545      7.06404         0.018823     -0.004484     -0.000089
      2.48871      9.24258      6.91847         0.002779      0.005984     -0.001489
      4.79351      2.46323      6.80720         0.006424     -0.008904      0.000382
      7.20295      8.67543     12.02196         0.009469      0.000806     -0.007737
      4.22010     10.66415      2.02238         0.001762      0.001303      0.011538
      2.59889      1.44867     11.94252         0.000767     -0.005165     -0.000279
      9.27252      5.58095      2.52729         0.000088     -0.002914     -0.004936
      7.01612      6.37633      7.05609        -0.010287      0.003714      0.003922
      6.98019      1.08643      2.28607         0.004018      0.002880     -0.005759
     -2.37925      9.09906      7.21291         0.013647      0.017726     -0.010912
      2.51201      6.66370     11.39737        -0.008296      0.004929      0.004237
      4.29994      5.42015      3.14613        -0.003160     -0.002429     -0.004325
     11.84040      1.42834     12.03059         0.004558      0.007229      0.007305
     -4.53082     10.48303      2.08374         0.001543     -0.004785      0.007106
      9.80499      2.39862      6.29134        -0.003778     -0.005165     -0.001368
     -1.38409      3.20821     13.68861         0.004586      0.006234      0.016964
     -1.66096     11.20482      9.23260         0.002218     -0.004448     -0.017287
     -1.31179      5.13766      9.23026         0.000890     -0.003326     -0.006737
      2.89463      8.22825      9.47523         0.001384      0.012899      0.039171
      5.72106      1.60993      4.67694         0.006168      0.004817      0.012231
      4.86655      8.93587      0.15916         0.013139      0.011200      0.010015
      3.47842      0.31117      0.45013         0.001698     -0.001759     -0.004795
     10.57408      4.29415      4.81254         0.000331      0.000093      0.007880
      5.51648      6.98822      5.10752        -0.000064     -0.006265      0.017147
     -3.20365      7.46830      8.96124         0.001260      0.004287     -0.004908
      1.80275      5.26189      8.99269        -0.005761     -0.001209     -0.019703
      3.59615      3.63012      4.72160         0.004181      0.004727     -0.007490
      3.68951     11.74223     13.64415        -0.000859     -0.011194      0.004357
      8.73255      8.44260      0.27552        -0.010522      0.005419      0.007323
      8.62422      0.48075      4.34457        -0.003397     -0.002694     -0.001208
      2.06169     10.70731      9.05447        -0.011800     -0.008588     -0.029461
      1.73773      2.98184     13.77334        -0.006053     -0.001012      0.000010
      8.33362      6.21355      4.70040        -0.004005     -0.004475     -0.009775
 -----------------------------------------------------------------------------------
    total drift:                                0.150822      0.087257      0.158181


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85977072 eV

  energy  without entropy=    -1001.85977072  energy(sigma->0) =    -1001.85977072
 
 d Force = 0.3324067E-03[ 0.239E-03, 0.426E-03]  d Energy = 0.4637939E-03-0.131E-03
 d Force =-0.1387809E+01[-0.140E+01,-0.138E+01]  d Ewald  =-0.1568843E+01 0.181E+00


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


    POTLOK:  cpu time      2.3514: real time      2.3580


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


 stress matrix after NEB project (eV)
     -0.49258      0.03732     -0.00682
      0.03996     -0.49561     -0.04699
     -0.00743     -0.04588     -0.67031
  FORCES: max atom, RMS     0.041263    0.012982
  FORCE total and by dimension    0.135535    0.039171
  Stress total and by dimension    0.972102    0.670310


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


    WAVPRE:  cpu time      0.0197: real time      0.0200
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44331.40 KBytes
  max/ min on nodes  :       1655.43        994.17

    ORTHCH:  cpu time      0.2046: real time      0.2051
    POTLOK:  cpu time      2.3438: real time      2.3501
    EDDIAG:  cpu time      0.5361: real time      0.5378
     LOOP+:  cpu time    116.9480: real time    117.2849


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      3.2034: real time      3.2124
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2108: real time      3.2198

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) : 0.1082214E-04  (-0.2938484E-03)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9324951 magnetization       0.6296594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.37745990
  Ewald energy   TEWEN  =     -5692.59909470
  -Hartree energ DENC   =    -63977.30623896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29874246
  PAW double counting   =     84640.56196880   -92077.00677263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.46266744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85976096 eV

  energy without entropy =    -1001.85976096  energy(sigma->0) =    -1001.85976096


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




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


    TRIAL :  cpu time      2.6662: real time      2.6740
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.6672: real time      2.6754

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.8302988E-05  (-0.8302968E-05)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9324951 magnetization       0.6296594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.37745990
  Ewald energy   TEWEN  =     -5692.59909470
  -Hartree energ DENC   =    -63977.30623896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29874246
  PAW double counting   =     84640.56196880   -92077.00677263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.46267574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85976927 eV

  energy without entropy =    -1001.85976927  energy(sigma->0) =    -1001.85976927


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




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


    TRIAL :  cpu time      2.1280: real time      2.1340
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1295: real time      2.1355

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8987845E-06  (-0.8991574E-06)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9324951 magnetization       0.6296594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.37745990
  Ewald energy   TEWEN  =     -5692.59909470
  -Hartree energ DENC   =    -63977.30623896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29874246
  PAW double counting   =     84640.56196880   -92077.00677263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.46267664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85977016 eV

  energy without entropy =    -1001.85977016  energy(sigma->0) =    -1001.85977016


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




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


    TRIAL :  cpu time      1.8461: real time      1.8515
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.8478: real time      1.8531

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.1469452E-06  (-0.1477462E-06)
 number of electron     770.9999995 magnetization       1.0000002
 augmentation part      163.9324951 magnetization       0.6296594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.37745990
  Ewald energy   TEWEN  =     -5692.59909470
  -Hartree energ DENC   =    -63977.30623896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29874246
  PAW double counting   =     84640.56196880   -92077.00677263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.46267679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85977031 eV

  energy without entropy =    -1001.85977031  energy(sigma->0) =    -1001.85977031


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7719: real time      1.7767
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      1.9201: real time      1.9277

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) :-0.7954077E-07  (-0.7781739E-07)
 number of electron     770.9999995 magnetization       1.0000003
 augmentation part      163.9319951 magnetization       0.6297316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.37745990
  Ewald energy   TEWEN  =     -5692.59909470
  -Hartree energ DENC   =    -63977.30623896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29874246
  PAW double counting   =     84640.56196880   -92077.00677263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.46267687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85977039 eV

  energy without entropy =    -1001.85977039  energy(sigma->0) =    -1001.85977039


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4561
    SETDIJ:  cpu time      1.7626: real time      1.7675
    TRIAL :  cpu time      1.9718: real time      1.9777
    CORREC:  cpu time      2.6576: real time      2.6648
    CHARGE:  cpu time      0.1477: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      6.9956: real time      7.0158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6832994E-04  ( 0.3205738E-06)
 number of electron     770.9999995 magnetization       1.0000003
 augmentation part      163.9322052 magnetization       0.6297117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.37745990
  Ewald energy   TEWEN  =     -5692.59909470
  -Hartree energ DENC   =    -63977.25675136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29030358
  PAW double counting   =     84640.95312883   -92077.41794898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.48364093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85970206 eV

  energy without entropy =    -1001.85970206  energy(sigma->0) =    -1001.85970206


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4427
    SETDIJ:  cpu time      1.8555: real time      1.8606
    TRIAL :  cpu time      1.9969: real time      2.0027
    CORREC:  cpu time      3.2595: real time      3.2686
    EDDIAG:  cpu time      0.5368: real time      0.5385
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      8.2414: real time      8.2648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4669811E-05  (-0.2041731E-05)
 number of electron     770.9999995 magnetization       1.0000003
 augmentation part      163.9325338 magnetization       0.6297261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.37745990
  Ewald energy   TEWEN  =     -5692.59909470
  -Hartree energ DENC   =    -63977.19723078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.28867873
  PAW double counting   =     84640.79360912   -92077.23101981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.56895079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.85970673 eV

  energy without entropy =    -1001.85970673  energy(sigma->0) =    -1001.85970673


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


  average scaling for gradient   0.8599


 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 -90.2392       2 -54.0363       3 -52.7414       4 -54.7985       5 -54.5533
       6 -50.7501       7 -51.8872       8 -52.7155       9 -50.1538      10-103.8351
      11-104.3806      12-103.9743      13-105.3713      14-105.9119      15-104.9362
      16-105.4331      17-106.0553      18-106.4582      19-105.4582      20-105.2520
      21-105.5538      22-104.1330      23-105.5272      24 -85.1066      25 -85.5670
      26 -85.1176      27 -84.5610      28 -85.3142      29 -84.4625      30 -84.9052
      31 -83.9988      32 -85.6131      33 -86.5276      34 -85.0371      35 -84.1724
      36 -85.9644      37 -86.3072      38-126.4535      39-122.8219      40-125.3912
      41-124.9939      42-125.3763      43-125.8836      44-125.4374      45-123.3060
      46-122.3566      47-124.1905      48-126.5211      49-125.3200      50-124.8931
      51-126.3721      52-125.1060      53-126.1737      54-124.4697      55-124.5670
      56-124.1175      57-122.5925      58-126.1731      59-125.1941      60-124.9237
      61-125.5126      62-124.5674      63-123.7197      64-124.4763      65-124.8462
      66-125.2386      67-125.2448      68-125.6813      69-124.1880      70-127.7490
      71-126.6092      72-122.4152      73-126.5542      74-124.1357      75-123.1510
      76-124.8290      77-125.7848      78-127.2864      79-126.5681      80-122.4190
      81-126.1312      82-124.6818      83-124.4244      84-125.2271      85-124.0839
      86-124.9618      87-125.0432      88-125.3528      89-126.8151      90-124.1722
      91-125.5712      92-125.5057      93-123.0904      94-125.4448      95-124.9073
      96-125.5900      97-123.4919      98-124.1174      99-124.9821     100-125.2762
     101-124.4624     102-126.0915     103-126.5121     104-127.2978     105-122.1901
     106-124.7594     107-126.3615     108-125.2593     109-124.7322
 
 
 
