 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.28  02:00:51
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-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  0.716  0.341  0.573-  52 2.23
   2  0.017  0.230  0.892-  53 1.56  89 1.62  92 1.63  58 1.63
   3  0.983  0.770  0.108-  45 1.56  90 1.62 105 1.63  69 1.64
   4  0.552  0.667  0.551-  95 1.59  78 1.60  60 1.63  42 1.64
   5  0.448  0.335  0.447- 103 1.59  79 1.60  71 1.63  48 1.63
   6  0.348  0.888  0.785-  57 1.59  75 1.61  93 1.63  39 1.64
   7  0.745  0.766  0.100-  81 1.58  63 1.60  97 1.61  45 1.67
   8  0.651  0.110  0.216-  73 1.59  85 1.61 106 1.63  47 1.64
   9  0.255  0.234  0.899-  82 1.58  66 1.60 108 1.61  53 1.67
  10  0.220  0.991  0.907-  57 1.68  82 1.70  98 1.78  46 1.79
  11  0.772  0.763  0.889-  97 1.70  80 1.75  44 1.77  62 1.77
  12  0.227  0.238  0.110- 108 1.70  74 1.75  54 1.77  67 1.77
  13  0.779  0.008  0.091-  73 1.68  81 1.69 104 1.77  38 1.79
  14  0.110  0.446  0.556-  59 1.72  94 1.72  41 1.73  77 1.76
  15  0.871  0.331  0.223-  47 1.70  56 1.73  83 1.77  99 1.77
  16  0.422  0.097  0.229-  85 1.67  64 1.75  96 1.75  49 1.77
  17  0.342  0.440  0.776-  66 1.67  87 1.73  40 1.75 102 1.79
  18  0.662  0.095  0.429- 106 1.68  91 1.75  70 1.76  43 1.78
  19  0.335  0.903  0.570-  93 1.68  86 1.74  61 1.77  51 1.78
  20  0.658  0.560  0.223-  63 1.67  88 1.73  55 1.75 100 1.78
  21  0.577  0.903  0.771-  75 1.67  68 1.75 107 1.76  50 1.77
  22  0.128  0.668  0.776-  39 1.70  72 1.74 101 1.77  76 1.77
  23  0.890  0.554  0.444-  65 1.71 109 1.73  52 1.76  84 1.76
  24  0.110  0.436  0.775-  76 1.51  40 1.52  94 1.52  58 1.56
  25  0.445  0.114  0.451-  96 1.50  61 1.51  43 1.52  79 1.59
  26  0.666  0.562  0.447- 100 1.49  84 1.50  60 1.55  48 1.56
  27  0.109  0.672  0.562-  86 1.51 101 1.52  65 1.53  41 1.54
  28  0.432  0.330  0.229-  49 1.50  88 1.50  67 1.51 103 1.59
  29  0.568  0.671  0.769-  50 1.50  87 1.50  62 1.51  95 1.59
  30  0.891  0.328  0.436-  91 1.51  99 1.52  59 1.52  52 1.57
  31  0.200  1.000  0.125-  98 1.50  64 1.52  54 1.53  90 1.56
  32  0.333  0.441  0.551- 102 1.50  77 1.50  71 1.55  42 1.57
  33  0.554  0.887  0.548- 107 1.50  70 1.51  51 1.51  78 1.59
  34  0.002  0.767  0.904-  72 1.51  46 1.51  80 1.52 105 1.58
  35  0.890  0.563  0.224-  83 1.51  55 1.52 109 1.52  69 1.56
  36  0.800  0.000  0.874- 104 1.51  68 1.52  44 1.53  89 1.56
  37  0.997  0.233  0.095-  56 1.51  38 1.51  74 1.52  92 1.58
  38  0.928  0.106  0.101-  37 1.51  13 1.79
  39  0.271  0.750  0.776-   6 1.64  22 1.70
  40  0.229  0.463  0.802-  24 1.52  17 1.75
  41  0.145  0.584  0.537-  27 1.54  14 1.73
  42  0.432  0.557  0.519-  32 1.57   4 1.64
  43  0.562  0.133  0.472-  25 1.52  18 1.78
  44  0.827  0.905  0.860-  36 1.53  11 1.77
  45  0.871  0.775  0.109-   3 1.56   7 1.67
  46  0.072  0.894  0.897-  34 1.51  10 1.79
  47  0.729  0.247  0.226-   8 1.64  15 1.70
  48  0.567  0.446  0.479-  26 1.56   5 1.63
  49  0.444  0.231  0.197-  28 1.50  16 1.77
  50  0.555  0.769  0.802-  29 1.50  21 1.77
  51  0.438  0.870  0.526-  33 1.51  19 1.78
  52  0.849  0.413  0.464-  30 1.57  23 1.76   1 2.23
  53  0.128  0.224  0.890-   2 1.56   9 1.67
  54  0.173  0.095  0.140-  31 1.53  12 1.77
  55  0.772  0.538  0.198-  35 1.52  20 1.75
  56  0.954  0.296  0.154-  37 1.51  15 1.73
  57  0.291  0.932  0.858-   6 1.59  10 1.68
  58  0.021  0.325  0.822-  24 1.56   2 1.63
  59  0.992  0.351  0.496-  30 1.52  14 1.72
  60  0.651  0.654  0.500-  26 1.55   4 1.63
  61  0.353  0.018  0.504-  25 1.51  19 1.77
  62  0.680  0.682  0.798-  29 1.51  11 1.77
  63  0.662  0.670  0.169-   7 1.60  20 1.67
  64  0.282  0.004  0.197-  31 1.52  16 1.75
  65  0.007  0.649  0.504-  27 1.53  23 1.71
  66  0.336  0.330  0.829-   9 1.60  17 1.67
  67  0.321  0.320  0.200-  28 1.51  12 1.77
  68  0.718  0.997  0.802-  36 1.52  21 1.75
  69  0.979  0.675  0.177-  35 1.56   3 1.64
  70  0.648  0.984  0.498-  33 1.51  18 1.76
  71  0.349  0.349  0.498-  32 1.55   5 1.63
  72  0.045  0.703  0.846-  34 1.51  22 1.74
  73  0.708  0.067  0.142-   8 1.59  13 1.68
  74  0.120  0.273  0.118-  37 1.52  12 1.75
  75  0.476  0.925  0.816-   6 1.61  21 1.67
  76  0.086  0.528  0.806-  24 1.51  22 1.77
  77  0.225  0.431  0.517-  32 1.50  14 1.76
  78  0.555  0.777  0.511-  33 1.59   4 1.60
  79  0.444  0.225  0.487-  25 1.59   5 1.60
  80  0.879  0.727  0.882-  34 1.52  11 1.75
  81  0.759  0.884  0.131-   7 1.58  13 1.69
  82  0.241  0.116  0.868-   9 1.58  10 1.70
  83  0.912  0.471  0.190-  35 1.51  15 1.77
  84  0.776  0.573  0.478-  26 1.50  23 1.76
  85  0.524  0.075  0.184-   8 1.61  16 1.67
  86  0.204  0.788  0.539-  27 1.51  19 1.74
  87  0.469  0.561  0.799-  29 1.50  17 1.73
  88  0.532  0.439  0.199-  28 1.50  20 1.73
  89  0.912  0.113  0.855-  36 1.56   2 1.62
  90  0.087  0.888  0.144-  31 1.56   3 1.62
  91  0.795  0.210  0.456-  30 1.51  18 1.75
  92  0.989  0.266  0.993-  37 1.58   2 1.63
  93  0.352  0.938  0.683-   6 1.63  19 1.68
  94  0.092  0.412  0.671-  24 1.52  14 1.72
  95  0.569  0.669  0.659-   4 1.59  29 1.59
  96  0.418  0.104  0.350-  25 1.50  16 1.75
  97  0.708  0.734  0.994-   7 1.61  11 1.70
  98  0.241  0.996  0.029-  31 1.50  10 1.78
  99  0.928  0.345  0.335-  30 1.52  15 1.77
 100  0.657  0.575  0.345-  26 1.49  20 1.78
 101  0.074  0.661  0.663-  27 1.52  22 1.77
 102  0.341  0.428  0.652-  32 1.50  17 1.79
 103  0.431  0.333  0.339-   5 1.59  28 1.59
 104  0.758  0.003  0.970-  36 1.51  13 1.77
 105  0.011  0.734  0.007-  34 1.58   3 1.63
 106  0.644  0.057  0.317-   8 1.63  18 1.68
 107  0.579  0.895  0.650-  33 1.50  21 1.76
 108  0.292  0.267  0.005-   9 1.61  12 1.70
 109  0.910  0.584  0.327-  35 1.52  23 1.73
 
  LATTYP: Found a triclinic cell.
 ALAT       =    23.5741250045
 B/A-ratio  =     0.5771083393
 C/A-ratio  =     1.1871655535
 COS(alpha) =     0.0019871270
 COS(beta)  =     0.4324003372
 COS(gamma) =     0.8641868157
  
  Lattice vectors:
  
 A1 = (  20.3894083784, -11.8312891318,   0.1788663886)
 A2 = (  13.6046807751,   0.0201494116,   0.0591154739)
 A3 = (   0.0272555875, -23.8436770243,  14.6532010579)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The overall configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2335.3113

  direct lattice vectors                    reciprocal lattice vectors
    13.604680775  0.020149412  0.059115474     0.073441698  0.042044341  0.000033439
    -6.784727603 11.851438543 -0.119750915    -0.000127928  0.084311814  0.000703406
     0.062481156 -0.120650526 14.472814702    -0.000301038  0.000525879  0.069100744

  length of vectors
    13.604824131 13.656627127 14.473452451     0.084625118  0.084314845  0.069103400

  position of ions in fractional coordinates (direct lattice)
     0.715646063  0.340712368  0.572516305
     0.016720198  0.230404070  0.891820487
     0.983091442  0.769637487  0.107670933
     0.551503706  0.667027123  0.550836241
     0.448332928  0.335362091  0.447186615
     0.348410030  0.887687758  0.784560510
     0.744790686  0.766178743  0.099906413
     0.650510455  0.109836322  0.215636199
     0.254937180  0.233768170  0.899205380
     0.220472435  0.990760704  0.907468875
     0.772498116  0.762590801  0.888999794
     0.226767386  0.237533292  0.110057361
     0.779282409  0.008468902  0.091341167
     0.109651575  0.445926101  0.556226928
     0.871247160  0.331353959  0.222888878
     0.422494169  0.097350567  0.228502290
     0.341687329  0.440217706  0.775698914
     0.662428133  0.095473639  0.428868997
     0.334939489  0.902991613  0.570164381
     0.658401035  0.560480335  0.222820675
     0.577213696  0.902747344  0.771285753
     0.127582516  0.668089423  0.775772854
     0.889744230  0.554234328  0.443530718
     0.110043702  0.435921034  0.775033367
     0.444660476  0.114132415  0.451087782
     0.666122336  0.561992762  0.446583835
     0.109119725  0.672125553  0.562497153
     0.431905225  0.329620452  0.228580871
     0.568353867  0.671122141  0.769473505
     0.890701261  0.327574241  0.435768735
     0.199907835  0.999708068  0.125086457
     0.333106835  0.440855843  0.550750247
     0.553960866  0.887099598  0.548495073
     0.002372546  0.766833552  0.904022214
     0.890270887  0.563284286  0.223615551
     0.799799272  0.000494667  0.873962990
     0.996922187  0.232752760  0.095057232
     0.927865271  0.105843738  0.101355563
     0.270825622  0.750168752  0.776202055
     0.228744257  0.463134726  0.802039104
     0.145459322  0.584313997  0.537051577
     0.432053556  0.557277622  0.518675366
     0.562014588  0.132998629  0.471691565
     0.826608372  0.905254704  0.859545756
     0.870705851  0.774656998  0.109379282
     0.071782612  0.893751410  0.897165915
     0.728526645  0.247247758  0.226295540
     0.567188060  0.445826290  0.478745269
     0.444045827  0.230897682  0.196848436
     0.555347829  0.768929247  0.802299398
     0.437829601  0.869534547  0.526207184
     0.849187345  0.412592897  0.463834147
     0.128482763  0.224221320  0.890418922
     0.173389420  0.095166537  0.139757223
     0.771652936  0.537939866  0.198348391
     0.953880681  0.295586128  0.153918205
     0.291474427  0.932216790  0.858269172
     0.021179414  0.325443380  0.822197856
     0.991678861  0.350613134  0.495762742
     0.651448126  0.653536447  0.500112586
     0.352572083  0.018033556  0.503898676
     0.679721978  0.681686998  0.797906664
     0.662328576  0.669759475  0.169124659
     0.282340734  0.003519806  0.197151114
     0.006889670  0.649287561  0.503667000
     0.336042202  0.329853808  0.828987462
     0.320903305  0.319771849  0.200067179
     0.717586707  0.996624930  0.801734157
     0.979120522  0.674548360  0.177464190
     0.647859290  0.984236744  0.497689705
     0.348606263  0.349375212  0.498017596
     0.044769103  0.703094863  0.845709539
     0.708098510  0.066590188  0.141546654
     0.119839004  0.272993564  0.117736576
     0.475688278  0.924768280  0.815663629
     0.085936688  0.527882471  0.805554091
     0.224655356  0.430693019  0.517356229
     0.554509259  0.776960156  0.511025990
     0.443982321  0.224779594  0.486799419
     0.879412474  0.727133155  0.882010239
     0.759002351  0.884074802  0.131354420
     0.241390047  0.115967915  0.868401902
     0.912041965  0.470652510  0.190295070
     0.775529818  0.572643856  0.477965885
     0.523812070  0.074869473  0.184128835
     0.204491552  0.788369453  0.538524835
     0.469159204  0.561179307  0.798719159
     0.531761689  0.438757821  0.198880402
     0.911967563  0.112555800  0.855070757
     0.087467649  0.887860803  0.144434090
     0.795393486  0.210389024  0.456245372
     0.989285722  0.266473757  0.992672669
     0.352390724  0.938216036  0.682899393
     0.091963319  0.411519161  0.671472993
     0.568600850  0.669244894  0.659454006
     0.418270085  0.103778042  0.349551084
     0.707513282  0.733660764  0.993593400
     0.241207029  0.996379087  0.028938103
     0.927791555  0.345455405  0.335434248
     0.656819383  0.574963672  0.345286332
     0.074365360  0.661015036  0.663493299
     0.340888910  0.428238621  0.652424905
     0.431297260  0.332669058  0.338537742
     0.757904407  0.003415887  0.970173082
     0.010503584  0.733987266  0.006761408
     0.643927829  0.056933280  0.316730873
     0.578803468  0.894782642  0.650087139
     0.292100148  0.267219403  0.005488696
     0.909863371  0.584497670  0.327376530

  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)
     0.073441698  0.042044341  0.000033439     1.000000000  0.000000000 -0.000000000
    -0.000127928  0.084311814  0.000703406     0.000000000  1.000000000 -0.000000000
    -0.000301038  0.000525879  0.069100744    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.084625118  0.084314845  0.069103400

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 635040
   max r-space proj   IRMAX =   2827   max aug-charges    IRDMAX=  10225
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  180
   support grid    NGXF=   168 NGYF=  168 NGZF=  180
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.26, 10.23, 10.34 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.53, 20.45, 20.68 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.  27.17 27.28 28.91*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   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.423E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.48E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.00     timestep for ELM

  volume/ion in A,a.u.               =      21.42       144.58
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.131474  2.138176 17.418643  1.280234
  Thomas-Fermi vector in A             =   2.268173
 
 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 :     2335.31
      direct lattice vectors                 reciprocal lattice vectors
    13.604680775  0.020149412  0.059115474     0.073441698  0.042044341  0.000033439
    -6.784727603 11.851438543 -0.119750915    -0.000127928  0.084311814  0.000703406
     0.062481156 -0.120650526 14.472814702    -0.000301038  0.000525879  0.069100744

  length of vectors
    13.604824131 13.656627127 14.473452451     0.084625118  0.084314845  0.069103400


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2336.02
      direct lattice vectors                 reciprocal lattice vectors
    13.607335590  0.020039096  0.059249260     0.073427723  0.042039978  0.000031769
    -6.786160505 11.852910856 -0.119560367    -0.000127203  0.084301710  0.000701512
     0.062636648 -0.120338957 14.472670656    -0.000301655  0.000524320  0.069101413