 E-fermi :  -0.7601     XC(G=0):  -6.7468     alpha+bet : -6.2012

 Fermi energy:        -0.7601377316

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7392      1.00000
      2    -140.5089      1.00000
      3    -139.9835      1.00000
      4    -138.6746      1.00000
      5    -138.6501      1.00000
      6    -137.8200      1.00000
      7    -136.6846      1.00000
      8    -136.0897      1.00000
      9    -118.3192      1.00000
     10    -107.2777      1.00000
     11    -106.8790      1.00000
     12    -106.7339      1.00000
     13    -106.3762      1.00000
     14    -106.3503      1.00000
     15    -106.2814      1.00000
     16    -106.2533      1.00000
     17    -106.1960      1.00000
     18    -106.0742      1.00000
     19    -105.7593      1.00000
     20    -105.2051      1.00000
     21    -104.9555      1.00000
     22    -104.7989      1.00000
     23    -104.6563      1.00000
     24     -95.0304      1.00000
     25     -94.9647      1.00000
     26     -94.8549      1.00000
     27     -94.7325      1.00000
     28     -94.7278      1.00000
     29     -94.7240      1.00000
     30     -94.2272      1.00000
     31     -94.1923      1.00000
     32     -94.1788      1.00000
     33     -92.9514      1.00000
     34     -92.9327      1.00000
     35     -92.8842      1.00000
     36     -92.8478      1.00000
     37     -92.8246      1.00000
     38     -92.8181      1.00000
     39     -92.1142      1.00000
     40     -91.9979      1.00000
     41     -91.9906      1.00000
     42     -90.9114      1.00000
     43     -90.9017      1.00000
     44     -90.8884      1.00000
     45     -90.3112      1.00000
     46     -90.3024      1.00000
     47     -90.2949      1.00000
     48     -74.8501      1.00000
     49     -74.3303      1.00000
     50     -73.2890      1.00000
     51     -67.0778      1.00000
     52     -66.9868      1.00000
     53     -66.9523      1.00000
     54     -66.6296      1.00000
     55     -66.6118      1.00000
     56     -66.5834      1.00000
     57     -66.4907      1.00000
     58     -66.4589      1.00000
     59     -66.4404      1.00000
     60     -66.1616      1.00000
     61     -66.1112      1.00000
     62     -66.0970      1.00000
     63     -66.0853      1.00000
     64     -66.0637      1.00000
     65     -66.0544      1.00000
     66     -66.0397      1.00000
     67     -66.0333      1.00000
     68     -66.0127      1.00000
     69     -65.9816      1.00000
     70     -65.9501      1.00000
     71     -65.9425      1.00000
     72     -65.9336      1.00000
     73     -65.9303      1.00000
     74     -65.8983      1.00000
     75     -65.8374      1.00000
     76     -65.8112      1.00000
     77     -65.7617      1.00000
     78     -65.5073      1.00000
     79     -65.4839      1.00000
     80     -65.4727      1.00000
     81     -64.9866      1.00000
     82     -64.9333      1.00000
     83     -64.8765      1.00000
     84     -64.7313      1.00000
     85     -64.6893      1.00000
     86     -64.6316      1.00000
     87     -64.5582      1.00000
     88     -64.5363      1.00000
     89     -64.4859      1.00000
     90     -64.4294      1.00000
     91     -64.3886      1.00000
     92     -64.3369      1.00000
     93     -26.3149      1.00000
     94     -25.9918      1.00000
     95     -25.2230      1.00000
     96     -24.9811      1.00000
     97     -24.9602      1.00000
     98     -24.6882      1.00000
     99     -24.6558      1.00000
    100     -24.4859      1.00000
    101     -24.3530      1.00000
    102     -24.2665      1.00000
    103     -23.9322      1.00000
    104     -23.8234      1.00000
    105     -23.7587      1.00000
    106     -23.7024      1.00000
    107     -23.5509      1.00000
    108     -23.5170      1.00000
    109     -23.4048      1.00000
    110     -23.3775      1.00000
    111     -23.3356      1.00000
    112     -23.1184      1.00000
    113     -23.0931      1.00000
    114     -22.9886      1.00000
    115     -22.9139      1.00000
    116     -22.7106      1.00000
    117     -22.6795      1.00000
    118     -22.5728      1.00000
    119     -22.5291      1.00000
    120     -22.3780      1.00000
    121     -22.3395      1.00000
    122     -22.3089      1.00000
    123     -22.3021      1.00000
    124     -22.2222      1.00000
    125     -22.1301      1.00000
    126     -22.0552      1.00000
    127     -22.0440      1.00000
    128     -22.0066      1.00000
    129     -21.9225      1.00000
    130     -21.8885      1.00000
    131     -21.8254      1.00000
    132     -21.7688      1.00000
    133     -21.7344      1.00000
    134     -21.6847      1.00000
    135     -21.6159      1.00000
    136     -21.6026      1.00000
    137     -21.5391      1.00000
    138     -21.5055      1.00000
    139     -21.4723      1.00000
    140     -21.3912      1.00000
    141     -21.3488      1.00000
    142     -21.2950      1.00000
    143     -21.2005      1.00000
    144     -21.1437      1.00000
    145     -21.0795      1.00000
    146     -21.0250      1.00000
    147     -21.0035      1.00000
    148     -20.8596      1.00000
    149     -20.8269      1.00000
    150     -20.7554      1.00000
    151     -20.5983      1.00000
    152     -20.5737      1.00000
    153     -20.4162      1.00000
    154     -20.2788      1.00000
    155     -20.2694      1.00000
    156     -19.8180      1.00000
    157     -19.6769      1.00000
    158     -19.5094      1.00000
    159     -19.2583      1.00000
    160     -19.0007      1.00000
    161     -18.8340      1.00000
    162     -18.5447      1.00000
    163     -18.4783      1.00000
    164     -18.3401      1.00000
    165     -14.4951      1.00000
    166     -13.6644      1.00000
    167     -13.2454      1.00000
    168     -12.9433      1.00000
    169     -12.3113      1.00000
    170     -12.2655      1.00000
    171     -12.1823      1.00000
    172     -12.0820      1.00000
    173     -11.8444      1.00000
    174     -11.6462      1.00000
    175     -11.4903      1.00000
    176     -11.3507      1.00000
    177     -11.2340      1.00000
    178     -11.1157      1.00000
    179     -10.9410      1.00000
    180     -10.8335      1.00000
    181     -10.6142      1.00000
    182     -10.5658      1.00000
    183     -10.4919      1.00000
    184     -10.3691      1.00000
    185     -10.3059      1.00000
    186     -10.1918      1.00000
    187     -10.0903      1.00000
    188     -10.0274      1.00000
    189      -9.9478      1.00000
    190      -9.8502      1.00000
    191      -9.7408      1.00000
    192      -9.6558      1.00000
    193      -9.5908      1.00000
    194      -9.4773      1.00000
    195      -9.4355      1.00000
    196      -9.3298      1.00000
    197      -9.2276      1.00000
    198      -9.2140      1.00000
    199      -9.1450      1.00000
    200      -9.1179      1.00000
    201      -9.0437      1.00000
    202      -8.9158      1.00000
    203      -8.8537      1.00000
    204      -8.7087      1.00000
    205      -8.6612      1.00000
    206      -8.5975      1.00000
    207      -8.5061      1.00000
    208      -8.4704      1.00000
    209      -8.4030      1.00000
    210      -8.3783      1.00000
    211      -8.3247      1.00000
    212      -8.2869      1.00000
    213      -8.2713      1.00000
    214      -8.2151      1.00000
    215      -8.1896      1.00000
    216      -8.1467      1.00000
    217      -8.0294      1.00000
    218      -8.0052      1.00000
    219      -7.9731      1.00000
    220      -7.9203      1.00000
    221      -7.8956      1.00000
    222      -7.8200      1.00000
    223      -7.6629      1.00000
    224      -7.6141      1.00000
    225      -7.5514      1.00000
    226      -7.5089      1.00000
    227      -7.4106      1.00000
    228      -7.3011      1.00000
    229      -7.2755      1.00000
    230      -7.1928      1.00000
    231      -7.1699      1.00000
    232      -7.1527      1.00000
    233      -7.1046      1.00000
    234      -7.0747      1.00000
    235      -7.0006      1.00000
    236      -6.9306      1.00000
    237      -6.9272      1.00000
    238      -6.8833      1.00000
    239      -6.8010      1.00000
    240      -6.7359      1.00000
    241      -6.6897      1.00000
    242      -6.6347      1.00000
    243      -6.5932      1.00000
    244      -6.5579      1.00000
    245      -6.5570      1.00000
    246      -6.4981      1.00000
    247      -6.4846      1.00000
    248      -6.4460      1.00000
    249      -6.4406      1.00000
    250      -6.3338      1.00000
    251      -6.3136      1.00000
    252      -6.2976      1.00000
    253      -6.2467      1.00000
    254      -6.1597      1.00000
    255      -6.1058      1.00000
    256      -6.1004      1.00000
    257      -6.0407      1.00000
    258      -5.9865      1.00000
    259      -5.9858      1.00000
    260      -5.9501      1.00000
    261      -5.9318      1.00000
    262      -5.8803      1.00000
    263      -5.8633      1.00000
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    392       4.3534      0.00000
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    411       6.1014      0.00000
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    415       6.2438      0.00000
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    417       6.4155      0.00000
    418       6.4512      0.00000
    419       6.4855      0.00000
    420       6.4927      0.00000
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    450       7.6457      0.00000
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    520       9.7783      0.00000
 Fermi energy:        -0.7601377316

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7393      1.00000
      2    -140.5089      1.00000
      3    -139.9835      1.00000
      4    -138.6746      1.00000
      5    -138.6501      1.00000
      6    -137.8200      1.00000
      7    -136.6846      1.00000
      8    -136.0897      1.00000
      9    -117.0408      1.00000
     10    -107.2777      1.00000
     11    -106.8790      1.00000
     12    -106.7339      1.00000
     13    -106.3762      1.00000
     14    -106.3503      1.00000
     15    -106.2814      1.00000
     16    -106.2533      1.00000
     17    -106.1960      1.00000
     18    -106.0742      1.00000
     19    -105.7593      1.00000
     20    -105.2051      1.00000
     21    -104.9555      1.00000
     22    -104.7989      1.00000
     23    -104.6563      1.00000
     24     -95.0306      1.00000
     25     -94.9648      1.00000
     26     -94.8549      1.00000
     27     -94.7325      1.00000
     28     -94.7278      1.00000
     29     -94.7240      1.00000
     30     -94.2272      1.00000
     31     -94.1923      1.00000
     32     -94.1788      1.00000
     33     -92.9514      1.00000
     34     -92.9327      1.00000
     35     -92.8842      1.00000
     36     -92.8478      1.00000
     37     -92.8246      1.00000
     38     -92.8181      1.00000
     39     -92.1142      1.00000
     40     -91.9979      1.00000
     41     -91.9906      1.00000
     42     -90.9114      1.00000
     43     -90.9017      1.00000
     44     -90.8884      1.00000
     45     -90.3112      1.00000
     46     -90.3024      1.00000
     47     -90.2949      1.00000
     48     -72.9870      1.00000
     49     -72.9403      1.00000
     50     -72.8764      1.00000
     51     -67.0778      1.00000
     52     -66.9868      1.00000
     53     -66.9523      1.00000
     54     -66.6296      1.00000
     55     -66.6117      1.00000
     56     -66.5834      1.00000
     57     -66.4907      1.00000
     58     -66.4589      1.00000
     59     -66.4403      1.00000
     60     -66.1616      1.00000
     61     -66.1112      1.00000
     62     -66.0969      1.00000
     63     -66.0853      1.00000
     64     -66.0637      1.00000
     65     -66.0543      1.00000
     66     -66.0397      1.00000
     67     -66.0333      1.00000
     68     -66.0127      1.00000
     69     -65.9816      1.00000
     70     -65.9501      1.00000
     71     -65.9425      1.00000
     72     -65.9336      1.00000
     73     -65.9303      1.00000
     74     -65.8983      1.00000
     75     -65.8374      1.00000
     76     -65.8112      1.00000
     77     -65.7616      1.00000
     78     -65.5073      1.00000
     79     -65.4839      1.00000
     80     -65.4727      1.00000
     81     -64.9866      1.00000
     82     -64.9333      1.00000
     83     -64.8765      1.00000
     84     -64.7313      1.00000
     85     -64.6893      1.00000
     86     -64.6316      1.00000
     87     -64.5582      1.00000
     88     -64.5363      1.00000
     89     -64.4859      1.00000
     90     -64.4294      1.00000
     91     -64.3886      1.00000
     92     -64.3369      1.00000
     93     -26.3143      1.00000
     94     -25.9918      1.00000
     95     -25.2142      1.00000
     96     -24.9734      1.00000
     97     -24.9565      1.00000
     98     -24.6879      1.00000
     99     -24.6520      1.00000
    100     -24.4655      1.00000
    101     -24.3529      1.00000
    102     -24.2663      1.00000
    103     -23.9021      1.00000
    104     -23.8127      1.00000
    105     -23.7581      1.00000
    106     -23.7020      1.00000
    107     -23.5506      1.00000
    108     -23.5155      1.00000
    109     -23.3964      1.00000
    110     -23.3772      1.00000
    111     -23.3337      1.00000
    112     -23.1183      1.00000
    113     -23.0927      1.00000
    114     -22.9880      1.00000
    115     -22.9091      1.00000
    116     -22.7069      1.00000
    117     -22.6784      1.00000
    118     -22.5605      1.00000
    119     -22.5103      1.00000
    120     -22.3772      1.00000
    121     -22.3395      1.00000
    122     -22.3088      1.00000
    123     -22.3020      1.00000
    124     -22.2214      1.00000
    125     -22.0543      1.00000
    126     -22.0491      1.00000
    127     -22.0383      1.00000
    128     -22.0003      1.00000
    129     -21.9214      1.00000
    130     -21.8823      1.00000
    131     -21.8209      1.00000
    132     -21.7665      1.00000
    133     -21.7329      1.00000
    134     -21.6715      1.00000
    135     -21.5928      1.00000
    136     -21.5372      1.00000
    137     -21.5107      1.00000
    138     -21.4926      1.00000
    139     -21.4720      1.00000
    140     -21.3892      1.00000
    141     -21.3140      1.00000
    142     -21.2009      1.00000
    143     -21.1882      1.00000
    144     -21.1434      1.00000
    145     -21.0782      1.00000
    146     -21.0250      1.00000
    147     -21.0033      1.00000
    148     -20.8596      1.00000
    149     -20.8268      1.00000
    150     -20.7553      1.00000
    151     -20.5982      1.00000
    152     -20.5736      1.00000
    153     -20.4162      1.00000
    154     -20.2787      1.00000
    155     -20.2694      1.00000
    156     -19.8179      1.00000
    157     -19.6768      1.00000
    158     -19.5094      1.00000
    159     -19.2582      1.00000
    160     -19.0007      1.00000
    161     -18.8340      1.00000
    162     -18.5446      1.00000
    163     -18.4782      1.00000
    164     -18.3400      1.00000
    165     -14.4951      1.00000
    166     -13.6616      1.00000
    167     -13.2453      1.00000
    168     -12.9432      1.00000
    169     -12.3024      1.00000
    170     -12.2654      1.00000
    171     -12.1739      1.00000
    172     -12.0759      1.00000
    173     -11.8436      1.00000
    174     -11.6451      1.00000
    175     -11.4898      1.00000
    176     -11.3503      1.00000
    177     -11.2327      1.00000
    178     -11.1004      1.00000
    179     -10.9390      1.00000
    180     -10.8245      1.00000
    181     -10.6126      1.00000
    182     -10.5643      1.00000
    183     -10.4877      1.00000
    184     -10.3673      1.00000
    185     -10.2874      1.00000
    186     -10.1892      1.00000
    187     -10.0890      1.00000
    188     -10.0227      1.00000
    189      -9.9387      1.00000
    190      -9.8226      1.00000
    191      -9.7334      1.00000
    192      -9.6523      1.00000
    193      -9.5778      1.00000
    194      -9.4724      1.00000
    195      -9.4339      1.00000
    196      -9.3269      1.00000
    197      -9.2200      1.00000
    198      -9.2015      1.00000
    199      -9.1393      1.00000
    200      -9.1120      1.00000
    201      -9.0412      1.00000
    202      -8.9106      1.00000
    203      -8.7656      1.00000
    204      -8.6592      1.00000
    205      -8.6385      1.00000
    206      -8.5686      1.00000
    207      -8.4894      1.00000
    208      -8.4611      1.00000
    209      -8.3920      1.00000
    210      -8.3741      1.00000
    211      -8.3179      1.00000
    212      -8.2696      1.00000
    213      -8.2579      1.00000
    214      -8.2028      1.00000
    215      -8.1485      1.00000
    216      -8.0904      1.00000
    217      -8.0249      1.00000
    218      -7.9989      1.00000
    219      -7.9307      1.00000
    220      -7.9157      1.00000
    221      -7.8904      1.00000
    222      -7.8178      1.00000
    223      -7.6616      1.00000
    224      -7.6130      1.00000
    225      -7.5502      1.00000
    226      -7.5067      1.00000
    227      -7.3976      1.00000
    228      -7.2979      1.00000
    229      -7.2689      1.00000
    230      -7.1864      1.00000
    231      -7.1603      1.00000
    232      -7.1463      1.00000
    233      -7.1003      1.00000
    234      -7.0402      1.00000
    235      -6.9802      1.00000
    236      -6.9272      1.00000
    237      -6.9196      1.00000
    238      -6.8299      1.00000
    239      -6.7765      1.00000
    240      -6.6918      1.00000
    241      -6.6844      1.00000
    242      -6.6282      1.00000
    243      -6.5820      1.00000
    244      -6.5506      1.00000
    245      -6.5138      1.00000
    246      -6.4827      1.00000
    247      -6.4767      1.00000
    248      -6.4385      1.00000
    249      -6.4261      1.00000
    250      -6.3320      1.00000
    251      -6.2941      1.00000
    252      -6.2651      1.00000
    253      -6.1585      1.00000
    254      -6.1524      1.00000
    255      -6.1020      1.00000
    256      -6.0398      1.00000
    257      -5.9873      1.00000
    258      -5.9799      1.00000
    259      -5.9580      1.00000
    260      -5.9240      1.00000
    261      -5.9008      1.00000
    262      -5.8795      1.00000
    263      -5.8120      1.00000
    264      -5.7992      1.00000
    265      -5.7855      1.00000
    266      -5.7321      1.00000
    267      -5.6820      1.00000
    268      -5.6697      1.00000
    269      -5.6083      1.00000
    270      -5.5932      1.00000
    271      -5.5725      1.00000
    272      -5.4902      1.00000
    273      -5.4658      1.00000
    274      -5.4443      1.00000
    275      -5.4327      1.00000
    276      -5.4099      1.00000
    277      -5.4069      1.00000
    278      -5.3500      1.00000
    279      -5.3212      1.00000
    280      -5.3019      1.00000
    281      -5.2600      1.00000
    282      -5.2366      1.00000
    283      -5.2127      1.00000
    284      -5.1880      1.00000
    285      -5.1509      1.00000
    286      -5.1426      1.00000
    287      -5.1104      1.00000
    288      -5.0881      1.00000
    289      -5.0667      1.00000
    290      -5.0469      1.00000
    291      -4.9866      1.00000
    292      -4.9569      1.00000
    293      -4.9245      1.00000
    294      -4.8903      1.00000
    295      -4.8720      1.00000
    296      -4.8530      1.00000
    297      -4.8283      1.00000
    298      -4.8141      1.00000
    299      -4.8051      1.00000
    300      -4.7882      1.00000
    301      -4.7762      1.00000
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    304      -4.6928      1.00000
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    310      -4.5373      1.00000
    311      -4.4836      1.00000
    312      -4.4533      1.00000
    313      -4.4172      1.00000
    314      -4.4120      1.00000
    315      -4.3732      1.00000