  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) 
   0.71564606  0.34071237  0.57251631
   0.01672020  0.23040407  0.89182049
   0.98309144  0.76963749  0.10767093
   0.55150371  0.66702712  0.55083624
   0.44833293  0.33536209  0.44718661
   0.34841003  0.88768776  0.78456051
   0.74479069  0.76617874  0.09990641
   0.65051045  0.10983632  0.21563620
   0.25493718  0.23376817  0.89920538
   0.22047243  0.99076070  0.90746887
   0.77249812  0.76259080  0.88899979
   0.22676739  0.23753329  0.11005736
   0.77928241  0.00846890  0.09134117
   0.10965158  0.44592610  0.55622693
   0.87124716  0.33135396  0.22288888
   0.42249417  0.09735057  0.22850229
   0.34168733  0.44021771  0.77569891
   0.66242813  0.09547364  0.42886900
   0.33493949  0.90299161  0.57016438
   0.65840104  0.56048033  0.22282068
   0.57721370  0.90274734  0.77128575
   0.12758252  0.66808942  0.77577285
   0.88974423  0.55423433  0.44353072
   0.11004370  0.43592103  0.77503337
   0.44466048  0.11413242  0.45108778
   0.66612234  0.56199276  0.44658384
   0.10911973  0.67212555  0.56249715
   0.43190523  0.32962045  0.22858087
   0.56835387  0.67112214  0.76947350
   0.89070126  0.32757424  0.43576873
   0.19990783  0.99970807  0.12508646
   0.33310684  0.44085584  0.55075025
   0.55396087  0.88709960  0.54849507
   0.00237255  0.76683355  0.90402221
   0.89027089  0.56328429  0.22361555
   0.79979927  0.00049467  0.87396299
   0.99692219  0.23275276  0.09505723
   0.92786527  0.10584374  0.10135556
   0.27082562  0.75016875  0.77620205
   0.22874426  0.46313473  0.80203910
   0.14545932  0.58431400  0.53705158
   0.43205356  0.55727762  0.51867537
   0.56201459  0.13299863  0.47169156
   0.82660837  0.90525470  0.85954576
   0.87070585  0.77465700  0.10937928
   0.07178261  0.89375141  0.89716592
   0.72852664  0.24724776  0.22629554
   0.56718806  0.44582629  0.47874527
   0.44404583  0.23089768  0.19684844
   0.55534783  0.76892925  0.80229940
   0.43782960  0.86953455  0.52620718
   0.84918735  0.41259290  0.46383415
   0.12848276  0.22422132  0.89041892
   0.17338942  0.09516654  0.13975722
   0.77165294  0.53793987  0.19834839
   0.95388068  0.29558613  0.15391820
   0.29147443  0.93221679  0.85826917
   0.02117941  0.32544338  0.82219786
   0.99167886  0.35061313  0.49576274
   0.65144813  0.65353645  0.50011259
   0.35257208  0.01803356  0.50389868
   0.67972198  0.68168700  0.79790666
   0.66232858  0.66975948  0.16912466
   0.28234073  0.00351981  0.19715111
   0.00688967  0.64928756  0.50366700
   0.33604220  0.32985381  0.82898746
   0.32090331  0.31977185  0.20006718
   0.71758671  0.99662493  0.80173416
   0.97912052  0.67454836  0.17746419
   0.64785929  0.98423674  0.49768971
   0.34860626  0.34937521  0.49801760
   0.04476910  0.70309486  0.84570954
   0.70809851  0.06659019  0.14154665
   0.11983900  0.27299356  0.11773658
   0.47568828  0.92476828  0.81566363
   0.08593669  0.52788247  0.80555409
   0.22465536  0.43069302  0.51735623
   0.55450926  0.77696016  0.51102599
   0.44398232  0.22477959  0.48679942
   0.87941247  0.72713315  0.88201024
   0.75900235  0.88407480  0.13135442
   0.24139005  0.11596792  0.86840190
   0.91204196  0.47065251  0.19029507
   0.77552982  0.57264386  0.47796589
   0.52381207  0.07486947  0.18412884
   0.20449155  0.78836945  0.53852483
   0.46915920  0.56117931  0.79871916
   0.53176169  0.43875782  0.19888040
   0.91196756  0.11255580  0.85507076
   0.08746765  0.88786080  0.14443409
   0.79539349  0.21038902  0.45624537
   0.98928572  0.26647376  0.99267267
   0.35239072  0.93821604  0.68289939
   0.09196332  0.41151916  0.67147299
   0.56860085  0.66924489  0.65945401
   0.41827008  0.10377804  0.34955108
   0.70751328  0.73366076  0.99359340
   0.24120703  0.99637909  0.02893810
   0.92779155  0.34545540  0.33543425
   0.65681938  0.57496367  0.34528633
   0.07436536  0.66101504  0.66349330
   0.34088891  0.42823862  0.65242490
   0.43129726  0.33266906  0.33853774
   0.75790441  0.00341589  0.97017308
   0.01050358  0.73398727  0.00676141
   0.64392783  0.05693328  0.31673087
   0.57880347  0.89478264  0.65008714
   0.29210015  0.26721940  0.00548870
   0.90986337  0.58449767  0.32737653
 
 position of ions in cartesian coordinates  (Angst):
   7.46026710  3.98327714  8.28742754
  -1.28003392  2.62335797 12.88054998
   8.15959194  9.12812954  1.52425259
   3.01185141  7.84988474  7.92487614
   3.85202667  3.92960355  6.45839251
  -1.23369215 10.43273953 11.26909389
   4.94056772  9.08327362  1.39820505
   8.11825075  1.28880920  3.14616499
   1.93846899  2.66713633 13.00110963
  -3.66588470 11.63689539 13.02801770
   5.39116514  8.94610511 12.82067494
   1.48037573  2.80640197  1.57780043
  10.55013632  0.10505039  1.36701727
  -1.49895875  5.21996612  8.00325131
   9.61881949  3.91768454  3.23765368
   5.10167831  1.13468835  3.32038943
   1.71025639  5.13050940 11.19402918
   8.39115688  1.09310423  6.23466822
  -1.53418276 10.63970781  8.16354947
   5.16855160  6.62888120  3.19664600
   1.77610408 10.61742915 11.08869323
  -2.74861416  7.82679405 11.15515455
   8.37206959  6.53288969  6.40536548
  -1.41207106  5.07500047 11.17121766
   5.30329097  1.30716897  6.54112873
   5.27731700  6.61996408  6.43540409
  -3.04050429  7.89998780  8.06688008
   3.65382973  3.88760076  3.29426853
   3.22696960  7.87237743 11.08967847
   9.92243166  3.84759737  6.32022706
  -4.05524910 11.83691501  1.70245481
   1.57513686  5.16503953  7.93780515
   1.55200222 10.45839214  7.86478423
  -5.11399469  8.97905776 12.99205723
   8.30409253  6.66668819  3.22152142
  10.93226382 -0.08346609 12.69592569
  11.98958332  2.76707372  1.40680688
  11.91152270  1.26086789  1.50907659
  -1.35669650  8.80238665 11.16000510
   0.01986197  5.39665536 11.56582486
  -1.95192806  6.86309679  7.71127472
   2.12938128  6.55066866  7.46549900
   6.77314142  1.53063951  6.84400167
   5.15754186 10.64152152 12.38050673
   6.59667258  9.18514735  1.54173238
  -5.03122438 10.48544275 12.88173197
   8.24800296  2.91761831  3.28859247
   4.72151512  5.23735051  6.90893305
   4.48682317  2.72166708  2.84755071
   2.38848305  9.02730980 11.55228019
   0.08985495 10.25057008  7.53745401
   8.78257323  4.85096815  6.71377739
   0.28232080  2.55250454 12.86761268
   1.72196087  1.11449228  2.02153411
   6.86070944  6.36697878  2.85185734
  10.98138779  3.50377065  2.24862205
  -2.30579480 10.95043241 12.32716753
  -1.86853364  3.75820036 11.86179711
  11.14363555  4.11543773  7.19171963
   4.45992464  7.69813448  7.19828586
   4.70576204  0.16003206  7.31151510
   4.67219407  7.99639970 11.50650474
   4.47720035  7.93055381  2.40665942
   3.82959287  0.02361738  2.86960075
  -4.28003778  7.63436276  7.21213366
   2.38557474  3.81599541 11.97814693
   2.20872257  3.77208422  2.87621259
   3.05080267 11.72916842 11.52642362
   8.75508344  7.99268599  2.54550973
   2.16723685 11.61762875  7.12340614
   2.40337800  4.08753698  7.18648641
  -4.10839686  8.23155233 12.15824774
   9.19050190  0.78637961  2.08246384
  -0.21445925  3.22357616  1.67837276
   0.24824990 10.87100903 11.72232726
  -2.36206561  6.16070771 11.60050087
   0.16655460  5.04643922  7.44930556
   2.30438793  9.15761303  7.33572285
   4.54558521  2.61417492  7.04468645
   7.08583461  8.52887854 12.73008278
   4.33598515 10.47700366  1.84006820
   2.55148257  1.27447734 12.56860243
   9.22668057  5.57332720  2.75166001
   6.69546689  6.74461310  6.89478288
   6.62983160  0.87565022  2.68686222
  -2.53318205  9.28245920  7.71165080
   2.62521737  6.56386946 11.52024722
   4.27002200  5.18663101  2.85725290
  11.69679294  1.24915902 12.41571336
  -4.82489984 10.50676412  1.98921636
   9.42214899  2.45439305  6.62498052
  11.71298792  3.05826440 14.39333922
  -1.52870859 11.04391799  9.79195590
  -1.49895940  4.79793348  9.67426086
   3.23619219  7.86340824  9.49762605
   5.00816559  1.19617346  5.07128679
   4.70988477  8.58931387 14.33406160
  -3.47680798 11.80989430  0.31375756
  10.29944543  4.07236763  4.86815595
   5.05642002  6.78572217  4.96724086
  -3.43163415  7.75542668  9.52785457
   1.77296666  5.00339700  9.41129460
   3.63174483  3.91045253  4.88525293
  10.34848919 -0.06129739 14.08553007
  -4.83658330  8.69820085  0.01058188
   8.39394547  0.64950229  4.61523553
   1.84419812 10.53769068  9.33565591
   2.16126135  3.17215777  0.06470475
   8.43319809  6.90597328  4.72185272
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   77941

 maximum and minimum number of plane-waves per node :      1955     1942

 maximum number of plane-waves:     77941
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   28
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -28


 real space projection operators:
  total allocation   :      46126.94 KBytes
  max/ min on nodes  :       1729.36       1040.36


 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    56693. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7342. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10233. kBytes
 
     INWAV:  cpu time      2.8879: real time      2.9016
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 172425 points

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


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


 Maximum index for non-local projection operator          406
 Maximum index for augmentation-charges          502 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0032: real time      0.0034


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




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


    POTLOK:  cpu time      0.5144: real time      0.5161
    SETDIJ:  cpu time      1.7387: real time      1.7431
    TRIAL :  cpu time      3.3701: real time      3.3821
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.6320: real time      5.6505

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1006657E+04  (-0.3035798E-03)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2794250 magnetization      -0.0128086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.18541580
  Ewald energy   TEWEN  =     -4908.77922714
  -Hartree energ DENC   =    -64631.72298214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01318604
  PAW double counting   =     84587.06554069   -92020.51319609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.18295734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65737857 eV

  energy without entropy =    -1006.65737857  energy(sigma->0) =    -1006.65737857


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




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


    TRIAL :  cpu time      2.9778: real time      2.9850
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9804: real time      2.9877

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.4578472E-04  (-0.4578468E-04)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2794250 magnetization      -0.0128086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.18541580
  Ewald energy   TEWEN  =     -4908.77922714
  -Hartree energ DENC   =    -64631.72298214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01318604
  PAW double counting   =     84587.06554069   -92020.51319609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.18300313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65742436 eV

  energy without entropy =    -1006.65742436  energy(sigma->0) =    -1006.65742436


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




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


    TRIAL :  cpu time      1.8901: real time      1.8946
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8912: real time      1.8959

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6455812E-05  (-0.6455095E-05)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2794250 magnetization      -0.0128086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.18541580
  Ewald energy   TEWEN  =     -4908.77922714
  -Hartree energ DENC   =    -64631.72298214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01318604
  PAW double counting   =     84587.06554069   -92020.51319609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.18300958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65743081 eV

  energy without entropy =    -1006.65743081  energy(sigma->0) =    -1006.65743081


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




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


    TRIAL :  cpu time      1.6584: real time      1.6624
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.6595: real time      1.6637

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.1782872E-05  (-0.1783792E-05)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2794250 magnetization      -0.0128086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.18541580
  Ewald energy   TEWEN  =     -4908.77922714
  -Hartree energ DENC   =    -64631.72298214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01318604
  PAW double counting   =     84587.06554069   -92020.51319609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.18301137
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65743260 eV

  energy without entropy =    -1006.65743260  energy(sigma->0) =    -1006.65743260


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




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


    TRIAL :  cpu time      1.7008: real time      1.7049
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      1.8638: real time      1.8686

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.6285845E-06  (-0.6272341E-06)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2837701 magnetization      -0.0128144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.18541580
  Ewald energy   TEWEN  =     -4908.77922714
  -Hartree energ DENC   =    -64631.72298214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01318604
  PAW double counting   =     84587.06554069   -92020.51319609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.18301200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65743322 eV

  energy without entropy =    -1006.65743322  energy(sigma->0) =    -1006.65743322


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




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


    POTLOK:  cpu time      0.4364: real time      0.4374
    SETDIJ:  cpu time      1.7755: real time      1.7798
    TRIAL :  cpu time      1.9183: real time      1.9238
    CORREC:  cpu time      3.1259: real time      3.1343
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4082: real time      7.4278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1761528E-04  (-0.5990293E-07)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2837721 magnetization      -0.0128143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.18541580
  Ewald energy   TEWEN  =     -4908.77922714
  -Hartree energ DENC   =    -64631.48436816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99407724
  PAW double counting   =     84587.35046667   -92021.04625038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.15437125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65741561 eV

  energy without entropy =    -1006.65741561  energy(sigma->0) =    -1006.65741561


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




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


    POTLOK:  cpu time      0.4416: real time      0.4427
    SETDIJ:  cpu time      1.8170: real time      1.8213
    TRIAL :  cpu time      1.9484: real time      1.9534
    CORREC:  cpu time      3.3364: real time      3.3446
    EDDIAG:  cpu time      0.4894: real time      0.4911
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      8.1906: real time      8.2114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9260839E-07  (-0.5778540E-07)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2837739 magnetization      -0.0128143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.18541580
  Ewald energy   TEWEN  =     -4908.77922714
  -Hartree energ DENC   =    -64631.48548258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99412461
  PAW double counting   =     84587.35126282   -92021.04734567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.15300515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65741570 eV

  energy without entropy =    -1006.65741570  energy(sigma->0) =    -1006.65741570


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


  average scaling for gradient   0.8894


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0786       2 -53.5921       3 -53.6244       4 -55.0696       5 -55.0663
       6 -50.9599       7 -51.6379       8 -51.0380       9 -51.6178      10-104.3657
      11-105.3260      12-105.3491      13-104.4027      14-106.3081      15-105.3256
      16-105.2302      17-105.7163      18-105.4392      19-105.3337      20-105.7233
      21-105.2053      22-105.1976      23-106.4449      24 -85.3634      25 -85.5414
      26 -86.5879      27 -85.0071      28 -85.4992      29 -85.4789      30 -85.2909
      31 -84.9440      32 -86.5691      33 -85.5100      34 -84.9018      35 -85.4311
      36 -84.9380      37 -84.9519      38-124.8541      39-123.2364      40-125.4973
      41-125.4655      42-127.4343      43-125.6258      44-125.0559      45-124.9241
      46-124.8025      47-123.3559      48-127.4320      49-125.4353      50-125.4164
      51-125.5208      52-126.0252      53-124.8877      54-125.0799      55-125.5697
      56-125.1853      57-122.9843      58-126.1634      59-125.5984      60-127.3571
      61-125.4520      62-125.3704      63-123.6823      64-125.0089      65-125.4436
      66-123.6528      67-125.4105      68-125.0180      69-126.2181      70-125.4773
      71-127.3381      72-125.1049      73-123.0513      74-125.1357      75-123.1557
      76-125.2843      77-126.3930      78-126.8090      79-126.8101      80-125.0828
      81-123.2845      82-123.2409      83-125.3542      84-126.4319      85-123.2034
      86-125.1913      87-125.5303      88-125.5523      89-125.9881      90-125.9994
      91-125.4612      92-125.9282      93-123.2223      94-125.6941      95-126.9469
      96-125.5704      97-123.5713      98-124.8596      99-125.2924     100-126.3914
     101-125.0620     102-126.3627     103-126.9573     104-124.8606     105-125.9014
     106-123.2857     107-125.5633     108-123.5535     109-125.7515
 
 
 
 E-fermi :   1.2019     XC(G=0):  -6.6000     alpha+bet : -6.0219

 Fermi energy:         1.2019308777

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0199      1.00000
      2    -141.0191      1.00000
      3    -139.5686      1.00000
      4    -139.5360      1.00000
      5    -137.5697      1.00000
      6    -137.5497      1.00000
      7    -136.9710      1.00000
      8    -136.8934      1.00000
      9    -113.3848      1.00000
     10    -107.2692      1.00000
     11    -107.1320      1.00000
     12    -106.5451      1.00000
     13    -106.5399      1.00000
     14    -106.2630      1.00000
     15    -106.1731      1.00000
     16    -106.1585      1.00000
     17    -106.1496      1.00000
     18    -106.1493      1.00000
     19    -106.0506      1.00000
     20    -106.0249      1.00000
     21    -106.0231      1.00000
     22    -105.2242      1.00000
     23    -105.1859      1.00000
     24     -95.2613      1.00000
     25     -95.2613      1.00000
     26     -95.2428      1.00000
     27     -95.2384      1.00000
     28     -95.2159      1.00000
     29     -95.2155      1.00000
     30     -93.7990      1.00000
     31     -93.7968      1.00000
     32     -93.7661      1.00000
     33     -93.7644      1.00000
     34     -93.7639      1.00000
     35     -93.7311      1.00000
     36     -91.8375      1.00000
     37     -91.8189      1.00000
     38     -91.7643      1.00000
     39     -91.7548      1.00000
     40     -91.7446      1.00000
     41     -91.7351      1.00000
     42     -91.1981      1.00000
     43     -91.1852      1.00000
     44     -91.1749      1.00000
     45     -91.1181      1.00000
     46     -91.1069      1.00000
     47     -91.0986      1.00000
     48     -69.3362      1.00000
     49     -69.3100      1.00000
     50     -69.2703      1.00000
     51     -67.0180      1.00000
     52     -66.9990      1.00000
     53     -66.9784      1.00000
     54     -66.8803      1.00000
     55     -66.8540      1.00000
     56     -66.8489      1.00000
     57     -66.3202      1.00000
     58     -66.3158      1.00000
     59     -66.2770      1.00000
     60     -66.2711      1.00000
     61     -66.2242      1.00000
     62     -66.2172      1.00000
     63     -66.0199      1.00000
     64     -66.0055      1.00000
     65     -65.9476      1.00000
     66     -65.9266      1.00000
     67     -65.9191      1.00000
     68     -65.9102      1.00000
     69     -65.9021      1.00000
     70     -65.9016      1.00000
     71     -65.8977      1.00000
     72     -65.8951      1.00000
     73     -65.8887      1.00000
     74     -65.8675      1.00000
     75     -65.8441      1.00000
     76     -65.8431      1.00000
     77     -65.8332      1.00000
     78     -65.8196      1.00000
     79     -65.7988      1.00000
     80     -65.7944      1.00000
     81     -65.7740      1.00000
     82     -65.7728      1.00000
     83     -65.7696      1.00000
     84     -65.7188      1.00000
     85     -65.7079      1.00000
     86     -65.6932      1.00000
     87     -64.9949      1.00000
     88     -64.9575      1.00000
     89     -64.9562      1.00000
     90     -64.9203      1.00000
     91     -64.9072      1.00000
     92     -64.8667      1.00000
     93     -26.2208      1.00000
     94     -25.8663      1.00000
     95     -25.2052      1.00000
     96     -25.0768      1.00000
     97     -24.8732      1.00000
     98     -24.8428      1.00000
     99     -24.8325      1.00000
    100     -24.7822      1.00000
    101     -24.5654      1.00000
    102     -24.4335      1.00000
    103     -24.4119      1.00000
    104     -24.3640      1.00000
    105     -24.2824      1.00000
    106     -24.2479      1.00000
    107     -24.2157      1.00000
    108     -23.8866      1.00000
    109     -23.7809      1.00000
    110     -23.4431      1.00000
    111     -23.1771      1.00000
    112     -23.1357      1.00000
    113     -23.1231      1.00000
    114     -23.0896      1.00000
    115     -22.9788      1.00000
    116     -22.9452      1.00000
    117     -22.9274      1.00000
    118     -22.9145      1.00000
    119     -22.4193      1.00000
    120     -22.4016      1.00000
    121     -22.3709      1.00000
    122     -22.3299      1.00000
    123     -22.2963      1.00000
    124     -22.2823      1.00000
    125     -22.2412      1.00000
    126     -22.2243      1.00000
    127     -22.1961      1.00000
    128     -22.1895      1.00000
    129     -22.1732      1.00000
    130     -22.1438      1.00000
    131     -22.1291      1.00000
    132     -22.0916      1.00000
    133     -22.0773      1.00000
    134     -22.0620      1.00000
    135     -22.0497      1.00000
    136     -22.0392      1.00000
    137     -21.9556      1.00000
    138     -21.9329      1.00000
    139     -21.8344      1.00000
    140     -21.7845      1.00000
    141     -21.7719      1.00000
    142     -21.7298      1.00000
    143     -21.7028      1.00000
    144     -21.6654      1.00000
    145     -21.6519      1.00000
    146     -21.6309      1.00000
    147     -21.6193      1.00000
    148     -21.5944      1.00000
    149     -21.4735      1.00000
    150     -21.4449      1.00000
    151     -20.5813      1.00000
    152     -20.5066      1.00000
    153     -20.4481      1.00000
    154     -20.4049      1.00000
    155     -19.8391      1.00000
    156     -19.8097      1.00000
    157     -19.5952      1.00000
    158     -19.5504      1.00000
    159     -19.4381      1.00000
    160     -19.3765      1.00000
    161     -19.3658      1.00000
    162     -19.3046      1.00000
    163     -19.2357      1.00000
    164     -19.1643      1.00000
    165     -14.7434      1.00000
    166     -13.8502      1.00000
    167     -13.5423      1.00000
    168     -13.1437      1.00000
    169     -13.0241      1.00000
    170     -12.8169      1.00000
    171     -12.5926      1.00000
    172     -12.5478      1.00000
    173     -12.1569      1.00000
    174     -11.9541      1.00000
    175     -11.9331      1.00000
    176     -11.7888      1.00000
    177     -11.7451      1.00000
    178     -11.6265      1.00000
    179     -11.5580      1.00000
    180     -11.3527      1.00000
    181     -11.0958      1.00000
    182     -10.8646      1.00000
    183     -10.6008      1.00000
    184     -10.4458      1.00000
    185     -10.4340      1.00000
    186     -10.3633      1.00000
    187     -10.2427      1.00000
    188     -10.0733      1.00000
    189     -10.0580      1.00000
    190      -9.9725      1.00000
    191      -9.8754      1.00000
    192      -9.7573      1.00000
    193      -9.7099      1.00000
    194      -9.6672      1.00000
    195      -9.6132      1.00000
    196      -9.5967      1.00000
    197      -9.5433      1.00000
    198      -9.5189      1.00000
    199      -9.3865      1.00000
    200      -9.3393      1.00000
    201      -9.3127      1.00000
    202      -9.2927      1.00000
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    520       9.5337      0.00000
 Fermi energy:         1.2019308777