    316      -4.3310      1.00000
    317      -4.3262      1.00000
    318      -4.2783      1.00000
    319      -4.2483      1.00000
    320      -4.2413      1.00000
    321      -4.2237      1.00000
    322      -4.1987      1.00000
    323      -4.1622      1.00000
    324      -4.1429      1.00000
    325      -4.1267      1.00000
    326      -4.0923      1.00000
    327      -4.0412      1.00000
    328      -4.0185      1.00000
    329      -3.9971      1.00000
    330      -3.9813      1.00000
    331      -3.9409      1.00000
    332      -3.9292      1.00000
    333      -3.8855      1.00000
    334      -3.8513      1.00000
    335      -3.8275      1.00000
    336      -3.7920      1.00000
    337      -3.7409      1.00000
    338      -3.7087      1.00000
    339      -3.6726      1.00000
    340      -3.6591      1.00000
    341      -3.6183      1.00000
    342      -3.6033      1.00000
    343      -3.5675      1.00000
    344      -3.5538      1.00000
    345      -3.4969      1.00000
    346      -3.4705      1.00000
    347      -3.4269      1.00000
    348      -3.4198      1.00000
    349      -3.3752      1.00000
    350      -3.3397      1.00000
    351      -3.2394      1.00000
    352      -3.2241      1.00000
    353      -3.2086      1.00000
    354      -3.1839      1.00000
    355      -3.1434      1.00000
    356      -3.1261      1.00000
    357      -3.0993      1.00000
    358      -3.0195      1.00000
    359      -2.9793      1.00000
    360      -2.9425      1.00000
    361      -2.9085      1.00000
    362      -2.8454      1.00000
    363      -2.8318      1.00000
    364      -2.7856      1.00000
    365      -2.7607      1.00000
    366      -2.7438      1.00000
    367      -2.7180      1.00000
    368      -2.6854      1.00000
    369      -2.6685      1.00000
    370      -2.6376      1.00000
    371      -2.5398      1.00000
    372      -2.4733      1.00000
    373      -2.4601      1.00000
    374      -2.4468      1.00000
    375      -2.3749      1.00000
    376      -2.2846      1.00000
    377      -2.1847      1.00000
    378      -2.1211      1.00000
    379      -2.0267      1.00000
    380      -1.7713      1.00000
    381      -1.6624      1.00000
    382      -1.6042      1.00000
    383      -1.2678      1.00000
    384      -1.1245      1.00000
    385      -0.9897      1.00000
    386      -0.5103      0.00000
    387       0.6882      0.00000
    388       2.4353      0.00000
    389       3.3299      0.00000
    390       3.9130      0.00000
    391       4.3047      0.00000
    392       4.3625      0.00000
    393       4.8322      0.00000
    394       4.9164      0.00000
    395       4.9981      0.00000
    396       5.1002      0.00000
    397       5.1188      0.00000
    398       5.2796      0.00000
    399       5.3759      0.00000
    400       5.4636      0.00000
    401       5.4718      0.00000
    402       5.5915      0.00000
    403       5.6674      0.00000
    404       5.7311      0.00000
    405       5.8100      0.00000
    406       5.8432      0.00000
    407       5.9122      0.00000
    408       5.9645      0.00000
    409       5.9739      0.00000
    410       6.0030      0.00000
    411       6.1035      0.00000
    412       6.1566      0.00000
    413       6.2026      0.00000
    414       6.2450      0.00000
    415       6.2600      0.00000
    416       6.3784      0.00000
    417       6.4263      0.00000
    418       6.4600      0.00000
    419       6.4948      0.00000
    420       6.5012      0.00000
    421       6.5814      0.00000
    422       6.6399      0.00000
    423       6.7246      0.00000
    424       6.7381      0.00000
    425       6.7889      0.00000
    426       6.8045      0.00000
    427       6.8592      0.00000
    428       6.9060      0.00000
    429       6.9195      0.00000
    430       6.9703      0.00000
    431       6.9860      0.00000
    432       7.0569      0.00000
    433       7.0712      0.00000
    434       7.0898      0.00000
    435       7.1384      0.00000
    436       7.1842      0.00000
    437       7.2624      0.00000
    438       7.2865      0.00000
    439       7.3012      0.00000
    440       7.3589      0.00000
    441       7.3766      0.00000
    442       7.4097      0.00000
    443       7.4292      0.00000
    444       7.4584      0.00000
    445       7.5316      0.00000
    446       7.5733      0.00000
    447       7.5977      0.00000
    448       7.6011      0.00000
    449       7.6359      0.00000
    450       7.6515      0.00000
    451       7.6545      0.00000
    452       7.6993      0.00000
    453       7.7106      0.00000
    454       7.7694      0.00000
    455       7.7856      0.00000
    456       7.8097      0.00000
    457       7.8138      0.00000
    458       7.8674      0.00000
    459       7.9084      0.00000
    460       7.9386      0.00000
    461       7.9869      0.00000
    462       8.0070      0.00000
    463       8.0297      0.00000
    464       8.0633      0.00000
    465       8.0694      0.00000
    466       8.1087      0.00000
    467       8.1256      0.00000
    468       8.1352      0.00000
    469       8.1623      0.00000
    470       8.2169      0.00000
    471       8.2569      0.00000
    472       8.2795      0.00000
    473       8.3128      0.00000
    474       8.3194      0.00000
    475       8.3467      0.00000
    476       8.3546      0.00000
    477       8.4114      0.00000
    478       8.4405      0.00000
    479       8.4531      0.00000
    480       8.4905      0.00000
    481       8.5218      0.00000
    482       8.5522      0.00000
    483       8.5672      0.00000
    484       8.6228      0.00000
    485       8.6386      0.00000
    486       8.6474      0.00000
    487       8.6866      0.00000
    488       8.7120      0.00000
    489       8.7334      0.00000
    490       8.7519      0.00000
    491       8.7897      0.00000
    492       8.8225      0.00000
    493       8.8604      0.00000
    494       8.8708      0.00000
    495       8.9308      0.00000
    496       9.0010      0.00000
    497       9.0109      0.00000
    498       9.0549      0.00000
    499       9.0728      0.00000
    500       9.1188      0.00000
    501       9.1652      0.00000
    502       9.1793      0.00000
    503       9.2330      0.00000
    504       9.2425      0.00000
    505       9.2756      0.00000
    506       9.3111      0.00000
    507       9.3484      0.00000
    508       9.3825      0.00000
    509       9.4058      0.00000
    510       9.4314      0.00000
    511       9.4724      0.00000
    512       9.4827      0.00000
    513       9.5018      0.00000
    514       9.5483      0.00000
    515       9.5789      0.00000
    516       9.6310      0.00000
    517       9.6893      0.00000
    518       9.7032      0.00000
    519       9.7217      0.00000
    520       9.7802      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
-79.590  16.947 -16.820   0.060   0.035   0.009   0.052   0.029
 16.947   3.725  -6.536  -0.006  -0.008   0.006  -0.005  -0.008
-16.820  -6.536  15.607   0.010   0.011  -0.018   0.006   0.008
  0.060  -0.006   0.010 -75.915  -0.525  -0.213 -66.145  -0.439
  0.035  -0.008   0.011  -0.525 -76.318  -0.001  -0.439 -66.482
  0.009   0.006  -0.018  -0.213  -0.001 -76.281  -0.179  -0.001
  0.052  -0.005   0.006 -66.145  -0.439  -0.179 -57.684  -0.368
  0.029  -0.008   0.008  -0.439 -66.482  -0.001  -0.368 -57.966
  0.011   0.006  -0.021  -0.179  -0.001 -66.454  -0.151  -0.000
  0.022  -0.011   0.013   6.825  -0.299  -0.115   3.526  -0.271
  0.023  -0.000   0.013  -0.299   6.588   0.000  -0.271   3.310
 -0.002  -0.003  -0.029  -0.115   0.000   6.641  -0.103   0.002
 -0.228   0.049  -0.045   0.024   0.005   0.046   0.021   0.002
 -0.558   0.129  -0.128   0.018   0.039   0.005   0.014   0.036
 -0.135   0.037  -0.047  -0.030   0.023  -0.017  -0.026   0.022
 -0.001   0.000  -0.012   0.005   0.017   0.037   0.002   0.015
 -0.195   0.039  -0.022  -0.045   0.010   0.022  -0.041   0.007
  0.224  -0.029  -0.015  -0.025  -0.015  -0.037  -0.022  -0.011
  0.563  -0.077  -0.057  -0.019  -0.018  -0.015  -0.016  -0.017
  0.141  -0.024  -0.012   0.027  -0.001  -0.007   0.023  -0.004
 -0.006  -0.003   0.024  -0.015  -0.019  -0.053  -0.011  -0.016
  0.192  -0.020  -0.023   0.028  -0.017   0.019   0.025  -0.013
 -0.203  -0.009  -0.042   0.013   0.022   0.023   0.013   0.021
 -0.523  -0.026  -0.087   0.018  -0.006   0.022   0.018  -0.009
 -0.138  -0.006  -0.018  -0.021  -0.017   0.030  -0.018  -0.017
  0.011   0.010  -0.006   0.022   0.010   0.058   0.021   0.010
 -0.173  -0.013  -0.036  -0.008   0.020  -0.055  -0.003   0.018
 -0.003  -0.000   0.009  -0.003   0.010   0.004  -0.005   0.008
 -0.009   0.000   0.029  -0.012  -0.031   0.002  -0.009  -0.027
  0.005  -0.000  -0.017  -0.018  -0.030  -0.016  -0.017  -0.029
  0.012   0.000  -0.039   0.001   0.007  -0.020   0.004   0.004
 -0.012  -0.000   0.034  -0.016  -0.024   0.008  -0.013  -0.020
 -0.007   0.000   0.024   0.022   0.006   0.027   0.023   0.003
  0.015   0.001  -0.045   0.013   0.016  -0.022   0.012   0.013
  0.004   0.004  -0.001   0.041  -0.052   0.024   0.032  -0.044
  0.007   0.011  -0.008   0.065   0.199   0.090   0.056   0.166
 -0.004  -0.006   0.010   0.147   0.287   0.076   0.122   0.235
 -0.010  -0.016   0.004  -0.080   0.008   0.108  -0.062   0.003
  0.014   0.013  -0.003   0.076   0.130  -0.015   0.066   0.112
 -0.002   0.008  -0.005  -0.216  -0.010  -0.149  -0.176  -0.011
 -0.013  -0.018  -0.002  -0.105  -0.087   0.152  -0.086  -0.074
 pseudopotential strength for first ion, spin component:           2
-79.492  16.701 -16.646   0.063   0.015   0.068   0.055   0.013
 16.701   3.726  -6.595  -0.007   0.001  -0.020  -0.005   0.001
-16.646  -6.595  15.523   0.015   0.001   0.026   0.009  -0.002
  0.063  -0.007   0.015 -75.269   0.033   0.011 -65.596   0.037
  0.015   0.001   0.001   0.033 -75.225   0.011   0.037 -65.550
  0.068  -0.020   0.026   0.011   0.011 -75.294   0.012   0.006
  0.055  -0.005   0.009 -65.596   0.037   0.012 -57.219   0.037
  0.013   0.001  -0.002   0.037 -65.550   0.006   0.037 -57.174
  0.059  -0.019   0.015   0.012   0.006 -65.606   0.012   0.003
  0.027  -0.012   0.005   7.291  -0.066  -0.026   3.929  -0.072
  0.002  -0.006  -0.003  -0.066   7.232   0.028  -0.072   3.863
  0.069   0.011  -0.023  -0.026   0.028   7.178  -0.028   0.032
  0.021   0.008  -0.005   0.036  -0.017   0.039   0.029  -0.015
  0.062   0.020  -0.016   0.012   0.058  -0.017   0.010   0.051
  0.043  -0.003   0.002  -0.017   0.043  -0.052  -0.015   0.038
  0.010  -0.017   0.015  -0.017   0.037  -0.025  -0.015   0.029
 -0.003   0.026  -0.026  -0.049  -0.018   0.091  -0.043  -0.015
  0.015  -0.010  -0.073  -0.042   0.011  -0.028  -0.038   0.010
  0.038  -0.029  -0.207  -0.010  -0.039   0.011  -0.008  -0.034
 -0.017  -0.005  -0.050   0.012  -0.025   0.039   0.011  -0.022
 -0.032   0.008   0.040   0.011  -0.046   0.025   0.010  -0.041
  0.050  -0.018  -0.086   0.031   0.018  -0.071   0.028   0.014
 -0.045  -0.014   0.041   0.040  -0.010   0.013   0.039  -0.008
 -0.115  -0.036   0.103   0.008   0.021  -0.010   0.007   0.015
 -0.003  -0.003   0.027  -0.002   0.011  -0.028  -0.001   0.007
  0.046   0.020  -0.007  -0.010   0.046  -0.026  -0.008   0.045
 -0.089  -0.030   0.039  -0.012  -0.017   0.054  -0.007  -0.016
 -0.002  -0.000   0.005  -0.005  -0.026  -0.025  -0.006  -0.020
 -0.005   0.003   0.016   0.030   0.074  -0.026   0.024   0.056
  0.003  -0.001  -0.008   0.061   0.066   0.051   0.046   0.044
  0.007  -0.002  -0.016   0.020  -0.021   0.063   0.021  -0.019
 -0.009   0.002   0.024   0.051   0.059  -0.020   0.041   0.046
 -0.001   0.002  -0.003  -0.037  -0.032  -0.090  -0.022  -0.028
  0.009  -0.002  -0.022  -0.014  -0.049   0.056  -0.008  -0.038
  0.005   0.002   0.001   0.056   0.088   0.107   0.044   0.080
  0.012  -0.002   0.010  -0.129  -0.241   0.138  -0.110  -0.218
 -0.007   0.001  -0.006  -0.200  -0.171  -0.183  -0.179  -0.156
 -0.019   0.001  -0.006  -0.109   0.083  -0.200  -0.095   0.075
  0.016   0.004   0.008  -0.183  -0.227   0.065  -0.164  -0.199
  0.010  -0.010   0.000   0.077   0.150   0.295   0.073   0.128
 -0.022  -0.002  -0.005   0.027   0.173  -0.153   0.026   0.155
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005   0.002  -0.001   0.003  -0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.009   0.963   0.003   0.001  -0.060  -0.144  -0.002   0.065   0.152   0.001  -0.002  -0.003  -0.058  -0.166  -0.032   0.073
  0.005   0.003   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.000
  0.002   0.001  -0.001   3.305   0.949   0.259  -1.396  -1.016  -0.276   0.039   0.026   0.007  -0.057  -0.043   0.014  -0.036
 -0.001  -0.060  -0.000   0.949   4.104  -0.072  -1.016  -2.250   0.077   0.025   0.061  -0.002  -0.079   0.016   0.049  -0.112
  0.003  -0.144  -0.001   0.259  -0.072   3.770  -0.276   0.077  -1.888   0.007  -0.002   0.052   0.048   0.092   0.001   0.030
 -0.002  -0.002   0.001  -1.396  -1.016  -0.276   1.495   1.086   0.294  -0.038  -0.027  -0.007   0.062   0.046  -0.016   0.039
  0.001   0.065   0.000  -1.016  -2.250   0.077   1.086   2.406  -0.082  -0.027  -0.062   0.002   0.087  -0.019  -0.055   0.121
 -0.003   0.152   0.001  -0.276   0.077  -1.888   0.294  -0.082   2.015  -0.007   0.002  -0.053  -0.052  -0.099   0.001  -0.031
 -0.000   0.001  -0.000   0.039   0.025   0.007  -0.038  -0.027  -0.007   0.001   0.001   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.002  -0.000   0.026   0.061  -0.002  -0.027  -0.062   0.002   0.001   0.002  -0.000  -0.003   0.001   0.003  -0.003
  0.000  -0.003  -0.000   0.007  -0.002   0.052  -0.007   0.002  -0.053   0.000  -0.000   0.001   0.001   0.002  -0.001  -0.000
 -0.001  -0.058   0.000  -0.057  -0.079   0.048   0.062   0.087  -0.052  -0.002  -0.003   0.001   2.012  -0.067  -0.048  -0.049
 -0.002  -0.166   0.002  -0.043   0.016   0.092   0.046  -0.019  -0.099  -0.001   0.001   0.002  -0.067   1.801  -0.166  -0.180
 -0.001  -0.032   0.001   0.014   0.049   0.001  -0.016  -0.055   0.001   0.001   0.003  -0.001  -0.048  -0.166   1.907  -0.141
  0.000   0.073   0.000  -0.036  -0.112   0.030   0.039   0.121  -0.031  -0.002  -0.003  -0.000  -0.049  -0.180  -0.141   1.870
 -0.001  -0.115   0.000  -0.085   0.023   0.055   0.093  -0.024  -0.062  -0.003   0.000   0.004   0.046   0.172   0.137   0.162
 -0.001   0.028   0.000   0.051   0.061   0.010  -0.055  -0.066  -0.011   0.001   0.002   0.000  -0.052   0.010   0.010  -0.002
 -0.002   0.101   0.000  -0.003  -0.059   0.053   0.003   0.064  -0.058   0.000  -0.002   0.002   0.010  -0.024   0.017   0.017
 -0.000   0.034   0.000  -0.033  -0.092   0.072   0.036   0.101  -0.078  -0.001  -0.003   0.002   0.010   0.018  -0.043   0.017
  0.000  -0.011  -0.000   0.055   0.053   0.088  -0.060  -0.058  -0.096   0.002   0.001   0.002  -0.002   0.018   0.017  -0.046
 -0.001   0.023   0.000   0.018   0.048  -0.120  -0.020  -0.053   0.130   0.001   0.001  -0.003  -0.006  -0.014  -0.013  -0.020
  0.000   0.003   0.000   0.007   0.007   0.001  -0.007  -0.008  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.001   0.012   0.000  -0.001  -0.007   0.006   0.001   0.008  -0.007  -0.000  -0.000   0.000   0.001   0.005   0.003   0.002
  0.000   0.004   0.000  -0.004  -0.011   0.009   0.004   0.012  -0.010  -0.000  -0.000   0.000   0.000   0.003   0.003   0.002
  0.000  -0.001  -0.000   0.007   0.007   0.011  -0.007  -0.007  -0.012   0.000   0.000   0.000   0.001   0.002   0.002   0.003
  0.000   0.003   0.000   0.002   0.006  -0.015  -0.002  -0.007   0.017   0.000   0.000  -0.000  -0.000  -0.003  -0.002  -0.002
  0.001  -0.004  -0.000  -0.005   0.008  -0.025  -0.000  -0.006   0.023  -0.000   0.000  -0.001  -0.007  -0.003  -0.003   0.001
  0.002  -0.028  -0.000  -0.022  -0.037  -0.047   0.023   0.031   0.039  -0.001  -0.001  -0.001  -0.000  -0.005  -0.003  -0.005
 -0.001   0.021   0.000  -0.070  -0.125  -0.006   0.067   0.115   0.005  -0.002  -0.003  -0.000   0.003   0.006   0.001   0.002
 -0.002   0.030   0.000   0.014  -0.006  -0.021  -0.006   0.003   0.017   0.000  -0.000  -0.000   0.001   0.007  -0.001   0.002
  0.002  -0.025  -0.000  -0.011  -0.015   0.001   0.011   0.013  -0.002  -0.000  -0.000   0.000  -0.001  -0.002  -0.003   0.003
  0.001  -0.029  -0.000   0.057   0.029   0.043  -0.045  -0.035  -0.041   0.001   0.001   0.001   0.001   0.002   0.001  -0.001
 -0.003   0.033   0.000   0.021   0.027  -0.044  -0.016  -0.026   0.038   0.000   0.001  -0.001   0.004   0.001   0.000  -0.004
  0.000  -0.000  -0.000  -0.003   0.001  -0.004   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.005  -0.008   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.015  -0.000   0.005   0.008   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000
 -0.000   0.002   0.000   0.005  -0.002  -0.002  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000   0.009  -0.000   0.004  -0.003  -0.002  -0.003   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.001   0.002   0.000   0.004   0.002  -0.006  -0.001  -0.002   0.003   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  -0.002   0.001   0.000  -0.001   0.002  -0.000   0.001  -0.003   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002   0.020  -0.001   0.003  -0.033   0.090  -0.003   0.037  -0.100   0.000  -0.001   0.003  -0.016  -0.065  -0.056  -0.069
  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   0.003   0.000   0.011  -0.004   0.023  -0.002   0.010  -0.022   0.002   0.001   0.001   0.006  -0.017  -0.009  -0.026
 -0.001  -0.033   0.000  -0.004   0.043  -0.072   0.010  -0.034   0.080   0.001   0.003  -0.002   0.011   0.075   0.059   0.075
  0.002   0.090   0.000   0.023  -0.072   0.179  -0.022   0.080  -0.188   0.001  -0.002   0.007  -0.050  -0.177  -0.144  -0.172
 -0.000  -0.003   0.000  -0.002   0.010  -0.022  -0.008  -0.017   0.022  -0.000  -0.000  -0.001  -0.006   0.019   0.009   0.028
  0.001   0.037  -0.000   0.010  -0.034   0.080  -0.017   0.023  -0.089  -0.000  -0.002   0.003  -0.012  -0.081  -0.064  -0.081
 -0.003  -0.100   0.000  -0.022   0.080  -0.188   0.022  -0.089   0.196  -0.001   0.003  -0.007   0.054   0.192   0.157   0.187
  0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.003   0.002   0.002
  0.000   0.003  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.007   0.000  -0.000   0.000  -0.002  -0.006  -0.005  -0.006
 -0.000  -0.016   0.000   0.006   0.011  -0.050  -0.006  -0.012   0.054   0.000  -0.000  -0.002   0.017   0.058   0.044   0.050
 -0.000  -0.065   0.001  -0.017   0.075  -0.177   0.019  -0.081   0.192  -0.001   0.003  -0.006   0.058   0.208   0.156   0.182
 -0.000  -0.056   0.000  -0.009   0.059  -0.144   0.009  -0.064   0.157  -0.000   0.002  -0.005   0.044   0.156   0.119   0.139
 -0.000  -0.069   0.000  -0.026   0.075  -0.172   0.028  -0.081   0.187  -0.001   0.002  -0.006   0.050   0.182   0.139   0.164
  0.000   0.072  -0.000   0.020  -0.074   0.175  -0.021   0.080  -0.190   0.001  -0.003   0.006  -0.049  -0.176  -0.135  -0.159
 -0.001   0.004  -0.000   0.001  -0.002   0.007  -0.001   0.003  -0.008   0.000  -0.000   0.000  -0.007  -0.011  -0.008  -0.007
 -0.002   0.012  -0.000   0.003  -0.011   0.026  -0.003   0.012  -0.028   0.000  -0.000   0.001  -0.011  -0.040  -0.024  -0.028
 -0.001   0.008  -0.000   0.002  -0.008   0.020  -0.003   0.008  -0.021   0.000  -0.000   0.001  -0.008  -0.024  -0.023  -0.023
 -0.000   0.009  -0.000   0.003  -0.009   0.023  -0.003   0.009  -0.024   0.000  -0.000   0.001  -0.006  -0.028  -0.022  -0.029
 -0.000  -0.009   0.000  -0.002   0.009  -0.023   0.002  -0.009   0.023  -0.000   0.000  -0.001   0.008   0.026   0.019   0.025
  0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.001
  0.000   0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.001
 -0.000  -0.001  -0.000  -0.000   0.001  -0.001   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002   0.002
  0.000  -0.001   0.000  -0.000   0.000  -0.004   0.001   0.000   0.002  -0.000   0.000  -0.000  -0.005   0.003   0.001   0.003
  0.001  -0.001   0.000  -0.002  -0.001  -0.007  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.004   0.001   0.001   0.001
 -0.001   0.001  -0.000  -0.002  -0.007   0.003  -0.002  -0.001  -0.004   0.000  -0.000   0.000   0.000  -0.002  -0.002  -0.001
 -0.002  -0.001  -0.000   0.003  -0.002   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.003
  0.001   0.001   0.000   0.001  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.001  -0.005  -0.000
  0.002   0.002   0.000   0.004  -0.001   0.002   0.001   0.003  -0.001   0.000  -0.000   0.000  -0.000  -0.002  -0.003  -0.007
 -0.002  -0.003  -0.000   0.002   0.002  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.000   0.001   0.003   0.006   0.007
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.002  -0.004  -0.002  -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  -0.003  -0.006  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.002  -0.003  -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   0.004   0.001   0.003   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   0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001