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0199      1.00000
      2    -141.0189      1.00000
      3    -139.5687      1.00000
      4    -139.5360      1.00000
      5    -137.5697      1.00000
      6    -137.5498      1.00000
      7    -136.9710      1.00000
      8    -136.8934      1.00000
      9    -113.3618      1.00000
     10    -107.2690      1.00000
     11    -107.1320      1.00000
     12    -106.5451      1.00000
     13    -106.5399      1.00000
     14    -106.2630      1.00000
     15    -106.1731      1.00000
     16    -106.1585      1.00000
     17    -106.1495      1.00000
     18    -106.1493      1.00000
     19    -106.0506      1.00000
     20    -106.0249      1.00000
     21    -106.0231      1.00000
     22    -105.2242      1.00000
     23    -105.1859      1.00000
     24     -95.2614      1.00000
     25     -95.2613      1.00000
     26     -95.2428      1.00000
     27     -95.2383      1.00000
     28     -95.2158      1.00000
     29     -95.2155      1.00000
     30     -93.7990      1.00000
     31     -93.7968      1.00000
     32     -93.7661      1.00000
     33     -93.7644      1.00000
     34     -93.7639      1.00000
     35     -93.7311      1.00000
     36     -91.8375      1.00000
     37     -91.8189      1.00000
     38     -91.7643      1.00000
     39     -91.7549      1.00000
     40     -91.7446      1.00000
     41     -91.7351      1.00000
     42     -91.1981      1.00000
     43     -91.1852      1.00000
     44     -91.1749      1.00000
     45     -91.1181      1.00000
     46     -91.1069      1.00000
     47     -91.0986      1.00000
     48     -69.2928      1.00000
     49     -69.2620      1.00000
     50     -69.2431      1.00000
     51     -67.0176      1.00000
     52     -66.9988      1.00000
     53     -66.9782      1.00000
     54     -66.8803      1.00000
     55     -66.8539      1.00000
     56     -66.8489      1.00000
     57     -66.3202      1.00000
     58     -66.3158      1.00000
     59     -66.2770      1.00000
     60     -66.2710      1.00000
     61     -66.2242      1.00000
     62     -66.2172      1.00000
     63     -66.0200      1.00000
     64     -66.0055      1.00000
     65     -65.9476      1.00000
     66     -65.9266      1.00000
     67     -65.9191      1.00000
     68     -65.9102      1.00000
     69     -65.9021      1.00000
     70     -65.9016      1.00000
     71     -65.8977      1.00000
     72     -65.8951      1.00000
     73     -65.8887      1.00000
     74     -65.8675      1.00000
     75     -65.8441      1.00000
     76     -65.8431      1.00000
     77     -65.8331      1.00000
     78     -65.8195      1.00000
     79     -65.7988      1.00000
     80     -65.7944      1.00000
     81     -65.7740      1.00000
     82     -65.7728      1.00000
     83     -65.7696      1.00000
     84     -65.7187      1.00000
     85     -65.7079      1.00000
     86     -65.6932      1.00000
     87     -64.9949      1.00000
     88     -64.9575      1.00000
     89     -64.9562      1.00000
     90     -64.9203      1.00000
     91     -64.9072      1.00000
     92     -64.8667      1.00000
     93     -26.2188      1.00000
     94     -25.8644      1.00000
     95     -25.2038      1.00000
     96     -25.0753      1.00000
     97     -24.8716      1.00000
     98     -24.8420      1.00000
     99     -24.8316      1.00000
    100     -24.7820      1.00000
    101     -24.5477      1.00000
    102     -24.4334      1.00000
    103     -24.4117      1.00000
    104     -24.3621      1.00000
    105     -24.2815      1.00000
    106     -24.2478      1.00000
    107     -24.2157      1.00000
    108     -23.8841      1.00000
    109     -23.7785      1.00000
    110     -23.4402      1.00000
    111     -23.1740      1.00000
    112     -23.1344      1.00000
    113     -23.1201      1.00000
    114     -23.0893      1.00000
    115     -22.9775      1.00000
    116     -22.9445      1.00000
    117     -22.9263      1.00000
    118     -22.9133      1.00000
    119     -22.4157      1.00000
    120     -22.3998      1.00000
    121     -22.3481      1.00000
    122     -22.3251      1.00000
    123     -22.2939      1.00000
    124     -22.2802      1.00000
    125     -22.2393      1.00000
    126     -22.2236      1.00000
    127     -22.1944      1.00000
    128     -22.1854      1.00000
    129     -22.1713      1.00000
    130     -22.1419      1.00000
    131     -22.1239      1.00000
    132     -22.0907      1.00000
    133     -22.0739      1.00000
    134     -22.0603      1.00000
    135     -22.0469      1.00000
    136     -22.0389      1.00000
    137     -21.9499      1.00000
    138     -21.9301      1.00000
    139     -21.8335      1.00000
    140     -21.7839      1.00000
    141     -21.7718      1.00000
    142     -21.7296      1.00000
    143     -21.7026      1.00000
    144     -21.6653      1.00000
    145     -21.6517      1.00000
    146     -21.6308      1.00000
    147     -21.6192      1.00000
    148     -21.5944      1.00000
    149     -21.4735      1.00000
    150     -21.4449      1.00000
    151     -20.5811      1.00000
    152     -20.5066      1.00000
    153     -20.4481      1.00000
    154     -20.4049      1.00000
    155     -19.8391      1.00000
    156     -19.8097      1.00000
    157     -19.5952      1.00000
    158     -19.5505      1.00000
    159     -19.4379      1.00000
    160     -19.3761      1.00000
    161     -19.3657      1.00000
    162     -19.3045      1.00000
    163     -19.2355      1.00000
    164     -19.1643      1.00000
    165     -14.7416      1.00000
    166     -13.8488      1.00000
    167     -13.5402      1.00000
    168     -13.1434      1.00000
    169     -13.0239      1.00000
    170     -12.8158      1.00000
    171     -12.5900      1.00000
    172     -12.5469      1.00000
    173     -12.1509      1.00000
    174     -11.9534      1.00000
    175     -11.9320      1.00000
    176     -11.7842      1.00000
    177     -11.7431      1.00000
    178     -11.6262      1.00000
    179     -11.5546      1.00000
    180     -11.3506      1.00000
    181     -11.0949      1.00000
    182     -10.8632      1.00000
    183     -10.5969      1.00000
    184     -10.4443      1.00000
    185     -10.4334      1.00000
    186     -10.3615      1.00000
    187     -10.2420      1.00000
    188     -10.0711      1.00000
    189     -10.0558      1.00000
    190      -9.9711      1.00000
    191      -9.8683      1.00000
    192      -9.7569      1.00000
    193      -9.7078      1.00000
    194      -9.6645      1.00000
    195      -9.6122      1.00000
    196      -9.5943      1.00000
    197      -9.5427      1.00000
    198      -9.5186      1.00000
    199      -9.3850      1.00000
    200      -9.3381      1.00000
    201      -9.3067      1.00000
    202      -9.2911      1.00000
    203      -9.1946      1.00000
    204      -9.1486      1.00000
    205      -9.0804      1.00000
    206      -8.9965      1.00000
    207      -8.9081      1.00000
    208      -8.8887      1.00000
    209      -8.8665      1.00000
    210      -8.8393      1.00000
    211      -8.7522      1.00000
    212      -8.6888      1.00000
    213      -8.6787      1.00000
    214      -8.5997      1.00000
    215      -8.5550      1.00000
    216      -8.5422      1.00000
    217      -8.4802      1.00000
    218      -8.4221      1.00000
    219      -8.3631      1.00000
    220      -8.3344      1.00000
    221      -8.3020      1.00000
    222      -8.2351      1.00000
    223      -8.1223      1.00000
    224      -8.0473      1.00000
    225      -7.9435      1.00000
    226      -7.9196      1.00000
    227      -7.8410      1.00000
    228      -7.5008      1.00000
    229      -7.4789      1.00000
    230      -7.4533      1.00000
    231      -7.4434      1.00000
    232      -7.1992      1.00000
    233      -7.1474      1.00000
    234      -7.0987      1.00000
    235      -7.0794      1.00000
    236      -7.0137      1.00000
    237      -7.0041      1.00000
    238      -6.9317      1.00000
    239      -6.8933      1.00000
    240      -6.8465      1.00000
    241      -6.8239      1.00000
    242      -6.6956      1.00000
    243      -6.6588      1.00000
    244      -6.6482      1.00000
    245      -6.6162      1.00000
    246      -6.5479      1.00000
    247      -6.5171      1.00000
    248      -6.4669      1.00000
    249      -6.4035      1.00000
    250      -6.3381      1.00000
    251      -6.3225      1.00000
    252      -6.3132      1.00000
    253      -6.2926      1.00000
    254      -6.2762      1.00000
    255      -6.2121      1.00000
    256      -6.1777      1.00000
    257      -6.1660      1.00000
    258      -6.1092      1.00000
    259      -6.1000      1.00000
    260      -6.0838      1.00000
    261      -6.0654      1.00000
    262      -6.0266      1.00000
    263      -6.0215      1.00000
    264      -5.9980      1.00000
    265      -5.9767      1.00000
    266      -5.9338      1.00000
    267      -5.9176      1.00000
    268      -5.9046      1.00000
    269      -5.8883      1.00000
    270      -5.8571      1.00000
    271      -5.8095      1.00000
    272      -5.7904      1.00000
    273      -5.7493      1.00000
    274      -5.6974      1.00000
    275      -5.6853      1.00000
    276      -5.6706      1.00000
    277      -5.6610      1.00000
    278      -5.6481      1.00000
    279      -5.6387      1.00000
    280      -5.6220      1.00000
    281      -5.6002      1.00000
    282      -5.5989      1.00000
    283      -5.5776      1.00000
    284      -5.5203      1.00000
    285      -5.5021      1.00000
    286      -5.4864      1.00000
    287      -5.4756      1.00000
    288      -5.4440      1.00000
    289      -5.4095      1.00000
    290      -5.4042      1.00000
    291      -5.3649      1.00000
    292      -5.3503      1.00000
    293      -5.3322      1.00000
    294      -5.2894      1.00000
    295      -5.2411      1.00000
    296      -5.2285      1.00000
    297      -5.2025      1.00000
    298      -5.1933      1.00000
    299      -5.1537      1.00000
    300      -5.1369      1.00000
    301      -5.1142      1.00000
    302      -5.0697      1.00000
    303      -5.0432      1.00000
    304      -4.9801      1.00000
    305      -4.9484      1.00000
    306      -4.9403      1.00000
    307      -4.9336      1.00000
    308      -4.9200      1.00000
    309      -4.8776      1.00000
    310      -4.8668      1.00000
    311      -4.8216      1.00000
    312      -4.8026      1.00000
    313      -4.5390      1.00000
    314      -4.5366      1.00000
    315      -4.5111      1.00000
    316      -4.4914      1.00000
    317      -4.4646      1.00000
    318      -4.3715      1.00000
    319      -4.3327      1.00000
    320      -4.2933      1.00000
    321      -4.2655      1.00000
    322      -4.2542      1.00000
    323      -4.2312      1.00000
    324      -4.2123      1.00000
    325      -4.1776      1.00000
    326      -4.1606      1.00000
    327      -4.1389      1.00000
    328      -4.1183      1.00000
    329      -4.0318      1.00000
    330      -4.0036      1.00000
    331      -3.9987      1.00000
    332      -3.9792      1.00000
    333      -3.9456      1.00000
    334      -3.9144      1.00000
    335      -3.9012      1.00000
    336      -3.8944      1.00000
    337      -3.8436      1.00000
    338      -3.8049      1.00000
    339      -3.7919      1.00000
    340      -3.7705      1.00000
    341      -3.7112      1.00000
    342      -3.6844      1.00000
    343      -3.6701      1.00000
    344      -3.6443      1.00000
    345      -3.6062      1.00000
    346      -3.5866      1.00000
    347      -3.5640      1.00000
    348      -3.5562      1.00000
    349      -3.5496      1.00000
    350      -3.5118      1.00000
    351      -3.4970      1.00000
    352      -3.4765      1.00000
    353      -3.4648      1.00000
    354      -3.4422      1.00000
    355      -3.4213      1.00000
    356      -3.3833      1.00000
    357      -3.3794      1.00000
    358      -3.3513      1.00000
    359      -3.3326      1.00000
    360      -3.2813      1.00000
    361      -3.2436      1.00000
    362      -3.2332      1.00000
    363      -3.2088      1.00000
    364      -3.1413      1.00000
    365      -2.9716      1.00000
    366      -2.9368      1.00000
    367      -2.8821      1.00000
    368      -2.8662      1.00000
    369      -2.7788      1.00000
    370      -2.7377      1.00000
    371      -2.5197      1.00000
    372      -2.4688      1.00000
    373      -2.2511      1.00000
    374      -2.2128      1.00000
    375      -2.0717      1.00000
    376      -2.0018      1.00000
    377      -1.9790      1.00000
    378      -1.9488      1.00000
    379      -1.8957      1.00000
    380      -1.8775      1.00000
    381       0.1199      1.00000
    382       0.1422      1.00000
    383       0.1533      1.00000
    384       0.1796      1.00000
    385       0.3438      1.00000
    386       2.1495      0.00000
    387       3.3592      0.00000
    388       3.9451      0.00000
    389       4.1700      0.00000
    390       4.4435      0.00000
    391       4.4559      0.00000
    392       4.5933      0.00000
    393       4.8344      0.00000
    394       4.9112      0.00000
    395       5.0027      0.00000
    396       5.2536      0.00000
    397       5.2668      0.00000
    398       5.3563      0.00000
    399       5.3949      0.00000
    400       5.4671      0.00000
    401       5.4744      0.00000
    402       5.5123      0.00000
    403       5.5716      0.00000
    404       5.7041      0.00000
    405       5.7091      0.00000
    406       5.7549      0.00000
    407       5.7991      0.00000
    408       5.8088      0.00000
    409       5.8665      0.00000
    410       5.9296      0.00000
    411       5.9740      0.00000
    412       6.1505      0.00000
    413       6.1813      0.00000
    414       6.2092      0.00000
    415       6.2716      0.00000
    416       6.2873      0.00000
    417       6.3513      0.00000
    418       6.3850      0.00000
    419       6.4702      0.00000
    420       6.5380      0.00000
    421       6.6103      0.00000
    422       6.6307      0.00000
    423       6.6606      0.00000
    424       6.7154      0.00000
    425       6.7702      0.00000
    426       6.7889      0.00000
    427       6.8188      0.00000
    428       6.8447      0.00000
    429       6.8912      0.00000
    430       6.9098      0.00000
    431       6.9445      0.00000
    432       6.9916      0.00000
    433       7.0317      0.00000
    434       7.0520      0.00000
    435       7.0759      0.00000
    436       7.1087      0.00000
    437       7.1259      0.00000
    438       7.1454      0.00000
    439       7.1590      0.00000
    440       7.1863      0.00000
    441       7.2499      0.00000
    442       7.2692      0.00000
    443       7.2831      0.00000
    444       7.2968      0.00000
    445       7.3358      0.00000
    446       7.3575      0.00000
    447       7.4082      0.00000
    448       7.4147      0.00000
    449       7.4351      0.00000
    450       7.4406      0.00000
    451       7.4461      0.00000
    452       7.4779      0.00000
    453       7.5036      0.00000
    454       7.5488      0.00000
    455       7.5693      0.00000
    456       7.6160      0.00000
    457       7.6667      0.00000
    458       7.6757      0.00000
    459       7.7091      0.00000
    460       7.7248      0.00000
    461       7.7376      0.00000
    462       7.7724      0.00000
    463       7.7934      0.00000
    464       7.8239      0.00000
    465       7.8410      0.00000
    466       7.8700      0.00000
    467       7.9183      0.00000
    468       7.9236      0.00000
    469       7.9512      0.00000
    470       7.9772      0.00000
    471       8.0092      0.00000
    472       8.0185      0.00000
    473       8.0542      0.00000
    474       8.0721      0.00000
    475       8.1021      0.00000
    476       8.1209      0.00000
    477       8.1373      0.00000
    478       8.1831      0.00000
    479       8.2126      0.00000
    480       8.2632      0.00000
    481       8.2910      0.00000
    482       8.3179      0.00000
    483       8.3635      0.00000
    484       8.4029      0.00000
    485       8.4339      0.00000
    486       8.4468      0.00000
    487       8.4607      0.00000
    488       8.4961      0.00000
    489       8.5250      0.00000
    490       8.5476      0.00000
    491       8.5804      0.00000
    492       8.6235      0.00000
    493       8.6579      0.00000
    494       8.6718      0.00000
    495       8.6776      0.00000
    496       8.7543      0.00000
    497       8.7606      0.00000
    498       8.7780      0.00000
    499       8.8188      0.00000
    500       8.8791      0.00000
    501       8.9177      0.00000
    502       8.9532      0.00000
    503       8.9740      0.00000
    504       8.9938      0.00000
    505       9.0230      0.00000
    506       9.0707      0.00000
    507       9.1070      0.00000
    508       9.1469      0.00000
    509       9.1702      0.00000
    510       9.2005      0.00000
    511       9.2511      0.00000
    512       9.3044      0.00000
    513       9.3182      0.00000
    514       9.3314      0.00000
    515       9.3892      0.00000
    516       9.4225      0.00000
    517       9.4593      0.00000
    518       9.4880      0.00000
    519       9.4954      0.00000
    520       9.5458      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.026  15.931 -16.244   0.006   0.049  -0.009   0.005   0.044
 15.931   3.731  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.244  -6.566  15.469   0.000   0.017  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.840   0.001   0.023 -63.514   0.001
  0.049  -0.012   0.017   0.001 -72.831  -0.041   0.001 -63.507
 -0.009   0.005  -0.007   0.023  -0.041 -72.862   0.019  -0.035
  0.005  -0.000  -0.001 -63.514   0.001   0.019 -55.436   0.001
  0.044  -0.011   0.007   0.001 -63.507  -0.035   0.001 -55.430
 -0.009   0.005  -0.001   0.019  -0.035 -63.533   0.016  -0.029
  0.002  -0.002  -0.003   8.855  -0.001   0.012   5.246   0.002
  0.051   0.007  -0.038  -0.001   8.859  -0.023   0.002   5.246
 -0.024  -0.008   0.032   0.012  -0.023   8.843   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.000   0.000  -0.016   0.046   0.006  -0.002   0.039   0.006
  0.013  -0.002   0.013  -0.002   0.052   0.008  -0.001   0.045
 -0.046   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.008
 -0.012   0.003   0.003  -0.004   0.000  -0.013  -0.002  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.000   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.016   0.005  -0.040  -0.002   0.004  -0.038
  0.028  -0.014   0.049  -0.005   0.020  -0.044  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.008   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.025
 -0.015   0.023  -0.019   0.011  -0.029   0.042   0.011  -0.029
 -0.014  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.007  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.010   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.001   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.983  15.915 -16.262   0.009   0.038  -0.003   0.008   0.033
 15.915   3.758  -6.482  -0.002  -0.006   0.001  -0.002  -0.004
-16.262  -6.482  15.932   0.006  -0.014   0.015   0.004  -0.008
  0.009  -0.002   0.006 -72.819   0.008   0.000 -63.503   0.004
  0.038  -0.006  -0.014   0.008 -72.824   0.002   0.004 -63.502
 -0.003   0.001   0.015   0.000   0.002 -72.828   0.004  -0.005
  0.008  -0.002   0.004 -63.503   0.004   0.004 -55.428   0.001
  0.033  -0.004  -0.008   0.004 -63.502  -0.005   0.001 -55.422
 -0.002   0.001   0.010   0.004  -0.005 -63.508   0.006  -0.010
  0.011   0.003  -0.006   8.839   0.037  -0.036   5.246   0.039
  0.015  -0.006   0.026   0.037   8.783   0.072   0.039   5.185
  0.000   0.001  -0.012  -0.036   0.072   8.811  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.012  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.037   0.009
  0.001   0.013  -0.015  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.000  -0.001  -0.012   0.001  -0.001
  0.026  -0.008  -0.036   0.008   0.002  -0.007   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.030
 -0.054   0.017   0.070   0.002   0.005  -0.026   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.036  -0.017   0.009  -0.006  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.001   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.019   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.033   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.017  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.052  -0.030  -0.006   0.059
  0.001  -0.001   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.001   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.059  -0.001  -0.027  -0.138   0.089   0.029   0.147  -0.095  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.175
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.027  -0.000   2.060  -0.083   0.082  -0.085   0.089  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.224  -0.181   0.089  -0.259   0.193  -0.002   0.008  -0.005  -0.053   0.039   0.041   0.080
 -0.000   0.089  -0.001   0.082  -0.181   2.143  -0.087   0.193  -0.173   0.002  -0.005   0.005   0.030  -0.056   0.039  -0.030
 -0.000   0.029   0.000  -0.085   0.089  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.089  -0.259   0.193  -0.094   0.303  -0.205   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.095   0.001  -0.087   0.193  -0.173   0.092  -0.205   0.211  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.001   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.005  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.001  -0.053   0.030   0.001   0.058  -0.032  -0.001  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.039  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.996   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.175  -0.000  -0.058   0.080  -0.030   0.063  -0.087   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.007   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.008   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.816  -0.001   0.037  -0.276   0.190  -0.041   0.301  -0.207   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.037  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.190  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.041   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.031   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.081   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.207   0.000  -0.015   0.069  -0.055   0.020  -0.081   0.062  -0.001   0.002  -0.002  -0.023   0.020   0.004   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.031   0.023  -0.023   0.001  -0.001   0.001   0.003  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.004   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.004   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0049
    FORNL :  cpu time      0.2648: real time      0.2655
    STRESS:  cpu time      2.7479: real time      2.7549
    FORCOR:  cpu time      0.4480: real time      0.4493
    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   980.18542   980.18542   980.18542
  Ewald    -808.07467  -423.97351 -3677.07296  -144.13130 -1286.38297  -760.69842
  Hartree 22233.04304 22671.39857 19727.04493  -150.44411 -1102.17834  -660.76670
  E(xc)   -4580.84086 -4580.25496 -4579.76440    -0.13446     0.02093    -0.22862
  Local  -36789.83254-37625.55479-31421.67685   295.42271  2387.30466  1415.95624
  n-local   435.73854   422.72863   416.97965    -0.84914    -1.11696     2.93075
  augment  3756.46901  3759.16260  3758.60360    -0.63926     0.17430     0.24691
  Kinetic 14774.08280 14796.57535 14794.94269     0.47542     2.47554     2.69845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.77073     0.26730    -0.75792    -0.30012     0.29715     0.13862
  in kB       0.52877     0.18339    -0.51999    -0.20590     0.20387     0.09510
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.31
      direct lattice vectors                 reciprocal lattice vectors
    13.604680775  0.020149412  0.059115474     0.073441698  0.042044341  0.000033439
    -6.784727603 11.851438543 -0.119750915    -0.000127928  0.084311814  0.000703406
     0.062481156 -0.120650526 14.472814702    -0.000301038  0.000525879  0.069100744