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


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.3003: real time      0.3010
    STRESS:  cpu time      3.0165: real time      3.0251
    FORCOR:  cpu time      0.4358: real time      0.4370
    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  1009.37746  1009.37746  1009.37746
  Ewald     162.73079 -1267.61436 -4588.05942 -1692.02030   -85.17364 -3636.98523
  Hartree 23053.01795 21969.31949 18954.92287 -1603.07292  -227.31684 -3320.91377
  E(xc)   -4576.32112 -4575.53787 -4574.94996     0.05988    -0.30004    -0.22743
  Local  -38611.43594-36122.92658-29773.07963  3303.41592   333.11338  6950.27925
  n-local   469.30447   447.12153   442.26090    -1.50590     7.34515     0.43337
  augment  3751.60835  3758.75533  3754.38833    -2.32383    -7.63904     0.54781
  Kinetic 14741.25835 14781.03209 14774.52922    -4.51164   -20.05182     6.86785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.45969    -0.47291    -0.61024     0.04121    -0.02286     0.00186
  in kB      -0.32477    -0.33411    -0.43114     0.02912    -0.01615     0.00131
  external pressure =       -0.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2267.77
      direct lattice vectors                 reciprocal lattice vectors
    13.934728580  0.059088841  0.103565822     0.071588881  0.042101935 -0.000573324
    -6.910673338 11.750213616 -0.035996753    -0.000359689  0.084893171 -0.000039241
     0.106628738  0.006838406 13.816516640    -0.000537553 -0.000094412  0.072381338

  length of vectors
    13.935238712 13.631809189 13.816929778     0.083053413  0.084893942  0.072383396