  length of vectors
    13.604824131 13.656627127 14.473452451     0.084625118  0.084314845  0.069103400


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.868E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.433E+01 -.640E+00 -.762E+01
   0.286E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.780E+01 0.276E+00 -.223E+01
   -.314E+03 0.966E+02 -.221E+03   0.307E+03 -.963E+02 0.218E+03   0.780E+01 -.416E+00 0.276E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.117E+01 -.194E+01 -.206E+01
   0.314E+03 0.203E+03 -.110E+03   -.313E+03 -.204E+03 0.108E+03   -.117E+01 0.199E+01 0.205E+01
   -.369E+02 -.247E+03 -.269E+03   0.360E+02 0.247E+03 0.269E+03   0.918E+00 -.600E+00 -.507E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.195E+03   0.708E+01 -.177E+01 0.441E+00
   0.324E+02 0.311E+03 0.293E+03   -.318E+02 -.312E+03 -.293E+03   -.656E+00 0.772E+00 0.468E+00
   -.349E+03 -.139E+03 0.178E+03   0.356E+03 0.137E+03 -.177E+03   -.684E+01 0.193E+01 -.386E+00
   -.210E+03 -.927E+02 0.132E+03   0.214E+03 0.949E+02 -.138E+03   -.314E+01 -.212E+01 0.576E+01
   -.630E+02 0.257E+03 0.252E+03   0.605E+02 -.258E+03 -.244E+03   0.251E+01 0.547E+00 -.759E+01
   0.765E+02 -.269E+03 -.275E+03   -.737E+02 0.270E+03 0.267E+03   -.280E+01 -.735E+00 0.783E+01
   0.214E+03 0.104E+03 -.147E+03   -.217E+03 -.106E+03 0.153E+03   0.300E+01 0.225E+01 -.580E+01
   -.720E+02 0.214E+03 0.200E+03   0.689E+02 -.212E+03 -.198E+03   0.317E+01 -.152E+01 -.110E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.191E+03 -.250E+03   0.695E+01 0.560E+01 -.153E+01
   0.535E+02 0.351E+03 0.162E+03   -.457E+02 -.351E+03 -.167E+03   -.785E+01 0.622E+00 0.461E+01
   -.184E+03 0.295E+02 -.120E+03   0.187E+03 -.361E+02 0.128E+03   -.328E+01 0.666E+01 -.734E+01
   -.324E+03 0.265E+03 -.115E+03   0.324E+03 -.268E+03 0.104E+03   0.448E-01 0.282E+01 0.112E+02
   0.301E+03 -.679E+02 0.230E+03   -.300E+03 0.695E+02 -.219E+03   -.282E+00 -.160E+01 -.111E+02
   0.217E+03 -.526E+02 0.135E+03   -.221E+03 0.593E+02 -.143E+03   0.376E+01 -.671E+01 0.714E+01
   -.406E+02 -.295E+03 -.156E+03   0.324E+02 0.295E+03 0.161E+03   0.824E+01 -.418E+00 -.456E+01
   0.202E+03 0.173E+03 -.220E+03   -.195E+03 -.167E+03 0.218E+03   -.711E+01 -.568E+01 0.175E+01
   -.844E+02 -.422E+03 -.515E+02   0.873E+02 0.423E+03 0.505E+02   -.290E+01 -.116E+01 0.978E+00
   0.105E+03 0.315E+02 -.674E+02   -.104E+03 -.278E+02 0.668E+02   -.768E+00 -.395E+01 0.716E+00
   0.139E+03 0.105E+03 -.648E+02   -.137E+03 -.110E+03 0.627E+02   -.270E+01 0.538E+01 0.225E+01
   -.206E+02 -.178E+03 -.322E+02   0.243E+02 0.179E+03 0.280E+02   -.401E+01 -.818E+00 0.431E+01
   0.863E+02 -.947E+02 0.976E+02   -.862E+02 0.953E+02 -.958E+02   -.135E+00 -.666E+00 -.187E+01
   0.104E+03 -.748E+02 0.785E+02   -.103E+03 0.737E+02 -.847E+02   -.154E+00 0.122E+01 0.659E+01
   -.819E+02 0.687E+02 -.712E+02   0.817E+02 -.677E+02 0.776E+02   0.167E+00 -.126E+01 -.675E+01
   -.210E+03 0.701E+02 -.147E+02   0.211E+03 -.713E+02 0.126E+02   -.850E+00 0.136E+01 0.209E+01
   -.574E+02 0.726E+02 -.128E+03   0.602E+02 -.691E+02 0.126E+03   -.304E+01 -.373E+01 0.248E+01
   0.768E+02 0.120E+03 0.740E+02   -.807E+02 -.121E+03 -.701E+02   0.428E+01 0.840E+00 -.396E+01
   -.959E+02 -.241E+02 0.102E+03   0.930E+02 0.289E+02 -.996E+02   0.302E+01 -.512E+01 -.230E+01
   -.990E+01 0.136E+03 0.995E+02   0.933E+01 -.133E+03 -.103E+03   0.608E+00 -.312E+01 0.332E+01
   -.131E+03 -.525E+02 0.730E+02   0.131E+03 0.488E+02 -.724E+02   0.751E+00 0.396E+01 -.602E+00
   0.535E+02 -.648E+02 0.118E+03   -.563E+02 0.613E+02 -.116E+03   0.293E+01 0.377E+01 -.225E+01
   0.291E+01 -.144E+03 -.111E+03   -.226E+01 0.141E+03 0.113E+03   -.689E+00 0.318E+01 -.313E+01
   -.181E+03 0.271E+02 -.215E+03   0.195E+03 -.612E+02 0.220E+03   -.139E+02 0.342E+02 -.588E+01
   -.208E+03 0.228E+03 -.143E+03   0.227E+03 -.244E+03 0.142E+03   -.183E+02 0.161E+02 0.102E+01
   0.732E+02 -.153E+03 -.233E+03   -.519E+02 0.167E+03 0.251E+03   -.213E+02 -.146E+02 -.181E+02
   -.107E+03 -.158E+03 0.261E+03   0.133E+03 0.153E+03 -.276E+03   -.253E+02 0.535E+01 0.151E+02
   0.236E+03 0.589E+02 0.291E+03   -.241E+03 -.468E+02 -.315E+03   0.509E+01 -.121E+02 0.249E+02
   0.625E+02 0.175E+02 -.196E+03   -.366E+02 -.500E+01 0.213E+03   -.259E+02 -.125E+02 -.172E+02
   -.150E+03 -.120E+03 0.279E+03   0.178E+03 0.108E+03 -.291E+03   -.282E+02 0.118E+02 0.120E+02
   0.340E+02 -.467E+02 -.151E+03   -.425E+02 0.508E+02 0.155E+03   0.846E+01 -.410E+01 -.349E+01
   0.176E+03 -.294E+02 0.208E+03   -.190E+03 0.634E+02 -.214E+03   0.138E+02 -.342E+02 0.617E+01
   0.190E+03 -.211E+03 0.154E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.153E+02 -.246E+01
   -.101E+03 -.124E+03 -.222E+03   0.106E+03 0.112E+03 0.247E+03   -.481E+01 0.120E+02 -.251E+02
   -.484E+02 -.985E+02 0.271E+03   0.691E+02 0.815E+02 -.293E+03   -.207E+02 0.170E+02 0.214E+02
   0.643E+02 0.109E+03 -.265E+03   -.853E+02 -.928E+02 0.287E+03   0.209E+02 -.165E+02 -.217E+02
   -.154E+02 0.155E+03 0.293E+03   -.109E+02 -.167E+03 -.311E+03   0.263E+02 0.119E+02 0.183E+02
   -.102E+03 0.121E+02 -.422E+02   0.792E+02 -.619E+01 0.538E+02   0.231E+02 -.591E+01 -.116E+02
   -.373E+02 0.476E+02 0.141E+03   0.459E+02 -.522E+02 -.144E+03   -.856E+01 0.465E+01 0.329E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.109E+03 0.300E+03   0.279E+02 -.118E+02 -.121E+02
   -.784E+02 0.131E+03 0.233E+03   0.570E+02 -.145E+03 -.250E+03   0.215E+02 0.139E+02 0.171E+02
   -.167E+03 -.208E+03 0.333E+02   0.154E+03 0.227E+03 -.201E+02   0.127E+02 -.188E+02 -.132E+02
   -.841E+02 -.123E+03 -.193E+03   0.825E+02 0.124E+03 0.206E+03   0.163E+01 -.952E+00 -.128E+02
   0.368E+03 -.784E+02 0.155E+03   -.396E+03 0.644E+02 -.157E+03   0.279E+02 0.141E+02 0.248E+01
   -.190E+03 0.302E+03 0.415E+02   0.213E+03 -.311E+03 -.276E+02   -.233E+02 0.977E+01 -.141E+02
   -.314E+03 -.332E+03 0.807E+02   0.323E+03 0.362E+03 -.744E+02   -.954E+01 -.300E+02 -.636E+01
   0.395E+03 0.153E+02 0.336E+02   -.422E+03 -.344E+02 -.213E+02   0.269E+02 0.192E+02 -.123E+02
   -.227E+03 0.252E+03 0.154E+03   0.265E+03 -.261E+03 -.157E+03   -.374E+02 0.869E+01 0.311E+01
   0.456E+03 0.419E+02 -.123E+03   -.479E+03 -.453E+02 0.132E+03   0.224E+02 0.345E+01 -.866E+01
   -.336E+01 0.355E+03 -.152E+03   0.199E+02 -.369E+03 0.179E+03   -.165E+02 0.146E+02 -.265E+02
   0.679E+02 -.370E+03 0.322E+01   -.909E+02 0.380E+03 -.158E+02   0.231E+02 -.106E+02 0.126E+02
   -.427E+03 -.424E+02 0.120E+03   0.449E+03 0.454E+02 -.129E+03   -.218E+02 -.305E+01 0.901E+01
   0.247E+03 -.274E+03 -.160E+03   -.284E+03 0.283E+03 0.162E+03   0.372E+02 -.910E+01 -.280E+01
   -.371E+01 -.329E+03 0.143E+03   -.127E+02 0.344E+03 -.170E+03   0.164E+02 -.147E+02 0.267E+02
   -.399E+03 0.646E+02 -.171E+03   0.426E+03 -.500E+02 0.174E+03   -.276E+02 -.147E+02 -.271E+01
   -.389E+03 0.691E+02 -.211E+02   0.416E+03 -.495E+02 0.107E+02   -.278E+02 -.196E+02 0.104E+02
   0.378E+03 0.294E+03 -.556E+02   -.387E+03 -.324E+03 0.497E+02   0.912E+01 0.299E+02 0.594E+01
   0.146E+03 0.198E+03 -.460E+02   -.134E+03 -.217E+03 0.329E+02   -.129E+02 0.193E+02 0.131E+02
   0.823E+02 0.138E+03 0.187E+03   -.805E+02 -.138E+03 -.200E+03   -.189E+01 0.838E+00 0.129E+02
   0.838E+02 -.326E+03 -.255E+03   -.634E+02 0.347E+03 0.267E+03   -.205E+02 -.217E+02 -.123E+02
   -.844E+02 -.292E+03 -.400E+03   0.897E+02 0.306E+03 0.421E+03   -.523E+01 -.136E+02 -.207E+02
   0.195E+03 0.153E+03 -.298E+03   -.221E+03 -.139E+03 0.318E+03   0.263E+02 -.132E+02 -.202E+02
   -.124E+02 0.170E+03 0.328E+03   -.125E+02 -.177E+03 -.353E+03   0.248E+02 0.663E+01 0.244E+02
   0.837E+00 -.205E+03 0.393E+03   0.208E+01 0.202E+03 -.422E+03   -.296E+01 0.247E+01 0.301E+02
   0.112E+03 0.264E+03 -.337E+03   -.116E+03 -.261E+03 0.367E+03   0.358E+01 -.274E+01 -.297E+02
   -.864E+02 0.310E+03 0.236E+03   0.658E+02 -.331E+03 -.248E+03   0.206E+02 0.215E+02 0.120E+02
   0.183E+03 -.422E+02 -.395E+03   -.189E+03 0.516E+02 0.415E+03   0.549E+01 -.939E+01 -.199E+02
   -.180E+03 0.466E+02 0.381E+03   0.186E+03 -.560E+02 -.400E+03   -.575E+01 0.930E+01 0.195E+02
   -.220E+03 -.170E+03 0.310E+03   0.245E+03 0.156E+03 -.332E+03   -.252E+02 0.136E+02 0.220E+02
   0.407E+02 -.315E+03 -.239E+03   -.158E+02 0.323E+03 0.262E+03   -.249E+02 -.755E+01 -.230E+02
   0.918E+02 0.319E+03 0.400E+03   -.973E+02 -.333E+03 -.421E+03   0.552E+01 0.131E+02 0.208E+02
   0.232E+03 -.532E+02 0.301E+03   -.230E+03 0.779E+02 -.319E+03   -.155E+01 -.248E+02 0.181E+02
   -.150E+03 0.126E+02 -.292E+03   0.144E+03 -.352E+02 0.313E+03   0.578E+01 0.227E+02 -.203E+02
   0.170E+03 -.194E+02 0.300E+03   -.163E+03 0.417E+02 -.320E+03   -.659E+01 -.223E+02 0.207E+02
   0.121E+03 0.118E+03 0.354E+03   -.113E+03 -.111E+03 -.376E+03   -.815E+01 -.650E+01 0.218E+02
   -.131E+03 -.113E+03 -.368E+03   0.123E+03 0.107E+03 0.390E+03   0.845E+01 0.611E+01 -.219E+02
   -.361E+03 0.139E+03 -.182E+03   0.360E+03 -.165E+03 0.197E+03   0.105E+01 0.262E+02 -.156E+02
   0.302E+03 -.339E+03 -.140E+03   -.326E+03 0.361E+03 0.131E+03   0.238E+02 -.219E+02 0.848E+01
   0.179E+03 -.384E+03 0.477E+02   -.185E+03 0.404E+03 -.506E+02   0.614E+01 -.195E+02 0.297E+01
   0.936E+02 0.270E+03 -.479E+02   -.970E+02 -.286E+03 0.267E+02   0.337E+01 0.158E+02 0.212E+02
   -.221E+03 -.265E+02 -.185E+03   0.228E+03 0.265E+02 0.181E+03   -.710E+01 -.780E-01 0.404E+01
   0.195E+03 0.233E+03 -.632E+02   -.206E+03 -.237E+03 0.386E+02   0.114E+02 0.376E+01 0.247E+02
   0.322E+03 0.335E+03 0.933E+02   -.338E+03 -.348E+03 -.103E+03   0.168E+02 0.137E+02 0.935E+01
   -.325E+03 0.338E+02 -.962E+02   0.348E+03 -.343E+02 0.733E+02   -.233E+02 0.434E+00 0.230E+02
   -.423E+03 -.608E+02 0.204E+00   0.444E+03 0.695E+02 -.249E+02   -.216E+02 -.867E+01 0.249E+02
   0.127E+03 -.263E+03 -.109E+02   -.136E+03 0.271E+03 -.165E+02   0.935E+01 -.861E+01 0.276E+02
   0.352E+03 -.157E+01 0.447E+02   -.374E+03 -.358E+01 -.204E+02   0.221E+02 0.516E+01 -.244E+02
   -.727E+02 0.224E+03 0.397E+02   0.805E+02 -.231E+03 -.120E+02   -.788E+01 0.796E+01 -.279E+02
   0.274E+03 0.133E+02 0.210E+03   -.281E+03 -.132E+02 -.206E+03   0.731E+01 -.120E+00 -.406E+01
   0.327E+03 -.257E+02 0.833E+02   -.350E+03 0.261E+02 -.607E+02   0.236E+02 -.428E+00 -.227E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.352E+03 -.116E+03   -.238E+02 0.214E+02 -.810E+01
   -.171E+03 0.459E+03 -.203E+02   0.177E+03 -.479E+03 0.233E+02   -.590E+01 0.205E+02 -.298E+01
   -.166E+03 -.168E+03 0.882E+02   0.177E+03 0.171E+03 -.632E+02   -.108E+02 -.247E+01 -.251E+02
   -.311E+03 -.342E+03 -.106E+03   0.327E+03 0.356E+03 0.115E+03   -.165E+02 -.141E+02 -.939E+01
   -.165E+03 -.302E+03 0.829E+02   0.170E+03 0.316E+03 -.616E+02   -.548E+01 -.141E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.330E+01 0.358E+01 0.182E+01   0.000E+00 0.568E-13 0.104E-11   0.357E+01 -.383E+01 -.142E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46027      3.98328      8.28743         0.032328     -0.004682      0.029116
     -1.28003      2.62336     12.88055        -0.045059      0.016975      0.014581
      8.15959      9.12813      1.52425         0.094754     -0.026089     -0.001811
      3.01185      7.84988      7.92488        -0.008657     -0.019834      0.002573
      3.85203      3.92960      6.45839        -0.067681      0.048747     -0.003490
     -1.23369     10.43274     11.26909        -0.032452     -0.017015     -0.013197
      4.94057      9.08327      1.39821         0.018155     -0.031420     -0.006642
      8.11825      1.28881      3.14616        -0.008497     -0.006856      0.004389
      1.93847      2.66714     13.00111        -0.034349      0.064292      0.001733
     -3.66588     11.63690     13.02802        -0.028479      0.008736     -0.002404
      5.39117      8.94611     12.82067         0.017966     -0.005667     -0.002534
      1.48038      2.80640      1.57780        -0.002106      0.019251      0.015226
     10.55014      0.10505      1.36702         0.008611     -0.000134      0.004157
     -1.49896      5.21997      8.00325         0.031161     -0.000535      0.016189
      9.61882      3.91768      3.23765         0.016536      0.006640     -0.001240
      5.10168      1.13469      3.32039        -0.005095      0.005751      0.000628
      1.71026      5.13051     11.19403        -0.010432      0.013905     -0.002455
      8.39116      1.09310      6.23467         0.003488      0.004181      0.003691
     -1.53418     10.63971      8.16355        -0.006568     -0.003262     -0.024808
      5.16855      6.62888      3.19665        -0.000962     -0.012755     -0.000919
      1.77610     10.61743     11.08869         0.006645      0.003728     -0.009123
     -2.74861      7.82679     11.15515        -0.016723     -0.004719      0.007073
      8.37207      6.53289      6.40537        -0.003335      0.007945      0.003795
     -1.41207      5.07500     11.17122         0.036627     -0.093843      0.012007
      5.30329      1.30717      6.54113        -0.064006      0.047121     -0.033844
      5.27732      6.61996      6.43540        -0.110546     -0.031534     -0.059943
     -3.04050      7.89999      8.06688         0.000892     -0.044697      0.046552
      3.65383      3.88760      3.29427         0.024837      0.121184      0.079783
      3.22697      7.87238     11.08968         0.015737     -0.158787     -0.074461
      9.92243      3.84760      6.32023         0.071821      0.094970     -0.056437
     -4.05525     11.83692      1.70245        -0.016237     -0.041793      0.018612
      1.57514      5.16504      7.93781         0.166348      0.024611      0.172924
      1.55200     10.45839      7.86478         0.034599     -0.042575      0.008882
     -5.11399      8.97906     12.99206         0.000745      0.004052      0.063340
      8.30409      6.66669      3.22152        -0.091235      0.100882     -0.000192
     10.93226     -0.08347     12.69593         0.033096      0.046957      0.061057
     11.98958      2.76707      1.40681        -0.007694      0.006532     -0.070726
     11.91152      1.26087      1.50908         0.008733     -0.017931      0.012215
     -1.35670      8.80239     11.16001         0.019800      0.008668      0.001076
      0.01986      5.39666     11.56582        -0.000746      0.013662      0.015617
     -1.95193      6.86310      7.71127        -0.001641      0.027756     -0.009518
      2.12938      6.55067      7.46550        -0.012468     -0.000725     -0.015861
      6.77314      1.53064      6.84400         0.052828      0.007091      0.010913
      5.15754     10.64152     12.38051         0.003978     -0.001766     -0.009048
      6.59667      9.18515      1.54173        -0.102666      0.004749     -0.000801
     -5.03122     10.48544     12.88173        -0.005544      0.000397     -0.014554
      8.24800      2.91762      3.28859        -0.012451      0.003269      0.005044
      4.72152      5.23735      6.90893         0.034575      0.060694      0.012820
      4.48682      2.72167      2.84755         0.040150     -0.068281     -0.023369
      2.38848      9.02731     11.55228        -0.056188      0.094293      0.033224
      0.08985     10.25057      7.53745        -0.044363     -0.004529     -0.022509
      8.78257      4.85097      6.71378        -0.002212     -0.018232      0.023383
      0.28232      2.55250     12.86761         0.057631     -0.010695      0.002818
      1.72196      1.11449      2.02153        -0.007540      0.008944      0.007403
      6.86071      6.36698      2.85186         0.045908     -0.003473     -0.002529
     10.98139      3.50377      2.24862        -0.020824      0.007827      0.032378
     -2.30579     10.95043     12.32717         0.030566     -0.016681     -0.018088
     -1.86853      3.75820     11.86180         0.015039      0.044334     -0.024270
     11.14364      4.11544      7.19172        -0.068164     -0.027479     -0.045908
      4.45992      7.69813      7.19829         0.011862     -0.007314     -0.005165
      4.70576      0.16003      7.31152         0.000701     -0.027034      0.023049
      4.67219      7.99640     11.50650         0.022697      0.005176      0.001189
      4.47720      7.93055      2.40666        -0.003386      0.019409     -0.012315
      3.82959      0.02362      2.86960        -0.003423     -0.001690     -0.000750
     -4.28004      7.63436      7.21213        -0.015612     -0.009113     -0.020032
      2.38557      3.81600     11.97815        -0.002299     -0.018269      0.011139
      2.20872      3.77208      2.87621        -0.060385     -0.017825     -0.029359
      3.05080     11.72917     11.52642        -0.021481     -0.008626     -0.019247
      8.75508      7.99269      2.54551        -0.015527     -0.011210      0.006064
      2.16724     11.61763      7.12341        -0.001020      0.019711     -0.014972
      2.40338      4.08754      7.18649         0.026290     -0.021501     -0.020564
     -4.10840      8.23155     12.15825         0.012449     -0.009711     -0.020055
      9.19050      0.78638      2.08246        -0.003102      0.006178     -0.002704
     -0.21446      3.22358      1.67837         0.031580     -0.000429      0.010272
      0.24825     10.87101     11.72233         0.020599      0.003925      0.019705
     -2.36207      6.16071     11.60050        -0.033297      0.043379      0.017100
      0.16655      5.04644      7.44931        -0.168057     -0.006635     -0.049918
      2.30439      9.15761      7.33572        -0.030045      0.041801     -0.019241
      4.54559      2.61417      7.04469         0.059660     -0.104562      0.020508
      7.08583      8.52888     12.73008        -0.015504     -0.002745     -0.007461
      4.33599     10.47700      1.84007        -0.012010      0.027856      0.015967
      2.55148      1.27448     12.56860         0.029806     -0.059202     -0.018320
      9.22668      5.57333      2.75166         0.044382     -0.076853     -0.037682
      6.69547      6.74461      6.89478         0.092968      0.010731      0.029388
      6.62983      0.87565      2.68686         0.003869      0.006449     -0.009082
     -2.53318      9.28246      7.71165         0.024966      0.040958     -0.011352
      2.62522      6.56387     11.52025         0.022476      0.055500      0.002828
      4.27002      5.18663      2.85725        -0.013206     -0.037336     -0.002362
     11.69679      1.24916     12.41571        -0.011055     -0.047172     -0.006440
     -4.82490     10.50676      1.98922        -0.000141      0.021802      0.010046
      9.42215      2.45439      6.62498        -0.021595     -0.049150      0.001561
     11.71299      3.05826     14.39334         0.018636     -0.021572      0.026035
     -1.52871     11.04392      9.79196         0.012435     -0.008873      0.019667
     -1.49896      4.79793      9.67426         0.002461      0.016146      0.006071
      3.23619      7.86341      9.49763        -0.004268      0.004138      0.067052
      5.00817      1.19617      5.07129         0.010158      0.008479      0.031280
      4.70988      8.58931     14.33406         0.000545      0.007377      0.008824
     -3.47681     11.80989      0.31376        -0.006185     -0.000756      0.005574
     10.29945      4.07237      4.86816        -0.024793      0.010861      0.085404
      5.05642      6.78572      4.96724         0.007796     -0.009854      0.055233
     -3.43163      7.75543      9.52785         0.015408      0.002730     -0.057697
      1.77297      5.00340      9.41129        -0.022513      0.018827     -0.115323
      3.63174      3.91045      4.88525         0.005905     -0.003018     -0.060809
     10.34849     -0.06130     14.08553         0.023408     -0.005944     -0.066045
     -4.83658      8.69820      0.01058        -0.020306      0.020100     -0.014139
      8.39395      0.64950      4.61524        -0.007898     -0.003538     -0.010789
      1.84420     10.53769      9.33566        -0.014971     -0.002234     -0.010752
      2.16126      3.17216      0.06470        -0.002661     -0.004887      0.006381
      8.43320      6.90597      4.72185         0.005050     -0.026635     -0.010284
 -----------------------------------------------------------------------------------
    total drift:                                0.277442     -0.249824      0.399850


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65741570 eV

  energy  without entropy=    -1006.65741570  energy(sigma->0) =    -1006.65741570
 


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


    POTLOK:  cpu time      2.4253: real time      2.4311


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


 stress matrix after NEB project (eV)
      0.77073     -0.30172      0.13862
     -0.30012      0.26730      0.29927
      0.13858      0.29715     -0.75792
  FORCES: max atom, RMS     0.241206    0.064994
  FORCE total and by dimension    0.678557    0.172924
  Stress total and by dimension    1.279580    0.770734


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


    WAVPRE:  cpu time     11.6902: real time     11.8575
    FEWALD:  cpu time      0.0018: real time      0.0020
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      46123.24 KBytes
  max/ min on nodes  :       1729.27       1040.02

    ORTHCH:  cpu time      0.1612: real time      0.1616
    POTLOK:  cpu time      2.3248: real time      2.3313
    EDDIAG:  cpu time      0.4794: real time      0.4806
     LOOP+:  cpu time     52.0328: real time     52.3099


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




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


    TRIAL :  cpu time      2.5003: real time      2.5071
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.5095: real time      2.5164

 eigenvalue-minimisations  :  2570
 total energy-change (2. order) : 0.9944610E-01  (-0.6292723E+00)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2837739 magnetization      -0.0128143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.07316301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75967081
  PAW double counting   =     84587.35200741   -92021.04836961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.37935591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.55796951 eV

  energy without entropy =    -1006.55796951  energy(sigma->0) =    -1006.55796951


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




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


    TRIAL :  cpu time      3.6888: real time      3.6985
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.6896: real time      3.6998

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.7109745E-01  (-0.7109741E-01)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2837739 magnetization      -0.0128143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.07316301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75967081
  PAW double counting   =     84587.35200741   -92021.04836961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.45045337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.62906697 eV

  energy without entropy =    -1006.62906697  energy(sigma->0) =    -1006.62906697


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




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


    TRIAL :  cpu time      3.3511: real time      3.3604
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3521: real time      3.3617

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.1591374E-02  (-0.1591373E-02)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2837739 magnetization      -0.0128143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.07316301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75967081
  PAW double counting   =     84587.35200741   -92021.04836961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.45204474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.63065834 eV

  energy without entropy =    -1006.63065834  energy(sigma->0) =    -1006.63065834


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




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


    TRIAL :  cpu time      3.5104: real time      3.5198
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5117: real time      3.5211

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.1423930E-03  (-0.1423938E-03)
 number of electron     770.9999953 magnetization       1.0000000
 augmentation part      164.2837739 magnetization      -0.0128143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.07316301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75967081
  PAW double counting   =     84587.35200741   -92021.04836961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.45218714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.63080073 eV

  energy without entropy =    -1006.63080073  energy(sigma->0) =    -1006.63080073


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




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


    TRIAL :  cpu time      3.1921: real time      3.2001
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      3.3444: real time      3.3531

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.1623988E-04  (-0.1624045E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2788115 magnetization      -0.0137951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.07316301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75967081
  PAW double counting   =     84587.35200741   -92021.04836961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.45220338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.63081697 eV

  energy without entropy =    -1006.63081697  energy(sigma->0) =    -1006.63081697


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




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


    POTLOK:  cpu time      0.4451: real time      0.4461
    SETDIJ:  cpu time      1.7779: real time      1.7821
    TRIAL :  cpu time      1.9220: real time      1.9269
    CORREC:  cpu time      2.7065: real time      2.7131
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.0028: real time      7.0200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3033361E-01  ( 0.1877645E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2787837 magnetization      -0.0137959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.19092216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98611646
  PAW double counting   =     84568.81956499   -92002.06944359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.97703988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60048336 eV

  energy without entropy =    -1006.60048336  energy(sigma->0) =    -1006.60048336


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




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


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.7815: real time      1.7857
    TRIAL :  cpu time      1.8895: real time      1.8944
    CORREC:  cpu time      2.7697: real time      2.7763
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.0632: real time      7.0805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9223018E-05  ( 0.1877416E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2787586 magnetization      -0.0137967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.18493307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98585672
  PAW double counting   =     84568.81501546   -92002.06231342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.98535908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60049259 eV

  energy without entropy =    -1006.60049259  energy(sigma->0) =    -1006.60049259


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




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


    POTLOK:  cpu time      0.4883: real time      0.4895
    SETDIJ:  cpu time      1.9073: real time      1.9118
    TRIAL :  cpu time      2.0577: real time      2.0629
    CORREC:  cpu time      2.6922: real time      2.6986
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.2971: real time      7.3153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8604999E-05  ( 0.1910366E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2787359 magnetization      -0.0137974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.17955125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98562199
  PAW double counting   =     84568.81104888   -92002.05603703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.99282460
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60050119 eV

  energy without entropy =    -1006.60050119  energy(sigma->0) =    -1006.60050119


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




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


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.8943: real time      1.9014
    TRIAL :  cpu time      1.8582: real time      1.8637
    CORREC:  cpu time      2.7471: real time      2.7541
    CHARGE:  cpu time      0.1952: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time      7.1313: real time      7.1545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8068411E-05  ( 0.1976098E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2787153 magnetization      -0.0137980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.17470675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98540937
  PAW double counting   =     84568.80759946   -92002.05051709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.99953505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60050926 eV

  energy without entropy =    -1006.60050926  energy(sigma->0) =    -1006.60050926


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




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


    POTLOK:  cpu time      0.4927: real time      0.4942
    SETDIJ:  cpu time      1.8447: real time      1.8495
    TRIAL :  cpu time      1.9030: real time      1.9082
    CORREC:  cpu time      2.7851: real time      2.7917
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.1767: real time      7.1954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7603929E-05  ( 0.2090027E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2786966 magnetization      -0.0137985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.17033838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98521631
  PAW double counting   =     84568.80461018   -92002.04566916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.00557662
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60051686 eV

  energy without entropy =    -1006.60051686  energy(sigma->0) =    -1006.60051686


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




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


    POTLOK:  cpu time      0.4350: real time      0.4361
    SETDIJ:  cpu time      1.9079: real time      1.9124
    TRIAL :  cpu time      2.0658: real time      2.0709
    CORREC:  cpu time      2.6833: real time      2.6896
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.2431: real time      7.2606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7199866E-05  ( 0.2258351E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2786796 magnetization      -0.0137990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.16639243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98504058
  PAW double counting   =     84568.80203212   -92002.04142031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.01102483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60052406 eV