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E+03 -.448E+02 -.867E+01   0.207E+03 0.470E+02 0.924E+01   -.872E+01 -.216E+01 -.562E+00
   0.211E+03 -.385E+02 0.295E+03   -.210E+03 0.436E+02 -.288E+03   -.174E+01 -.505E+01 -.635E+01
   -.249E+02 -.315E+03 -.223E+03   0.263E+02 0.324E+03 0.230E+03   -.137E+01 -.867E+01 -.676E+01
   -.563E+03 0.387E+02 0.493E+03   0.579E+03 -.415E+02 -.511E+03   -.164E+02 0.280E+01 0.177E+02
   0.152E+03 0.245E+03 -.189E+03   -.152E+03 -.245E+03 0.189E+03   -.413E+00 0.524E-01 0.878E+00
   -.912E+01 -.305E+03 -.256E+03   0.626E+01 0.304E+03 0.257E+03   0.285E+01 0.671E+00 -.115E+01
   0.262E+03 0.838E+02 -.157E+03   -.253E+03 -.930E+02 0.154E+03   -.895E+01 0.920E+01 0.358E+01
   0.667E+02 0.246E+03 0.423E+03   -.763E+02 -.241E+03 -.416E+03   0.952E+01 -.564E+01 -.675E+01
   -.406E+02 0.346E+03 0.258E+03   0.403E+02 -.346E+03 -.256E+03   0.292E+00 -.748E+00 -.180E+01
   -.213E+03 -.172E+03 0.148E+03   0.212E+03 0.164E+03 -.150E+03   0.419E+00 0.843E+01 0.175E+01
   -.336E+02 0.298E+03 0.255E+03   0.420E+02 -.302E+03 -.252E+03   -.841E+01 0.406E+01 -.322E+01
   -.295E+03 0.431E+02 -.275E+03   0.293E+03 -.465E+02 0.267E+03   0.121E+01 0.343E+01 0.792E+01
   -.453E+02 -.262E+03 -.162E+03   0.414E+02 0.259E+03 0.165E+03   0.384E+01 0.370E+01 -.351E+01
   -.173E+02 0.208E+03 0.216E+03   0.138E+02 -.208E+03 -.214E+03   0.350E+01 -.174E+00 -.156E+01
   -.177E+03 -.283E+03 0.217E+03   0.177E+03 0.280E+03 -.220E+03   -.338E+00 0.347E+01 0.301E+01
   0.564E+02 0.225E+03 0.334E+03   -.550E+02 -.229E+03 -.333E+03   -.139E+01 0.347E+01 -.323E+00
   -.220E+03 0.119E+03 -.222E+03   0.218E+03 -.119E+03 0.228E+03   0.128E+01 -.705E+00 -.602E+01
   -.143E+03 -.711E+02 -.278E+03   0.144E+03 0.705E+02 0.273E+03   -.589E+00 0.643E+00 0.472E+01
   0.357E+03 -.489E+02 0.222E+03   -.360E+03 0.529E+02 -.211E+03   0.253E+01 -.405E+01 -.111E+02
   0.197E+03 -.778E+01 0.161E+03   -.196E+03 0.128E+02 -.165E+03   -.777E+00 -.498E+01 0.324E+01
   0.311E+02 -.295E+03 -.218E+03   -.422E+02 0.295E+03 0.223E+03   0.111E+02 0.368E-01 -.511E+01
   0.196E+03 0.182E+03 -.166E+03   -.199E+03 -.174E+03 0.170E+03   0.238E+01 -.822E+01 -.351E+01
   0.651E-01 -.267E+03 -.292E+03   0.513E+00 0.266E+03 0.289E+03   -.569E+00 0.116E+01 0.346E+01
   0.131E+03 0.166E+02 -.756E+02   -.130E+03 -.117E+02 0.751E+02   -.129E+00 -.518E+01 0.571E+00
   0.111E+03 0.519E+02 -.107E+03   -.110E+03 -.554E+02 0.104E+03   -.121E+01 0.360E+01 0.309E+01
   -.120E+03 -.821E+02 -.103E+03   0.120E+03 0.885E+02 0.104E+03   -.716E+00 -.670E+01 -.119E+01
   0.868E+02 -.860E+02 0.105E+03   -.877E+02 0.857E+02 -.102E+03   0.935E+00 0.267E+00 -.309E+01
   0.882E+02 -.745E+02 0.120E+03   -.876E+02 0.756E+02 -.124E+03   -.604E+00 -.107E+01 0.512E+01
   -.630E+02 0.764E+02 -.161E+03   0.646E+02 -.755E+02 0.160E+03   -.168E+01 -.972E+00 0.153E+01
   -.103E+03 0.720E+02 -.111E+03   0.103E+03 -.698E+02 0.110E+03   -.174E+00 -.237E+01 0.110E+01
   -.656E+02 0.887E+02 -.110E+03   0.655E+02 -.897E+02 0.108E+03   0.137E+00 0.990E+00 0.211E+01
   0.119E+03 0.201E+03 0.741E+02   -.121E+03 -.196E+03 -.766E+02   0.154E+01 -.511E+01 0.260E+01
   -.110E+02 -.561E+02 -.238E+02   0.655E+01 0.557E+02 0.288E+02   0.468E+01 0.416E+00 -.516E+01
   -.149E+03 -.325E+02 0.799E+02   0.154E+03 0.305E+02 -.792E+02   -.519E+01 0.205E+01 -.816E+00
   -.113E+03 -.486E+02 0.909E+02   0.114E+03 0.500E+02 -.915E+02   -.723E+00 -.149E+01 0.599E+00
   0.571E+02 -.810E+02 0.117E+03   -.565E+02 0.755E+02 -.122E+03   -.698E+00 0.572E+01 0.573E+01
   0.946E+02 0.453E+02 -.213E+02   -.926E+02 -.461E+02 0.250E+02   -.212E+01 0.741E+00 -.395E+01
   -.103E+03 0.191E+03 -.119E+03   0.137E+03 -.192E+03 0.121E+03   -.344E+02 0.107E+01 -.209E+01
   -.176E+03 0.210E+03 -.115E+03   0.193E+03 -.226E+03 0.112E+03   -.164E+02 0.166E+02 0.315E+01
   0.779E+02 -.133E+03 -.292E+03   -.580E+02 0.141E+03 0.317E+03   -.199E+02 -.757E+01 -.251E+02
   -.826E+02 -.152E+03 0.327E+03   0.104E+03 0.146E+03 -.349E+03   -.211E+02 0.605E+01 0.226E+02
   0.261E+03 0.263E+02 0.509E+03   -.256E+03 0.535E+00 -.546E+03   -.540E+01 -.269E+02 0.375E+02
   0.564E+02 -.146E+03 -.383E+03   -.359E+02 0.154E+03 0.411E+03   -.205E+02 -.825E+01 -.285E+02
   -.136E+03 -.109E+03 0.307E+03   0.166E+03 0.895E+02 -.322E+03   -.295E+02 0.195E+02 0.148E+02
   -.130E+03 -.230E+03 -.254E+03   0.143E+03 0.247E+03 0.262E+03   -.132E+02 -.172E+02 -.858E+01
   0.167E+03 -.203E+03 0.140E+03   -.184E+03 0.219E+03 -.139E+03   0.171E+02 -.161E+02 -.913E+00
   0.148E+03 -.231E+03 0.572E+02   -.159E+03 0.249E+03 -.475E+02   0.115E+02 -.181E+02 -.975E+01
   -.243E+03 -.427E+02 -.206E+03   0.250E+03 0.322E+02 0.216E+03   -.770E+01 0.105E+02 -.915E+01
   -.609E+02 -.154E+03 0.350E+03   0.828E+02 0.145E+03 -.374E+03   -.219E+02 0.970E+01 0.241E+02
   0.113E+03 0.104E+03 -.389E+03   -.128E+03 -.901E+02 0.419E+03   0.149E+02 -.139E+02 -.301E+02
   0.395E+02 0.125E+03 0.184E+03   -.696E+02 -.137E+03 -.199E+03   0.302E+02 0.121E+02 0.147E+02
   0.751E+02 0.136E+03 -.379E+03   -.972E+02 -.129E+03 0.406E+03   0.223E+02 -.633E+01 -.272E+02
   -.196E+03 0.179E+03 0.316E+03   0.192E+03 -.195E+03 -.339E+03   0.386E+01 0.159E+02 0.235E+02
   0.885E+02 0.137E+03 -.299E+03   -.111E+03 -.129E+03 0.317E+03   0.228E+02 -.884E+01 -.186E+02
   -.579E+02 0.172E+03 0.334E+03   0.381E+02 -.184E+03 -.359E+03   0.199E+02 0.127E+02 0.251E+02
   0.359E+02 -.264E+03 0.367E+02   -.491E+02 0.273E+03 -.355E+02   0.133E+02 -.834E+01 -.124E+01
   -.946E+02 -.197E+03 -.165E+03   0.937E+02 0.203E+03 0.177E+03   0.817E+00 -.609E+01 -.125E+02
   0.419E+03 -.521E+02 0.203E+03   -.449E+03 0.380E+02 -.213E+03   0.307E+02 0.142E+02 0.999E+01
   -.111E+03 0.367E+03 -.471E+02   0.137E+03 -.386E+03 0.624E+02   -.258E+02 0.189E+02 -.154E+02
   -.465E+03 -.261E+03 -.111E+03   0.462E+03 0.293E+03 0.138E+03   0.304E+01 -.326E+02 -.271E+02
   0.351E+03 0.762E+02 0.143E+03   -.375E+03 -.103E+03 -.148E+03   0.243E+02 0.271E+02 0.543E+01
   -.190E+03 0.311E+03 0.829E+02   0.224E+03 -.325E+03 -.855E+02   -.339E+02 0.134E+02 0.255E+01
   0.418E+03 0.395E+02 -.131E+03   -.440E+03 -.418E+02 0.144E+03   0.225E+02 0.226E+01 -.130E+02
   0.596E+01 0.374E+03 -.125E+03   0.107E+02 -.389E+03 0.150E+03   -.167E+02 0.150E+02 -.255E+02
   0.758E+02 -.363E+03 0.485E+02   -.985E+02 0.378E+03 -.666E+02   0.228E+02 -.144E+02 0.181E+02
   -.396E+03 0.887E+02 -.123E+02   0.422E+03 -.738E+02 -.138E+01   -.259E+02 -.150E+02 0.137E+02
   0.143E+03 -.336E+03 -.353E+00   -.174E+03 0.350E+03 -.843E+01   0.310E+02 -.146E+02 0.881E+01
   0.758E+02 -.376E+03 0.102E+03   -.101E+03 0.393E+03 -.123E+03   0.257E+02 -.175E+02 0.218E+02
   -.317E+03 -.901E+02 -.210E+03   0.336E+03 0.121E+03 0.219E+03   -.189E+02 -.309E+02 -.984E+01
   -.220E+03 -.128E+03 -.161E+03   0.232E+03 0.150E+03 0.156E+03   -.123E+02 -.223E+02 0.427E+01
   0.284E+03 0.397E+03 -.192E+03   -.288E+03 -.432E+03 0.203E+03   0.353E+01 0.350E+02 -.113E+02
   0.620E+02 0.215E+03 0.111E+03   -.606E+02 -.221E+03 -.119E+03   -.136E+01 0.562E+01 0.773E+01
   0.624E+02 0.115E+03 0.237E+03   -.819E+02 -.104E+03 -.241E+03   0.196E+02 -.116E+02 0.370E+01
   -.979E+02 -.229E+03 -.429E+03   0.107E+03 0.237E+03 0.453E+03   -.956E+01 -.774E+01 -.241E+02
   -.549E+02 -.344E+03 -.326E+03   0.575E+02 0.359E+03 0.340E+03   -.259E+01 -.151E+02 -.135E+02
   0.190E+03 0.128E+03 -.325E+03   -.216E+03 -.111E+03 0.350E+03   0.259E+02 -.167E+02 -.250E+02
   0.817E+01 0.297E+03 0.277E+03   -.313E+02 -.316E+03 -.297E+03   0.232E+02 0.196E+02 0.198E+02
   0.942E+01 0.841E+02 0.127E+03   -.140E+00 -.124E+03 -.129E+03   -.931E+01 0.400E+02 0.214E+01
   0.237E+02 0.222E+03 -.394E+03   -.317E+02 -.221E+03 0.427E+03   0.804E+01 -.168E+01 -.324E+02
   0.465E+02 0.320E+03 0.384E+03   -.500E+02 -.333E+03 -.402E+03   0.360E+01 0.132E+02 0.180E+02
   0.235E+03 -.593E+01 -.255E+03   -.242E+03 -.165E+02 0.284E+03   0.670E+01 0.225E+02 -.288E+02
   -.165E+03 -.121E+03 0.314E+03   0.187E+03 0.993E+02 -.334E+03   -.213E+02 0.221E+02 0.204E+02
   -.150E+03 -.171E+03 0.384E+03   0.170E+03 0.162E+03 -.415E+03   -.207E+02 0.894E+01 0.308E+02
   -.147E+02 -.906E+02 -.401E+03   0.365E+02 0.875E+02 0.428E+03   -.219E+02 0.312E+01 -.265E+02
   0.134E+03 0.237E+03 0.514E+03   -.143E+03 -.248E+03 -.540E+03   0.949E+01 0.113E+02 0.257E+02
   0.209E+03 -.176E+02 0.297E+03   -.205E+03 0.393E+02 -.314E+03   -.394E+01 -.218E+02 0.166E+02
   -.129E+03 0.317E+02 -.403E+03   0.124E+03 -.514E+02 0.426E+03   0.543E+01 0.197E+02 -.235E+02
   0.225E+03 -.410E+02 0.248E+03   -.223E+03 0.689E+02 -.253E+03   -.159E+01 -.280E+02 0.538E+01
   0.197E+03 0.834E+02 0.296E+03   -.195E+03 -.710E+02 -.308E+03   -.184E+01 -.125E+02 0.124E+02
   -.202E+03 0.399E+02 -.301E+03   0.197E+03 -.658E+02 0.316E+03   0.535E+01 0.260E+02 -.145E+02
   -.288E+03 0.341E+02 -.276E+03   0.292E+03 -.595E+02 0.284E+03   -.444E+01 0.255E+02 -.872E+01
   0.119E+03 -.405E+03 -.165E+02   -.122E+03 0.427E+03 0.201E+02   0.255E+01 -.222E+02 -.363E+01
   0.224E+03 -.440E+03 0.453E+02   -.233E+03 0.464E+03 -.482E+02   0.826E+01 -.235E+02 0.286E+01
   0.103E+03 0.150E+03 -.650E+02   -.101E+03 -.153E+03 0.424E+02   -.198E+01 0.245E+01 0.227E+02
   -.866E+02 -.203E+03 -.198E+03   0.781E+02 0.223E+03 0.172E+03   0.857E+01 -.208E+02 0.260E+02
   0.735E+02 0.783E+02 -.541E+02   -.683E+02 -.674E+02 0.280E+02   -.526E+01 -.109E+02 0.261E+02
   0.295E+03 0.287E+03 0.993E+02   -.312E+03 -.296E+03 -.111E+03   0.170E+02 0.947E+01 0.117E+02
   -.323E+03 -.676E+02 -.356E+02   0.345E+03 0.791E+02 0.126E+02   -.213E+02 -.115E+02 0.231E+02
   -.358E+03 -.128E+03 -.239E+02   0.377E+03 0.144E+03 0.200E+00   -.183E+02 -.159E+02 0.238E+02
   -.162E+02 -.257E+03 -.845E+02   0.156E+02 0.276E+03 0.624E+02   0.702E+00 -.188E+02 0.222E+02
   0.311E+03 0.742E+02 0.328E+02   -.326E+03 -.863E+02 -.663E+01   0.149E+02 0.122E+02 -.263E+02
   -.182E+02 0.234E+03 -.307E+02   0.222E+02 -.228E+03 0.527E+02   -.404E+01 -.622E+01 -.221E+02
   0.305E+03 0.107E+03 0.172E+03   -.322E+03 -.121E+03 -.167E+03   0.170E+02 0.146E+02 -.504E+01
   0.301E+03 0.480E+01 0.445E+02   -.330E+03 -.148E+02 -.479E+02   0.290E+02 0.101E+02 0.342E+01
   -.239E+03 0.453E+03 -.756E+02   0.249E+03 -.476E+03 0.839E+02   -.914E+01 0.234E+02 -.831E+01
   -.637E+02 0.450E+03 0.342E+02   0.676E+02 -.476E+03 -.293E+02   -.389E+01 0.265E+02 -.493E+01
   -.180E+03 -.261E+03 0.102E+02   0.198E+03 0.274E+03 0.180E+02   -.183E+02 -.130E+02 -.282E+02
   -.180E+03 -.241E+03 0.552E+02   0.182E+03 0.255E+03 -.321E+02   -.120E+01 -.137E+02 -.232E+02
   -.437E+02 -.997E+02 0.585E+02   0.391E+02 0.881E+02 -.395E+02   0.466E+01 0.116E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.820E+01 0.712E+01 0.425E+02   0.178E-12 -.881E-12 -.213E-12   0.836E+01 -.701E+01 -.423E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.05408      7.24637      7.98324         0.005289      0.013647      0.013330