  energy without entropy =    -1006.60052406  energy(sigma->0) =    -1006.60052406


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




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


    POTLOK:  cpu time      0.4365: real time      0.4376
    SETDIJ:  cpu time      1.9101: real time      1.9147
    TRIAL :  cpu time      1.9580: real time      1.9629
    CORREC:  cpu time      2.7773: real time      2.7839
    CHARGE:  cpu time      0.1829: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time      7.2660: real time      7.2835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6852119E-05  ( 0.2499349E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2786640 magnetization      -0.0137994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.16282140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98488020
  PAW double counting   =     84568.79982139   -92002.03770558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.01594634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60053092 eV

  energy without entropy =    -1006.60053092  energy(sigma->0) =    -1006.60053092


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




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


    POTLOK:  cpu time      0.4558: real time      0.4569
    SETDIJ:  cpu time      1.8589: real time      1.8633
    TRIAL :  cpu time      1.8116: real time      1.8162
    CORREC:  cpu time      2.6785: real time      2.6848
    CHARGE:  cpu time      0.1788: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time      6.9846: real time      7.0020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6554372E-05  ( 0.2882863E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2786496 magnetization      -0.0137997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.15958332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98473341
  PAW double counting   =     84568.79793961   -92002.03446807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.02039991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60053747 eV

  energy without entropy =    -1006.60053747  energy(sigma->0) =    -1006.60053747


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




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


    POTLOK:  cpu time      0.5087: real time      0.5099
    SETDIJ:  cpu time      1.8841: real time      1.8886
    TRIAL :  cpu time      1.8124: real time      1.8170
    CORREC:  cpu time      2.7410: real time      2.7476
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.1018: real time      7.1190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6300645E-05  ( 0.3445438E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2786365 magnetization      -0.0138000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.15664116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98459867
  PAW double counting   =     84568.79635309   -92002.03165777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.02443742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60054377 eV

  energy without entropy =    -1006.60054377  energy(sigma->0) =    -1006.60054377


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




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


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      1.8146: real time      1.8189
    TRIAL :  cpu time      1.8130: real time      1.8176
    CORREC:  cpu time      2.7346: real time      2.7411
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      6.9789: real time      6.9959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6086382E-05  ( 0.4141425E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2786244 magnetization      -0.0138003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.15396205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98447461
  PAW double counting   =     84568.79503251   -92002.02923098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.02810476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60054986 eV

  energy without entropy =    -1006.60054986  energy(sigma->0) =    -1006.60054986


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




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


    POTLOK:  cpu time      0.4420: real time      0.4430
    SETDIJ:  cpu time      1.8558: real time      1.8602
    TRIAL :  cpu time      1.8188: real time      1.8234
    CORREC:  cpu time      2.6758: real time      2.6821
    CHARGE:  cpu time      0.1885: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time      6.9819: real time      6.9990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5839305E-05  ( 0.4921770E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2786132 magnetization      -0.0138005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.15152128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98436041
  PAW double counting   =     84568.79393519   -92002.02713225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.03143858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60055570 eV

  energy without entropy =    -1006.60055570  energy(sigma->0) =    -1006.60055570


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




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


    POTLOK:  cpu time      0.4391: real time      0.4401
    SETDIJ:  cpu time      1.8481: real time      1.8525
    TRIAL :  cpu time      1.8154: real time      1.8200
    CORREC:  cpu time      2.6566: real time      2.6630
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      6.9107: real time      6.9275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5552443E-05  ( 0.6126670E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2786030 magnetization      -0.0138007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.14929698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98425544
  PAW double counting   =     84568.79302094   -92002.02531011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.03447134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60056125 eV

  energy without entropy =    -1006.60056125  energy(sigma->0) =    -1006.60056125


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




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


    POTLOK:  cpu time      0.4389: real time      0.4399
    SETDIJ:  cpu time      1.9047: real time      1.9092
    TRIAL :  cpu time      1.8916: real time      1.8965
    CORREC:  cpu time      2.7400: real time      2.7465
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.1262: real time      7.1438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5285154E-05  ( 0.8102445E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2785936 magnetization      -0.0138009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.14726580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98415874
  PAW double counting   =     84568.79226491   -92002.02372960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.03723559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60056653 eV

  energy without entropy =    -1006.60056653  energy(sigma->0) =    -1006.60056653


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




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


    POTLOK:  cpu time      0.4392: real time      0.4403
    SETDIJ:  cpu time      1.8276: real time      1.8319
    TRIAL :  cpu time      1.8941: real time      1.8989
    CORREC:  cpu time      2.7053: real time      2.7117
    CHARGE:  cpu time      0.1832: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time      7.0500: real time      7.0676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5036709E-05  ( 0.1219336E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2785848 magnetization      -0.0138010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.14540708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98406946
  PAW double counting   =     84568.79164858   -92002.02236383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.03975952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60057157 eV

  energy without entropy =    -1006.60057157  energy(sigma->0) =    -1006.60057157


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




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


    POTLOK:  cpu time      0.4459: real time      0.4470
    SETDIJ:  cpu time      1.8321: real time      1.8364
    TRIAL :  cpu time      1.8080: real time      1.8126
    CORREC:  cpu time      2.7340: real time      2.7405
    CHARGE:  cpu time      0.1646: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time      6.9857: real time      7.0029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4805013E-05  ( 0.2620211E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2785768 magnetization      -0.0138011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.14370371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98398689
  PAW double counting   =     84568.79115919   -92002.02119223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.04206733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60057638 eV

  energy without entropy =    -1006.60057638  energy(sigma->0) =    -1006.60057638


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




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


    POTLOK:  cpu time      0.4995: real time      0.5007
    SETDIJ:  cpu time      1.8455: real time      1.8499
    TRIAL :  cpu time      1.8749: real time      1.8796
    CORREC:  cpu time     12.7690: real time     12.8003
    CHARGE:  cpu time      0.1768: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time     17.1666: real time     17.2090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4589470E-05  (-0.4318738E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2785283 magnetization      -0.0138016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.14214167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98391045
  PAW double counting   =     84568.79078014   -92002.02019114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.04417956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60058097 eV

  energy without entropy =    -1006.60058097  energy(sigma->0) =    -1006.60058097


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




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


    POTLOK:  cpu time      0.5270: real time      0.5283
    SETDIJ:  cpu time      1.9068: real time      1.9113
    TRIAL :  cpu time      1.8078: real time      1.8124
    CORREC:  cpu time     12.8444: real time     12.8759
    CHARGE:  cpu time      0.1658: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time     17.2531: real time     17.2954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2851892E-04  (-0.4607105E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2784470 magnetization      -0.0138023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.13280810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98344928
  PAW double counting   =     84568.78894257   -92002.01466202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.05677202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60060948 eV

  energy without entropy =    -1006.60060948  energy(sigma->0) =    -1006.60060948


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




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


    POTLOK:  cpu time      0.4416: real time      0.4426
    SETDIJ:  cpu time      1.8244: real time      1.8287
    TRIAL :  cpu time      1.8096: real time      1.8143
    CORREC:  cpu time     12.8449: real time     12.8841
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time     17.0715: real time     17.1214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4949028E-04  (-0.4901964E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2783118 magnetization      -0.0138032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.11728795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98267361
  PAW double counting   =     84568.78674398   -92002.00638781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.07764163
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60065897 eV

  energy without entropy =    -1006.60065897  energy(sigma->0) =    -1006.60065897


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




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


    POTLOK:  cpu time      0.4434: real time      0.4444
    SETDIJ:  cpu time      1.8369: real time      1.8412
    TRIAL :  cpu time      1.8191: real time      1.8236
    CORREC:  cpu time     12.7033: real time     12.7344
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     16.9540: real time     16.9956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8560992E-04  (-0.5244863E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2780896 magnetization      -0.0138040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.09166237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98137584
  PAW double counting   =     84568.78482206   -92001.99455787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.11196306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60074458 eV

  energy without entropy =    -1006.60074458  energy(sigma->0) =    -1006.60074458


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




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


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.8688: real time      1.8732
    TRIAL :  cpu time      1.9558: real time      1.9607
    CORREC:  cpu time     12.8516: real time     12.8843
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time     17.2721: real time     17.3158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1473422E-03  (-0.5717661E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2777318 magnetization      -0.0138044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64621.04990927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97922462
  PAW double counting   =     84568.78532784   -92001.97917826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.16759768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60089193 eV

  energy without entropy =    -1006.60089193  energy(sigma->0) =    -1006.60089193


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




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


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.8405: real time      1.8449
    TRIAL :  cpu time      1.8227: real time      1.8272
    CORREC:  cpu time     12.7883: real time     12.8196
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time     17.0594: real time     17.1015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2515675E-03  (-0.6127797E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2771793 magnetization      -0.0138023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.98335066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97571237
  PAW double counting   =     84568.79411578   -92001.96325537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.25560642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60114349 eV

  energy without entropy =    -1006.60114349  energy(sigma->0) =    -1006.60114349


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




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


    POTLOK:  cpu time      0.5253: real time      0.5266
    SETDIJ:  cpu time      1.8838: real time      1.8883
    TRIAL :  cpu time      1.8392: real time      1.8438
    CORREC:  cpu time     12.7811: real time     12.8124
    CHARGE:  cpu time      0.1640: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time     17.1945: real time     17.2368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4223329E-03  (-0.6598387E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2763779 magnetization      -0.0137959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.88165843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97015059
  PAW double counting   =     84568.82624891   -92001.95911328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.38843442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60156583 eV

  energy without entropy =    -1006.60156583  energy(sigma->0) =    -1006.60156583


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




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


    POTLOK:  cpu time      0.5286: real time      0.5299
    SETDIJ:  cpu time      1.8273: real time      1.8316
    TRIAL :  cpu time      1.8651: real time      1.8698
    CORREC:  cpu time     12.7677: real time     12.7989
    CHARGE:  cpu time      0.1844: real time      0.1849
    --------------------------------------------
      LOOP:  cpu time     17.1741: real time     17.2165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6918420E-03  (-0.7181229E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2753274 magnetization      -0.0137774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.73671606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96174340
  PAW double counting   =     84568.91643367   -92002.00128812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.57367136
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60225767 eV

  energy without entropy =    -1006.60225767  energy(sigma->0) =    -1006.60225767


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




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


    POTLOK:  cpu time      0.4810: real time      0.4821
    SETDIJ:  cpu time      1.8283: real time      1.8326
    TRIAL :  cpu time      1.8196: real time      1.8241
    CORREC:  cpu time     12.8041: real time     12.8354
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time     17.0985: real time     17.1402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093416E-02  (-0.6729667E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2741849 magnetization      -0.0137355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.55412120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.94992785
  PAW double counting   =     84569.14259231   -92002.17561932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.79737153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60335108 eV

  energy without entropy =    -1006.60335108  energy(sigma->0) =    -1006.60335108


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




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


    POTLOK:  cpu time      0.4453: real time      0.4463
    SETDIJ:  cpu time      1.8278: real time      1.8321
    TRIAL :  cpu time      1.8104: real time      1.8150
    CORREC:  cpu time     12.9592: real time     12.9924
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time     17.1946: real time     17.2383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1648404E-02  (-0.5733995E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2732207 magnetization      -0.0136552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.37028926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.93496162
  PAW double counting   =     84569.65310437   -92002.65573290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.99828413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60499949 eV

  energy without entropy =    -1006.60499949  energy(sigma->0) =    -1006.60499949


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




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


    POTLOK:  cpu time      0.4476: real time      0.4486
    SETDIJ:  cpu time      1.8682: real time      1.8726
    TRIAL :  cpu time      1.8257: real time      1.8302
    CORREC:  cpu time     12.6935: real time     12.7245
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time     16.9867: real time     17.0283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2286132E-02  (-0.3556261E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2720921 magnetization      -0.0135016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.24263145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91763985
  PAW double counting   =     84570.65262085   -92003.68300581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.08314987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60728562 eV

  energy without entropy =    -1006.60728562  energy(sigma->0) =    -1006.60728562


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




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


    POTLOK:  cpu time      0.4471: real time      0.4482
    SETDIJ:  cpu time      1.8636: real time      1.8680
    TRIAL :  cpu time      1.9761: real time      1.9811
    CORREC:  cpu time     12.8503: real time     12.8819
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time     17.2896: real time     17.3321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2726078E-02  (-0.6417446E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2706849 magnetization      -0.0132257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64620.09380391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89403154
  PAW double counting   =     84572.19668915   -92005.28064671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.15752259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61001170 eV

  energy without entropy =    -1006.61001170  energy(sigma->0) =    -1006.61001170


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




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


    POTLOK:  cpu time      0.4471: real time      0.4482
    SETDIJ:  cpu time      1.8507: real time      1.8551
    TRIAL :  cpu time      1.8389: real time      1.8435
    CORREC:  cpu time      3.2882: real time      3.2963
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.5838: real time      7.6027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2183218E-02  (-0.1037483E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2700981 magnetization      -0.0130826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.84807857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86308975
  PAW double counting   =     84574.10418206   -92007.22004728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.34258169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61219492 eV

  energy without entropy =    -1006.61219492  energy(sigma->0) =    -1006.61219492


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




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


    POTLOK:  cpu time      0.4704: real time      0.4715
    SETDIJ:  cpu time      1.8425: real time      1.8469
    TRIAL :  cpu time      1.8081: real time      1.8127
    CORREC:  cpu time      3.1784: real time      3.1862
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.4613: real time      7.4799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1031059E-02  (-0.5111041E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2699886 magnetization      -0.0129793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.74835772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84780557
  PAW double counting   =     84575.18426091   -92008.32956611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.39860944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61322598 eV

  energy without entropy =    -1006.61322598  energy(sigma->0) =    -1006.61322598


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




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


    POTLOK:  cpu time      0.5190: real time      0.5205
    SETDIJ:  cpu time      1.9063: real time      1.9108
    TRIAL :  cpu time      1.8469: real time      1.8515
    CORREC:  cpu time      3.1491: real time      3.1569
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.5797: real time      7.5990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5085032E-03  (-0.2950630E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2700878 magnetization      -0.0129164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.72961112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83876114
  PAW double counting   =     84576.06348966   -92009.25283694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.36477803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61373448 eV

  energy without entropy =    -1006.61373448  energy(sigma->0) =    -1006.61373448


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




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


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.8360: real time      1.8404
    TRIAL :  cpu time      1.8197: real time      1.8243
    CORREC:  cpu time      3.1773: real time      3.1851
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.4471: real time      7.4653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2948596E-03  (-0.2150146E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2700475 magnetization      -0.0128692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.73740480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83431942
  PAW double counting   =     84576.60329825   -92009.82286441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.32261862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61402934 eV

  energy without entropy =    -1006.61402934  energy(sigma->0) =    -1006.61402934


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




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


    POTLOK:  cpu time      0.4502: real time      0.4512
    SETDIJ:  cpu time      1.8660: real time      1.8704
    TRIAL :  cpu time      1.9214: real time      1.9262
    CORREC:  cpu time      3.3137: real time      3.3218
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.7107: real time      7.7300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2149716E-03  (-0.2629691E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2702307 magnetization      -0.0128120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.70721753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82987906
  PAW double counting   =     84576.92195975   -92010.13794915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.35215725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61424431 eV

  energy without entropy =    -1006.61424431  energy(sigma->0) =    -1006.61424431


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




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


    POTLOK:  cpu time      0.4680: real time      0.4691
    SETDIJ:  cpu time      1.8733: real time      1.8778
    TRIAL :  cpu time      1.8141: real time      1.8187
    CORREC:  cpu time      3.1655: real time      3.1733
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.4819: real time      7.5004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2635471E-03  (-0.2169182E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2708102 magnetization      -0.0127650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.69546593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82630310
  PAW double counting   =     84577.24721301   -92010.46167473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.36212411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61450786 eV

  energy without entropy =    -1006.61450786  energy(sigma->0) =    -1006.61450786


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




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


    POTLOK:  cpu time      0.5162: real time      0.5175
    SETDIJ:  cpu time      1.8753: real time      1.8812
    TRIAL :  cpu time      1.8143: real time      1.8194
    CORREC:  cpu time      3.2307: real time      3.2387
    CHARGE:  cpu time      0.1884: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time      7.6261: real time      7.6469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169448E-03  (-0.1632747E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2714080 magnetization      -0.0127376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.75413362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82683324
  PAW double counting   =     84577.48011646   -92010.72021036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.27857133
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61472480 eV

  energy without entropy =    -1006.61472480  energy(sigma->0) =    -1006.61472480


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




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


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8145: real time      1.8188
    TRIAL :  cpu time      1.8142: real time      1.8188
    CORREC:  cpu time      3.2371: real time      3.2450
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.4750: real time      7.4939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1638445E-03  (-0.2149343E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2721351 magnetization      -0.0126907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.81539248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82860221
  PAW double counting   =     84577.53119678   -92010.79475130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.19578466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61488865 eV

  energy without entropy =    -1006.61488865  energy(sigma->0) =    -1006.61488865


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




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


    POTLOK:  cpu time      0.4488: real time      0.4499
    SETDIJ:  cpu time      1.8343: real time      1.8386
    TRIAL :  cpu time      1.8839: real time      1.8886
    CORREC:  cpu time      3.2560: real time      3.2640
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.5814: real time      7.5999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2199935E-03  (-0.2150470E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2729104 magnetization      -0.0126513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.85473125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83081960
  PAW double counting   =     84577.34794154   -92010.62119971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.14917963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61510864 eV

  energy without entropy =    -1006.61510864  energy(sigma->0) =    -1006.61510864


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




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


    POTLOK:  cpu time      0.4617: real time      0.4628
    SETDIJ:  cpu time      1.9251: real time      1.9297
    TRIAL :  cpu time      1.8114: real time      1.8160
    CORREC:  cpu time      3.2002: real time      3.2080
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.5736: real time      7.5921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2133121E-03  (-0.1804038E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2738001 magnetization      -0.0126366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.87959434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83311112
  PAW double counting   =     84577.03488983   -92010.31763811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.11733126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61532195 eV

  energy without entropy =    -1006.61532195  energy(sigma->0) =    -1006.61532195


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




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


    POTLOK:  cpu time      0.5273: real time      0.5286
    SETDIJ:  cpu time      1.9730: real time      1.9777
    TRIAL :  cpu time      1.8148: real time      1.8194
    CORREC:  cpu time      3.1916: real time      3.1994
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.6587: real time      7.6775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761920E-03  (-0.1340902E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2745169 magnetization      -0.0126319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.91645997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83564421
  PAW double counting   =     84576.70931637   -92010.01951786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.05572171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61549814 eV

  energy without entropy =    -1006.61549814  energy(sigma->0) =    -1006.61549814


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




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


    POTLOK:  cpu time      0.4505: real time      0.4515
    SETDIJ:  cpu time      1.8393: real time      1.8437
    TRIAL :  cpu time      1.8422: real time      1.8468
    CORREC:  cpu time      3.1606: real time      3.1689
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.4441: real time      7.4630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333009E-03  (-0.1054876E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2749343 magnetization      -0.0126244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.92606510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83678272
  PAW double counting   =     84576.43789689   -92009.77534994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.02013683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61563145 eV

  energy without entropy =    -1006.61563145  energy(sigma->0) =    -1006.61563145


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




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


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.8640: real time      1.8684
    TRIAL :  cpu time      1.9426: real time      1.9474
    CORREC:  cpu time      3.2363: real time      3.2442
    CHARGE:  cpu time      0.1799: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      7.6765: real time      7.6954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051663E-03  (-0.1084075E-03)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2753171 magnetization      -0.0126011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.88717186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83561804
  PAW double counting   =     84576.20679232   -92009.55485789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.04735802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61573661 eV

  energy without entropy =    -1006.61573661  energy(sigma->0) =    -1006.61573661


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




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


    POTLOK:  cpu time      0.4501: real time      0.4511
    SETDIJ:  cpu time      1.8251: real time      1.8294
    TRIAL :  cpu time      1.8082: real time      1.8128
    CORREC:  cpu time      3.1833: real time      3.1911
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.4328: real time      7.4509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1079962E-03  (-0.9106487E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2758180 magnetization      -0.0125657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.81877842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83285573
  PAW double counting   =     84575.98338460   -92009.34019259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.10435473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61584461 eV

  energy without entropy =    -1006.61584461  energy(sigma->0) =    -1006.61584461


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




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


    POTLOK:  cpu time      0.5359: real time      0.5376
    SETDIJ:  cpu time      1.8426: real time      1.8511
    TRIAL :  cpu time      1.8145: real time      1.8192
    CORREC:  cpu time      3.1633: real time      3.1733
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5082: real time      7.5335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9042179E-04  (-0.6533749E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2762178 magnetization      -0.0125576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.77575054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83044122
  PAW double counting   =     84575.88508845   -92009.26752449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.11943048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61593503 eV

  energy without entropy =    -1006.61593503  energy(sigma->0) =    -1006.61593503


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




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


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.8413: real time      1.8457
    TRIAL :  cpu time      1.8416: real time      1.8462
    CORREC:  cpu time      3.1612: real time      3.1689
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.4461: real time      7.4645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6171122E-04  (-0.5779422E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2765722 magnetization      -0.0125549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.72704566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82745547
  PAW double counting   =     84575.89018828   -92009.29256364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.14527200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61599674 eV

  energy without entropy =    -1006.61599674  energy(sigma->0) =    -1006.61599674


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




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


    POTLOK:  cpu time      0.4520: real time      0.4530
    SETDIJ:  cpu time      1.8256: real time      1.8299
    TRIAL :  cpu time      1.9317: real time      1.9364
    CORREC:  cpu time      3.2404: real time      3.2484
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.6062: real time      7.6248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5494825E-04  (-0.3747729E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2770385 magnetization      -0.0125655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.65075943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82299662
  PAW double counting   =     84575.93410698   -92009.34751895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.20611771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61605169 eV

  energy without entropy =    -1006.61605169  energy(sigma->0) =    -1006.61605169


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




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


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      1.8405: real time      1.8448
    TRIAL :  cpu time      1.8119: real time      1.8164
    CORREC:  cpu time      3.1741: real time      3.1819
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.4465: real time      7.4650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3750387E-04  (-0.2251606E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2774188 magnetization      -0.0125784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.63264588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82114176
  PAW double counting   =     84576.03531924   -92009.47136309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.19978203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61608919 eV

  energy without entropy =    -1006.61608919  energy(sigma->0) =    -1006.61608919


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




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


    POTLOK:  cpu time      0.5218: real time      0.5230
    SETDIJ:  cpu time      1.9157: real time      1.9202
    TRIAL :  cpu time      1.8119: real time      1.8165
    CORREC:  cpu time      3.3194: real time      3.3275
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.7246: real time      8.1044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2258738E-04  (-0.3003683E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2779633 magnetization      -0.0126071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.63435120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82050613
  PAW double counting   =     84576.12747830   -92009.57931562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.18167020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61611178 eV

  energy without entropy =    -1006.61611178  energy(sigma->0) =    -1006.61611178


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




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


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      1.8274: real time      1.8317
    TRIAL :  cpu time      1.8646: real time      1.8693
    CORREC:  cpu time      3.1731: real time      3.1809
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.4670: real time      7.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2994262E-04  (-0.3391385E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2786463 magnetization      -0.0126526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.63450453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81957195
  PAW double counting   =     84576.26912348   -92009.73743684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.16413659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61614172 eV

  energy without entropy =    -1006.61614172  energy(sigma->0) =    -1006.61614172


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




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


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.8275: real time      1.8319
    TRIAL :  cpu time      2.0197: real time      2.0247
    CORREC:  cpu time      3.1786: real time      3.1865
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.6320: real time      7.6507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3362865E-04  (-0.1599203E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2790477 magnetization      -0.0126823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.64510962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81895185
  PAW double counting   =     84576.45284233   -92009.94045118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.13364954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61617535 eV

  energy without entropy =    -1006.61617535  energy(sigma->0) =    -1006.61617535


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




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


    POTLOK:  cpu time      0.4515: real time      0.4526
    SETDIJ:  cpu time      1.8389: real time      1.8433
    TRIAL :  cpu time      1.9034: real time      1.9085
    CORREC:  cpu time      3.1859: real time      3.1937
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.5407: real time      7.5596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1596363E-04  (-0.1161093E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2792779 magnetization      -0.0127057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.66981118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81949511
  PAW double counting   =     84576.56483450   -92010.06733673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.09461383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61619132 eV

  energy without entropy =    -1006.61619132  energy(sigma->0) =    -1006.61619132


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




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


    POTLOK:  cpu time      0.5015: real time      0.5027
    SETDIJ:  cpu time      1.8954: real time      1.8999
    TRIAL :  cpu time      1.8357: real time      1.8403
    CORREC:  cpu time      3.2141: real time      3.2219
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.5978: real time      7.6166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144623E-04  (-0.2391844E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2796823 magnetization      -0.0127483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.68066133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81974585
  PAW double counting   =     84576.63435908   -92010.14153579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.07935138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61620276 eV

  energy without entropy =    -1006.61620276  energy(sigma->0) =    -1006.61620276


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




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


    POTLOK:  cpu time      0.4515: real time      0.4525
    SETDIJ:  cpu time      1.8645: real time      1.8690
    TRIAL :  cpu time      1.8750: real time      1.8797
    CORREC:  cpu time      3.1663: real time      3.1741
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5094: real time      7.5282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1729881E-04  (-0.1242916E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2801335 magnetization      -0.0127717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.68986956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82003141
  PAW double counting   =     84576.75543336   -92010.26401945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.06903662
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61622006 eV

  energy without entropy =    -1006.61622006  energy(sigma->0) =    -1006.61622006


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




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


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.8410: real time      1.8454
    TRIAL :  cpu time      1.9793: real time      1.9843
    CORREC:  cpu time      3.1497: real time      3.1573
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5773: real time      7.5961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1269850E-04  (-0.7575932E-05)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2803449 magnetization      -0.0127724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.71549175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82102189
  PAW double counting   =     84576.86563325   -92010.38710792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.03152903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61623276 eV

  energy without entropy =    -1006.61623276  energy(sigma->0) =    -1006.61623276


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




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


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.8499: real time      1.8542
    TRIAL :  cpu time      1.8169: real time      1.8215
    CORREC:  cpu time      3.2156: real time      3.2235
    EDDIAG:  cpu time      0.5366: real time      0.5389
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      8.0334: real time      8.0541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8030649E-05  (-0.6012999E-05)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2804335 magnetization      -0.0127584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.06406140
  Ewald energy   TEWEN  =     -4918.50966219
  -Hartree energ DENC   =    -64619.72481232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82140336
  PAW double counting   =     84576.89780432   -92010.42874222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.01313474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61624079 eV

  energy without entropy =    -1006.61624079  energy(sigma->0) =    -1006.61624079


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


  average scaling for gradient   0.0972


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0433       2 -53.6868       3 -53.7018       4 -55.1557       5 -55.1744
       6 -50.9080       7 -51.6306       8 -51.0038       9 -51.6457      10-104.3488
      11-105.3138      12-105.3295      13-104.3974      14-106.2882      15-105.2973
      16-105.2066      17-105.8401      18-105.3549      19-105.2684      20-105.8115
      21-105.1218      22-105.1838      23-106.4007      24 -85.4036      25 -85.5070
      26 -86.6225      27 -84.9788      28 -85.5366      29 -85.5004      30 -85.2368
      31 -84.9412      32 -86.6542      33 -85.4805      34 -84.9208      35 -85.4579
      36 -84.9166      37 -84.9762      38-124.8546      39-123.2107      40-125.5707
      41-125.4502      42-127.5346      43-125.5392      44-125.0245      45-124.9268
      46-124.8034      47-123.3230      48-127.5209      49-125.3825      50-125.3067
      51-125.4626      52-125.9792      53-124.9318      54-125.0569      55-125.6448
      56-125.1735      57-122.9512      58-126.2607      59-125.5828      60-127.4040
      61-125.3906      62-125.3616      63-123.7117      64-124.9971      65-125.4065
      66-123.7202      67-125.3882      68-124.9391      69-126.3038      70-125.4165
      71-127.4347      72-125.0912      73-123.0274      74-125.1321      75-123.0840
      76-125.2506      77-126.3232      78-126.8463      79-126.8400      80-125.0843
      81-123.2629      82-123.2218      83-125.2825      84-126.3700      85-123.1742
      86-125.1278      87-125.6447      88-125.6545      89-126.0367      90-126.0527
      91-125.3398      92-126.0175      93-123.1686      94-125.7137      95-127.0310
      96-125.5679      97-123.5569      98-124.8385      99-125.3045     100-126.4729
     101-125.0639     102-126.5496     103-127.0582     104-124.8712     105-125.9782
     106-123.2359     107-125.5279     108-123.5531     109-125.7589
 
 
 
 E-fermi :   1.1864     XC(G=0):  -6.6007     alpha+bet : -6.0211

 Fermi energy:         1.1863963023

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1294      1.00000
      2    -141.1073      1.00000
      3    -139.6483      1.00000
      4    -139.6328      1.00000
      5    -137.5781      1.00000
      6    -137.5622      1.00000
      7    -136.9368      1.00000
      8    -136.8411      1.00000
      9    -113.3489      1.00000
     10    -107.2250      1.00000
     11    -107.1123      1.00000
     12    -106.6642      1.00000
     13    -106.6336      1.00000
     14    -106.1787      1.00000
     15    -106.1535      1.00000
     16    -106.1373      1.00000
     17    -106.1213      1.00000
     18    -106.0934      1.00000
     19    -106.0271      1.00000
     20    -106.0093      1.00000
     21    -105.9416      1.00000
     22    -105.2191      1.00000
     23    -105.1691      1.00000
     24     -95.3722      1.00000
     25     -95.3493      1.00000
     26     -95.3491      1.00000
     27     -95.3308      1.00000
     28     -95.3258      1.00000
     29     -95.3031      1.00000
     30     -93.8791      1.00000
     31     -93.8770      1.00000
     32     -93.8639      1.00000
     33     -93.8611      1.00000
     34     -93.8440      1.00000
     35     -93.8279      1.00000
     36     -91.8472      1.00000
     37     -91.8294      1.00000
     38     -91.7734      1.00000
     39     -91.7637      1.00000
     40     -91.7572      1.00000
     41     -91.7475      1.00000
     42     -91.1638      1.00000
     43     -91.1510      1.00000
     44     -91.1410      1.00000
     45     -91.0657      1.00000
     46     -91.0546      1.00000
     47     -91.0466      1.00000
     48     -69.3025      1.00000
     49     -69.2741      1.00000
     50     -69.2330      1.00000
     51     -66.9739      1.00000
     52     -66.9548      1.00000
     53     -66.9344      1.00000
     54     -66.8601      1.00000
     55     -66.8344      1.00000
     56     -66.8298      1.00000
     57     -66.4409      1.00000
     58     -66.4089      1.00000
     59     -66.3948      1.00000
     60     -66.3661      1.00000
     61     -66.3409      1.00000
     62     -66.3121      1.00000
     63     -65.9356      1.00000
     64     -65.9207      1.00000
     65     -65.9067      1.00000
     66     -65.8907      1.00000
     67     -65.8902      1.00000
     68     -65.8764      1.00000
     69     -65.8739      1.00000
     70     -65.8692      1.00000
     71     -65.8643      1.00000
     72     -65.8539      1.00000
     73     -65.8484      1.00000
     74     -65.8314      1.00000
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     76     -65.8048      1.00000
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     78     -65.7794      1.00000
     79     -65.7754      1.00000
     80     -65.7598      1.00000
     81     -65.7566      1.00000
     82     -65.7115      1.00000
     83     -65.6952      1.00000
     84     -65.6940      1.00000
     85     -65.6893      1.00000
     86     -65.6098      1.00000
     87     -64.9900      1.00000
     88     -64.9513      1.00000
     89     -64.9410      1.00000
     90     -64.9038      1.00000
     91     -64.9017      1.00000
     92     -64.8497      1.00000
     93     -26.2922      1.00000
     94     -25.9308      1.00000
     95     -25.2518      1.00000
     96     -25.1017      1.00000
     97     -24.8986      1.00000
     98     -24.8749      1.00000
     99     -24.8630      1.00000
    100     -24.8387      1.00000
    101     -24.5399      1.00000
    102     -24.4645      1.00000
    103     -24.4394      1.00000
    104     -24.4224      1.00000
    105     -24.2649      1.00000
    106     -24.2545      1.00000
    107     -24.2336      1.00000
    108     -23.9721      1.00000
    109     -23.8227      1.00000
    110     -23.5063      1.00000
    111     -23.1929      1.00000
    112     -23.1624      1.00000
    113     -23.1363      1.00000
    114     -23.1192      1.00000
    115     -23.0077      1.00000
    116     -22.9768      1.00000
    117     -22.9615      1.00000
    118     -22.9307      1.00000
    119     -22.4627      1.00000
    120     -22.4509      1.00000
    121     -22.3639      1.00000
    122     -22.3232      1.00000
    123     -22.3138      1.00000
    124     -22.2642      1.00000
    125     -22.2292      1.00000
    126     -22.2195      1.00000
    127     -22.2132      1.00000
    128     -22.2097      1.00000
    129     -22.1847      1.00000
    130     -22.1725      1.00000
    131     -22.1194      1.00000
    132     -22.0558      1.00000
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    134     -21.9903      1.00000
    135     -21.9862      1.00000
    136     -21.9654      1.00000
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    138     -21.9064      1.00000
    139     -21.7866      1.00000
    140     -21.7729      1.00000
    141     -21.7531      1.00000
    142     -21.7233      1.00000
    143     -21.7103      1.00000
    144     -21.6668      1.00000
    145     -21.6381      1.00000
    146     -21.6176      1.00000
    147     -21.5890      1.00000
    148     -21.5475      1.00000
    149     -21.4741      1.00000
    150     -21.4355      1.00000
    151     -20.5467      1.00000
    152     -20.4654      1.00000
    153     -20.4505      1.00000
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    155     -19.8496      1.00000
    156     -19.8433      1.00000
    157     -19.5726      1.00000
    158     -19.5276      1.00000
    159     -19.4031      1.00000
    160     -19.3352      1.00000
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    162     -19.2561      1.00000
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    164     -19.1299      1.00000
    165     -14.8120      1.00000
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    167     -13.6083      1.00000
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    172     -12.5850      1.00000
    173     -12.1437      1.00000
    174     -11.9852      1.00000
    175     -11.9546      1.00000
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    178     -11.6678      1.00000
    179     -11.5333      1.00000
    180     -11.4237      1.00000
    181     -11.1609      1.00000
    182     -10.9324      1.00000
    183     -10.5995      1.00000
    184     -10.4661      1.00000
    185     -10.4604      1.00000
    186     -10.3688      1.00000
    187     -10.2553      1.00000
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    189     -10.0698      1.00000
    190      -9.9971      1.00000
    191      -9.8302      1.00000
    192      -9.7905      1.00000
    193      -9.7067      1.00000
    194      -9.6722      1.00000
    195      -9.6314      1.00000
    196      -9.6105      1.00000
    197      -9.5743      1.00000
    198      -9.5559      1.00000
    199      -9.3974      1.00000
    200      -9.3485      1.00000
    201      -9.3067      1.00000
    202      -9.2936      1.00000
    203      -9.1845      1.00000
    204      -9.1479      1.00000
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    206      -8.9898      1.00000
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    208      -8.8892      1.00000
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    210      -8.8229      1.00000
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    289      -5.4333      1.00000
    290      -5.4006      1.00000
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    300      -5.1405      1.00000
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    303      -5.0598      1.00000
    304      -4.9814      1.00000
    305      -4.9699      1.00000
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    307      -4.9395      1.00000
    308      -4.9315      1.00000
    309      -4.8759      1.00000
    310      -4.8587      1.00000
    311      -4.7993      1.00000
    312      -4.7960      1.00000
    313      -4.5598      1.00000
    314      -4.5395      1.00000
    315      -4.5233      1.00000
    316      -4.4956      1.00000
    317      -4.4278      1.00000
    318      -4.3812      1.00000
    319      -4.3479      1.00000
    320      -4.3180      1.00000
    321      -4.2845      1.00000
    322      -4.2483      1.00000
    323      -4.2211      1.00000
    324      -4.2068      1.00000
    325      -4.1764      1.00000
    326      -4.1618      1.00000
    327      -4.1451      1.00000
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    329      -4.0271      1.00000
    330      -4.0093      1.00000
    331      -3.9989      1.00000
    332      -3.9609      1.00000
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    520       9.5229      0.00000
 Fermi energy:         1.1863963023