     -1.22617      2.72015     12.19620         0.001716      0.000177     -0.004507
     -1.59100      2.77452      1.44018         0.002096     -0.002604     -0.001541
      3.20172     10.20236      5.68446         0.008430      0.002808     -0.003475
      4.01808      3.78641      6.27068         0.004931     -0.003077      0.001516
     -1.33925     10.57637     10.70972         0.000029      0.001667     -0.000901
      5.22003      9.27792      1.66994         0.009086      0.011533      0.009365
      8.37987      1.35837      2.98938        -0.001221      0.001400     -0.002183
      8.67106      9.03898     12.59286        -0.003900      0.001970     -0.003211
     -3.77133     11.62704     12.57372        -0.002843      0.002261      0.000237
      5.59801      8.99909     12.37432        -0.002018      0.002378     -0.001414
      8.37048      9.19818      1.75759        -0.001473      0.008473      0.010132
      1.44284      2.74824      1.70075        -0.002427      0.000282      0.001607
     -1.33652      5.10488      7.51429        -0.001299     -0.004474      0.000959
      9.85620      4.08151      3.20866         0.000380     -0.001149      0.001891
      5.43032      1.41861      2.94921         0.005002      0.003618     -0.002638
      1.68994      5.29455     10.76516        -0.006826      0.002265      0.006698
      8.60596      1.25686      5.88340         0.001534     -0.002181      0.000582
     -1.54383     10.53463      7.69863        -0.000147     -0.007172     -0.013516
      5.35265      6.79376      3.36463        -0.001515      0.000144     -0.003940
      1.77237     10.63253     10.85637         0.002678      0.004719     -0.002006
     -2.79335      7.90203     10.64836         0.000388     -0.002556     -0.001268
      8.62629      6.30163      6.38451         0.008226     -0.002198     -0.001692
     -1.37482      5.22416     10.73681        -0.003204     -0.003811      0.004593
      5.66702      1.34186      6.15464        -0.002488      0.001948     -0.007090
      5.59696      6.50744      6.54129        -0.010812      0.011926      0.015781
     -2.92283      7.69985      7.49376        -0.000541     -0.016320     -0.001508
      3.78712      4.01054      3.18830         0.003102      0.005720     -0.000391
      3.11330      8.00676     10.97462        -0.009237      0.006335      0.000027
     10.31354      3.84643      6.24227        -0.003212      0.003675     -0.004269
      2.99172      0.08546      1.87348        -0.003839      0.002993      0.002726
      1.69600      4.99439      7.47939        -0.003718      0.001042      0.000173
      1.64847     10.37871      7.67338        -0.002514      0.001271      0.001507
      1.79882      2.65788     12.28840        -0.004175     -0.001908     -0.000408
      8.33116      6.57379      3.20829        -0.003821      0.003541     -0.000268
     11.13920      0.06983     12.18166        -0.005238     -0.008041     -0.005758
     10.83722      0.22544      1.37841         0.005699      0.003097     -0.004375
     12.04469      1.15371      1.44869        -0.002726      0.000441     -0.011560
     -1.42895      8.95432     10.55768        -0.000275     -0.003669      0.002461
      0.03613      5.37691     11.29385        -0.004269     -0.004049      0.006048
     -1.88447      6.66626      6.97493         0.001653     -0.006226      0.000096
      2.21183      6.19138      6.69678         0.000550     -0.001425     -0.005239
      7.09035      1.48619      6.72010         0.004742     -0.005405      0.003778
      5.18404     10.71369     11.87474        -0.007939     -0.001622     -0.010883
      6.71773      9.72821      1.93991         0.003090      0.007361      0.024185
     -5.13552     10.60416     12.58191        -0.000485      0.001424     -0.000877
      8.61299      2.88519      3.39499         0.001680     -0.003407      0.005084
      4.97624      5.03975      6.57261         0.010378     -0.008046      0.007319
      4.75555      3.01436      2.57568         0.002517      0.000022     -0.004338
      2.36556      9.17673     11.63971        -0.002469      0.009313     -0.008341
      0.21116     10.16734      7.36514         0.011241      0.000962     -0.016757
      9.28680      4.76259      6.91426         0.001700     -0.000941      0.003713
      0.30753      2.39986     11.79001        -0.004071      0.001097     -0.007321
      1.97460      1.18781      2.23139         0.001377     -0.000933      0.001295
      6.89868      6.36807      2.68374        -0.002225      0.002677     -0.005209
     11.08796      3.48353      2.19755        -0.001808     -0.003846     -0.001676
     -2.35889     11.15402     11.78046        -0.003406      0.002483     -0.014280
     -1.89324      3.81129     11.20024        -0.006560     -0.002626      0.000537
     11.61958      3.86197      7.02998         0.000619     -0.006213      0.002994
      4.82818      7.40297      7.47372         0.008314     -0.007675      0.003307
     -1.85741     11.75933      6.46191        -0.001228      0.000109     -0.013081
      4.58197      8.01214     11.33025        -0.007636     -0.002619      0.007436
      4.65827      8.21471      2.72714         0.000288      0.000913      0.004067
      4.20638      0.21974      2.81045         0.002953      0.005485      0.002988
     -4.22457      7.52912      6.69958         0.003585     -0.005085     -0.006449
      2.31414      3.84733     11.48509        -0.000896      0.001538     -0.001428
      2.41913      3.94049      2.55106        -0.000307     -0.002447     -0.000784
      9.88845      0.10958     11.34797        -0.004878      0.000063     -0.003513
      8.75946      8.01365      3.03211         0.000815     -0.003914      0.002107
      2.33254     11.47333      6.67519         0.006063      0.003994     -0.002920
      2.64991      3.78404      7.16674         0.007125     -0.006242      0.004403
     -4.15625      8.38017     11.49659         0.002657     -0.001311      0.007169
      9.57812      0.85966      1.92201        -0.002319      0.006088     -0.001157
     -0.19714      2.96090      2.14547         0.000743     -0.001892      0.005151
      0.17090     11.00170     11.12595         0.001446      0.000398     -0.002922
     -2.29710      6.27825     11.25429        -0.004275     -0.000582     -0.002094
      0.29430      4.61549      7.06408        -0.002339     -0.006992     -0.003439
      2.48869      9.24264      6.91846         0.004085     -0.003047      0.002926
      4.79353      2.46324      6.80722        -0.000321     -0.003858      0.002427
      7.20299      8.67545     12.02204         0.001375      0.001234     -0.009790
      4.22010     10.66416      2.02237         0.000954      0.004468      0.011425
      2.59889      1.44868     11.94257        -0.001202     -0.001466     -0.000716
      9.27254      5.58098      2.52731         0.000192     -0.005291     -0.006885
      7.01609      6.37634      7.05610         0.003729      0.004021      0.006503
      6.98021      1.08642      2.28610         0.001598      0.003818     -0.007593
     -2.37926      9.09914      7.21297         0.006677     -0.002766     -0.012801
      2.51204      6.66370     11.39742        -0.012345      0.004912      0.002660
      4.29995      5.42016      3.14616        -0.002064     -0.001275     -0.005688
     11.84044      1.42837     12.03062        -0.000123      0.000261      0.008821
     -4.53085     10.48306      2.08374         0.004331     -0.001544      0.008440
      9.80502      2.39863      6.29136        -0.004439     -0.003744     -0.003070
     -1.38412      3.20821     13.68870         0.006958      0.006764      0.005288
     -1.66099     11.20488      9.23265         0.004883     -0.008924     -0.011902
     -1.31180      5.13769      9.23029         0.001978     -0.005432     -0.002777
      2.89462      8.22827      9.47535        -0.000947      0.011327      0.011925
      5.72105      1.60991      4.67700         0.006629      0.008060     -0.003874
      4.86653      8.93586      0.15917         0.015834      0.013184      0.005910
      3.47843      0.31118      0.45012         0.000410     -0.002557     -0.002724
     10.57410      4.29415      4.81257         0.000788      0.001610      0.002974
      5.51649      6.98824      5.10757        -0.000002     -0.004606      0.003028
     -3.20367      7.46832      8.96129         0.002037      0.004346     -0.002999
      1.80276      5.26188      8.99266        -0.005307      0.003011      0.002550
      3.59614      3.63013      4.72160         0.004909      0.003191      0.002217
      3.68951     11.74230     13.64421        -0.001593     -0.014178      0.002187
      8.73260      8.44261      0.27553        -0.011839      0.004604      0.004876
      8.62425      0.48076      4.34458        -0.004968     -0.003402     -0.000988
      2.06168     10.70735      9.05439        -0.005131     -0.003828      0.015354
      1.73775      2.98185     13.77340        -0.007255     -0.001205     -0.000697
      8.33365      6.21359      4.70040        -0.005373     -0.008287     -0.001641
 -----------------------------------------------------------------------------------
    total drift:                                0.157024      0.115979      0.197836


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.85970673 eV

  energy  without entropy=    -1001.85970673  energy(sigma->0) =    -1001.85970673
 
 d Force =-0.2106034E-05[-0.257E-04, 0.214E-04]  d Energy =-0.6398812E-04 0.619E-04
 d Force =-0.1255247E+00[-0.126E+00,-0.125E+00]  d Ewald  =-0.1417620E+00 0.162E-01


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


    POTLOK:  cpu time      2.2906: real time      2.2970


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


 stress matrix after NEB project (eV)
     -0.45969      0.03858      0.00186
      0.04121     -0.47291     -0.02398
      0.00125     -0.02286     -0.61024
  FORCES: max atom, RMS     0.025468    0.009632
  FORCE total and by dimension    0.100564    0.024185
  Stress total and by dimension    0.900911    0.610243


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     60.8342: real time     61.0625
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55478. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6992. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      994.450
                            User time (sec):      972.897
                          System time (sec):       21.552
                         Elapsed time (sec):      998.115
  
                   Maximum memory used (kb):      335624.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1548489
                          Major page faults:            0
                 Voluntary context switches:        14443