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1292      1.00000
      2    -141.1074      1.00000
      3    -139.6484      1.00000
      4    -139.6329      1.00000
      5    -137.5781      1.00000
      6    -137.5622      1.00000
      7    -136.9369      1.00000
      8    -136.8411      1.00000
      9    -113.3259      1.00000
     10    -107.2248      1.00000
     11    -107.1123      1.00000
     12    -106.6642      1.00000
     13    -106.6336      1.00000
     14    -106.1787      1.00000
     15    -106.1535      1.00000
     16    -106.1373      1.00000
     17    -106.1213      1.00000
     18    -106.0933      1.00000
     19    -106.0271      1.00000
     20    -106.0093      1.00000
     21    -105.9416      1.00000
     22    -105.2191      1.00000
     23    -105.1691      1.00000
     24     -95.3723      1.00000
     25     -95.3493      1.00000
     26     -95.3491      1.00000
     27     -95.3307      1.00000
     28     -95.3258      1.00000
     29     -95.3030      1.00000
     30     -93.8791      1.00000
     31     -93.8770      1.00000
     32     -93.8638      1.00000
     33     -93.8611      1.00000
     34     -93.8440      1.00000
     35     -93.8279      1.00000
     36     -91.8472      1.00000
     37     -91.8294      1.00000
     38     -91.7734      1.00000
     39     -91.7637      1.00000
     40     -91.7572      1.00000
     41     -91.7475      1.00000
     42     -91.1638      1.00000
     43     -91.1510      1.00000
     44     -91.1410      1.00000
     45     -91.0657      1.00000
     46     -91.0546      1.00000
     47     -91.0466      1.00000
     48     -69.2569      1.00000
     49     -69.2270      1.00000
     50     -69.2071      1.00000
     51     -66.9735      1.00000
     52     -66.9545      1.00000
     53     -66.9341      1.00000
     54     -66.8601      1.00000
     55     -66.8344      1.00000
     56     -66.8297      1.00000
     57     -66.4409      1.00000
     58     -66.4089      1.00000
     59     -66.3948      1.00000
     60     -66.3660      1.00000
     61     -66.3409      1.00000
     62     -66.3121      1.00000
     63     -65.9356      1.00000
     64     -65.9207      1.00000
     65     -65.9067      1.00000
     66     -65.8907      1.00000
     67     -65.8902      1.00000
     68     -65.8764      1.00000
     69     -65.8739      1.00000
     70     -65.8692      1.00000
     71     -65.8643      1.00000
     72     -65.8539      1.00000
     73     -65.8484      1.00000
     74     -65.8314      1.00000
     75     -65.8298      1.00000
     76     -65.8048      1.00000
     77     -65.7962      1.00000
     78     -65.7793      1.00000
     79     -65.7754      1.00000
     80     -65.7598      1.00000
     81     -65.7566      1.00000
     82     -65.7115      1.00000
     83     -65.6952      1.00000
     84     -65.6940      1.00000
     85     -65.6893      1.00000
     86     -65.6097      1.00000
     87     -64.9900      1.00000
     88     -64.9513      1.00000
     89     -64.9410      1.00000
     90     -64.9038      1.00000
     91     -64.9017      1.00000
     92     -64.8497      1.00000
     93     -26.2903      1.00000
     94     -25.9288      1.00000
     95     -25.2506      1.00000
     96     -25.1005      1.00000
     97     -24.8967      1.00000
     98     -24.8743      1.00000
     99     -24.8621      1.00000
    100     -24.8386      1.00000
    101     -24.5226      1.00000
    102     -24.4645      1.00000
    103     -24.4390      1.00000
    104     -24.4207      1.00000
    105     -24.2648      1.00000
    106     -24.2538      1.00000
    107     -24.2335      1.00000
    108     -23.9696      1.00000
    109     -23.8209      1.00000
    110     -23.5039      1.00000
    111     -23.1907      1.00000
    112     -23.1616      1.00000
    113     -23.1314      1.00000
    114     -23.1188      1.00000
    115     -23.0067      1.00000
    116     -22.9757      1.00000
    117     -22.9608      1.00000
    118     -22.9285      1.00000
    119     -22.4623      1.00000
    120     -22.4505      1.00000
    121     -22.3499      1.00000
    122     -22.3204      1.00000
    123     -22.3072      1.00000
    124     -22.2610      1.00000
    125     -22.2260      1.00000
    126     -22.2131      1.00000
    127     -22.2111      1.00000
    128     -22.2090      1.00000
    129     -22.1797      1.00000
    130     -22.1685      1.00000
    131     -22.1174      1.00000
    132     -22.0546      1.00000
    133     -22.0223      1.00000
    134     -21.9865      1.00000
    135     -21.9785      1.00000
    136     -21.9648      1.00000
    137     -21.9188      1.00000
    138     -21.9040      1.00000
    139     -21.7858      1.00000
    140     -21.7724      1.00000
    141     -21.7529      1.00000
    142     -21.7230      1.00000
    143     -21.7102      1.00000
    144     -21.6668      1.00000
    145     -21.6379      1.00000
    146     -21.6176      1.00000
    147     -21.5890      1.00000
    148     -21.5475      1.00000
    149     -21.4741      1.00000
    150     -21.4355      1.00000
    151     -20.5465      1.00000
    152     -20.4653      1.00000
    153     -20.4505      1.00000
    154     -20.4330      1.00000
    155     -19.8496      1.00000
    156     -19.8433      1.00000
    157     -19.5726      1.00000
    158     -19.5276      1.00000
    159     -19.4029      1.00000
    160     -19.3347      1.00000
    161     -19.3073      1.00000
    162     -19.2560      1.00000
    163     -19.2074      1.00000
    164     -19.1299      1.00000
    165     -14.8102      1.00000
    166     -13.9179      1.00000
    167     -13.6061      1.00000
    168     -13.2007      1.00000
    169     -13.0873      1.00000
    170     -12.8854      1.00000
    171     -12.5954      1.00000
    172     -12.5843      1.00000
    173     -12.1385      1.00000
    174     -11.9847      1.00000
    175     -11.9535      1.00000
    176     -11.8014      1.00000
    177     -11.7549      1.00000
    178     -11.6675      1.00000
    179     -11.5293      1.00000
    180     -11.4215      1.00000
    181     -11.1602      1.00000
    182     -10.9312      1.00000
    183     -10.5954      1.00000
    184     -10.4648      1.00000
    185     -10.4597      1.00000
    186     -10.3671      1.00000
    187     -10.2546      1.00000
    188     -10.0888      1.00000
    189     -10.0675      1.00000
    190      -9.9959      1.00000
    191      -9.8233      1.00000
    192      -9.7901      1.00000
    193      -9.7047      1.00000
    194      -9.6704      1.00000
    195      -9.6303      1.00000
    196      -9.6073      1.00000
    197      -9.5738      1.00000
    198      -9.5555      1.00000
    199      -9.3956      1.00000
    200      -9.3477      1.00000
    201      -9.3058      1.00000
    202      -9.2875      1.00000
    203      -9.1759      1.00000
    204      -9.1453      1.00000
    205      -9.0808      1.00000
    206      -8.9880      1.00000
    207      -8.9223      1.00000
    208      -8.8875      1.00000
    209      -8.8516      1.00000
    210      -8.8216      1.00000
    211      -8.7414      1.00000
    212      -8.7109      1.00000
    213      -8.6716      1.00000
    214      -8.5896      1.00000
    215      -8.5390      1.00000
    216      -8.5352      1.00000
    217      -8.4703      1.00000
    218      -8.4189      1.00000
    219      -8.3436      1.00000
    220      -8.3287      1.00000
    221      -8.2819      1.00000
    222      -8.2483      1.00000
    223      -8.1317      1.00000
    224      -8.0364      1.00000
    225      -8.0140      1.00000
    226      -7.9379      1.00000
    227      -7.8886      1.00000
    228      -7.5172      1.00000
    229      -7.4998      1.00000
    230      -7.4762      1.00000
    231      -7.4701      1.00000
    232      -7.2495      1.00000
    233      -7.2021      1.00000
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    235      -7.0996      1.00000
    236      -7.0319      1.00000
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    238      -6.9643      1.00000
    239      -6.9148      1.00000
    240      -6.8773      1.00000
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    242      -6.7147      1.00000
    243      -6.6544      1.00000
    244      -6.6278      1.00000
    245      -6.6016      1.00000
    246      -6.5372      1.00000
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    250      -6.3653      1.00000
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    255      -6.2258      1.00000
    256      -6.1807      1.00000
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    258      -6.1327      1.00000
    259      -6.1086      1.00000
    260      -6.1003      1.00000
    261      -6.0682      1.00000
    262      -6.0593      1.00000
    263      -6.0298      1.00000
    264      -6.0187      1.00000
    265      -5.9937      1.00000
    266      -5.9166      1.00000
    267      -5.9011      1.00000
    268      -5.8927      1.00000
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    402       5.4852      0.00000
    403       5.5587      0.00000
    404       5.6878      0.00000
    405       5.6970      0.00000
    406       5.7548      0.00000
    407       5.7728      0.00000
    408       5.8016      0.00000
    409       5.8578      0.00000
    410       5.9086      0.00000
    411       5.9419      0.00000
    412       6.1257      0.00000
    413       6.1708      0.00000
    414       6.2002      0.00000
    415       6.2442      0.00000
    416       6.2655      0.00000
    417       6.3299      0.00000
    418       6.3613      0.00000
    419       6.4360      0.00000
    420       6.5343      0.00000
    421       6.5833      0.00000
    422       6.6274      0.00000
    423       6.6559      0.00000
    424       6.6996      0.00000
    425       6.7654      0.00000
    426       6.7975      0.00000
    427       6.8153      0.00000
    428       6.8334      0.00000
    429       6.8902      0.00000
    430       6.8961      0.00000
    431       6.9303      0.00000
    432       6.9939      0.00000
    433       7.0272      0.00000
    434       7.0399      0.00000
    435       7.0752      0.00000
    436       7.1002      0.00000
    437       7.1109      0.00000
    438       7.1182      0.00000
    439       7.1504      0.00000
    440       7.1746      0.00000
    441       7.2490      0.00000
    442       7.2649      0.00000
    443       7.2663      0.00000
    444       7.2862      0.00000
    445       7.3363      0.00000
    446       7.3562      0.00000
    447       7.4025      0.00000
    448       7.4118      0.00000
    449       7.4236      0.00000
    450       7.4320      0.00000
    451       7.4358      0.00000
    452       7.4798      0.00000
    453       7.5039      0.00000
    454       7.5603      0.00000
    455       7.5764      0.00000
    456       7.6145      0.00000
    457       7.6707      0.00000
    458       7.6751      0.00000
    459       7.7068      0.00000
    460       7.7212      0.00000
    461       7.7347      0.00000
    462       7.7705      0.00000
    463       7.7938      0.00000
    464       7.8115      0.00000
    465       7.8224      0.00000
    466       7.8646      0.00000
    467       7.9104      0.00000
    468       7.9291      0.00000
    469       7.9416      0.00000
    470       7.9764      0.00000
    471       8.0110      0.00000
    472       8.0215      0.00000
    473       8.0501      0.00000
    474       8.0692      0.00000
    475       8.0935      0.00000
    476       8.1190      0.00000
    477       8.1311      0.00000
    478       8.1799      0.00000
    479       8.2046      0.00000
    480       8.2565      0.00000
    481       8.2828      0.00000
    482       8.3178      0.00000
    483       8.3563      0.00000
    484       8.3981      0.00000
    485       8.4355      0.00000
    486       8.4407      0.00000
    487       8.4594      0.00000
    488       8.4902      0.00000
    489       8.5155      0.00000
    490       8.5379      0.00000
    491       8.5656      0.00000
    492       8.6133      0.00000
    493       8.6623      0.00000
    494       8.6686      0.00000
    495       8.6764      0.00000
    496       8.7476      0.00000
    497       8.7574      0.00000
    498       8.7697      0.00000
    499       8.8185      0.00000
    500       8.8912      0.00000
    501       8.9145      0.00000
    502       8.9382      0.00000
    503       8.9703      0.00000
    504       8.9893      0.00000
    505       9.0266      0.00000
    506       9.0556      0.00000
    507       9.0950      0.00000
    508       9.1427      0.00000
    509       9.1701      0.00000
    510       9.2008      0.00000
    511       9.2469      0.00000
    512       9.3001      0.00000
    513       9.3166      0.00000
    514       9.3317      0.00000
    515       9.3834      0.00000
    516       9.4249      0.00000
    517       9.4667      0.00000
    518       9.4802      0.00000
    519       9.5077      0.00000
    520       9.5357      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.024  15.924 -16.239   0.006   0.048  -0.009   0.006   0.043
 15.924   3.732  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.239  -6.566  15.471   0.000   0.016  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.813   0.002   0.023 -63.491   0.002
  0.048  -0.012   0.016   0.002 -72.806  -0.042   0.002 -63.485
 -0.009   0.005  -0.007   0.023  -0.042 -72.838   0.019  -0.036
  0.006  -0.000  -0.001 -63.491   0.002   0.019 -55.417   0.002
  0.043  -0.011   0.007   0.002 -63.485  -0.036   0.002 -55.412
 -0.009   0.005  -0.001   0.019  -0.036 -63.512   0.016  -0.030
  0.003  -0.002  -0.004   8.871  -0.000   0.012   5.259   0.002
  0.051   0.007  -0.039  -0.000   8.873  -0.023   0.002   5.258
 -0.024  -0.008   0.033   0.012  -0.023   8.857   0.008  -0.016
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.045   0.007  -0.002   0.038   0.007
  0.013  -0.002   0.012  -0.002   0.051   0.008  -0.002   0.044
 -0.048   0.009  -0.042  -0.002  -0.012   0.045  -0.003  -0.008
 -0.013   0.003   0.002  -0.004   0.000  -0.013  -0.003  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.001   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.006   0.004  -0.017   0.005  -0.039  -0.002   0.004  -0.037
  0.029  -0.015   0.050  -0.005   0.020  -0.043  -0.003   0.018
  0.015  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.009  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.024
 -0.015   0.023  -0.019   0.011  -0.030   0.041   0.011  -0.029
 -0.016  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001  -0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.000  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.011   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.004  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.015   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.011   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.982  15.908 -16.257   0.009   0.037  -0.002   0.008   0.032
 15.908   3.758  -6.483  -0.003  -0.006   0.001  -0.002  -0.004
-16.257  -6.483  15.931   0.006  -0.015   0.015   0.004  -0.009
  0.009  -0.003   0.006 -72.793   0.008   0.000 -63.481   0.004
  0.037  -0.006  -0.015   0.008 -72.799   0.002   0.004 -63.480
 -0.002   0.001   0.015   0.000   0.002 -72.803   0.004  -0.006
  0.008  -0.002   0.004 -63.481   0.004   0.004 -55.409   0.001
  0.032  -0.004  -0.009   0.004 -63.480  -0.006   0.001 -55.404
 -0.002   0.001   0.010   0.004  -0.006 -63.487   0.006  -0.010
  0.011   0.003  -0.006   8.853   0.036  -0.036   5.258   0.039
  0.015  -0.006   0.026   0.036   8.798   0.072   0.039   5.197
  0.000   0.001  -0.012  -0.036   0.072   8.826  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.012  -0.006
  0.007  -0.019   0.020   0.039   0.011  -0.006   0.036   0.009
  0.001   0.013  -0.014  -0.000   0.052   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.006  -0.001  -0.001  -0.012   0.000  -0.001
  0.026  -0.008  -0.036   0.007   0.002  -0.008   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.029
 -0.054   0.017   0.071   0.002   0.004  -0.025   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.036  -0.017   0.009  -0.006  -0.006  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.010
 -0.021  -0.008   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.000   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.020   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.001  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.007   0.010
  0.008   0.003   0.003   0.033  -0.033   0.025   0.038  -0.036
 -0.004  -0.002  -0.001  -0.011   0.016  -0.007  -0.014   0.020
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.019  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.053  -0.030  -0.006   0.059
  0.001  -0.002   0.000   0.001  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.002   0.003   0.020  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.056  -0.001  -0.030  -0.139   0.091   0.033   0.148  -0.097  -0.000  -0.005   0.003  -0.090   0.084  -0.062   0.177
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.030  -0.000   2.060  -0.083   0.082  -0.085   0.088  -0.087   0.003  -0.002   0.002  -0.000  -0.017   0.032  -0.058
  0.001  -0.139   0.001  -0.083   2.226  -0.183   0.088  -0.262   0.195  -0.002   0.008  -0.005  -0.053   0.038   0.040   0.080
 -0.000   0.091  -0.001   0.082  -0.183   2.145  -0.087   0.195  -0.175   0.002  -0.005   0.006   0.029  -0.056   0.038  -0.031
 -0.000   0.033   0.000  -0.085   0.088  -0.087   0.118  -0.094   0.092  -0.003   0.002  -0.002   0.000   0.017  -0.035   0.063
 -0.001   0.148  -0.001   0.088  -0.262   0.195  -0.094   0.305  -0.208   0.002  -0.008   0.005   0.058  -0.042  -0.044  -0.087
  0.000  -0.097   0.001  -0.087   0.195  -0.175   0.092  -0.208   0.213  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.006  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.090   0.000  -0.000  -0.053   0.029   0.000   0.058  -0.032  -0.000  -0.002   0.001   1.997   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.017   0.038  -0.056   0.017  -0.042   0.061   0.000   0.001  -0.002   0.007   1.997   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.040   0.038  -0.035  -0.044  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.177  -0.000  -0.058   0.080  -0.031   0.063  -0.087   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.030   0.000   0.054  -0.009   0.008  -0.059   0.009  -0.008   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.008   0.001   0.000   0.000
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.000  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.000   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.004   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.812  -0.001   0.035  -0.277   0.193  -0.038   0.302  -0.210   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.035  -0.000   0.009  -0.013   0.011  -0.011   0.016  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.014
 -0.000  -0.277   0.000  -0.013   0.086  -0.060   0.016  -0.099   0.071  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.062
  0.000   0.193  -0.000   0.011  -0.060   0.050  -0.015   0.071  -0.056   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.078
 -0.000  -0.038   0.000  -0.011   0.016  -0.015   0.013  -0.021   0.019  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.302  -0.001   0.016  -0.099   0.071  -0.021   0.113  -0.083   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.210   0.000  -0.015   0.071  -0.056   0.019  -0.083   0.064  -0.001   0.002  -0.002  -0.023   0.020   0.005   0.085
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.003  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.005   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.014   0.062  -0.078   0.016  -0.067   0.085  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.029
  0.000   0.025  -0.000   0.004  -0.003   0.034  -0.005   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.000  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000  -0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0089: real time      0.0089
    FORNL :  cpu time      0.2744: real time      0.2750
    STRESS:  cpu time      2.9874: real time      2.9955
    FORCOR:  cpu time      0.4334: real time      0.4347
    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   980.06406   980.06406   980.06406
  Ewald    -848.99411  -430.19415 -3639.66336  -126.81382 -1305.93117  -766.84319
  Hartree 22220.83042 22669.44263 19729.43315  -144.80075 -1107.09523  -657.36123
  E(xc)   -4580.59345 -4580.07077 -4579.67524    -0.16372     0.03991    -0.22741
  Local  -36740.19144-37618.18292-31457.00737   274.08761  2410.46001  1417.96017
  n-local   434.07102   422.86612   419.43646    -0.07624    -1.96303     2.60964
  augment  3756.51504  3759.18004  3758.42606    -0.69208     0.14673     0.26732
  Kinetic 14774.53565 14796.00910 14792.37456    -0.05498     2.82885     2.80742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.76281    -0.88590     3.38832     1.48603    -1.51394    -0.78727
  in kB      -2.58121    -0.60771     2.32432     1.01938    -1.03853    -0.54005
  external pressure =       -0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.60
      direct lattice vectors                 reciprocal lattice vectors
    13.609322575  0.018342789  0.059932983     0.073422266  0.042049116  0.000023413
    -6.788623621 11.853730925 -0.118557201    -0.000116673  0.084301733  0.000692558
     0.063406191 -0.118769697 14.467947625    -0.000305105  0.000516621  0.069123882

  length of vectors
    13.609466903 13.660541838 14.468574051     0.084610625  0.084304659  0.069126486


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.139E+03 0.871E+02 -.128E+04   -.143E+03 -.864E+02 0.129E+04   0.438E+01 -.706E+00 -.760E+01
   0.284E+03 -.104E+03 0.192E+03   -.277E+03 0.103E+03 -.190E+03   -.776E+01 0.417E+00 -.229E+01
   -.311E+03 0.961E+02 -.221E+03   0.303E+03 -.956E+02 0.218E+03   0.760E+01 -.444E+00 0.275E+01
   -.129E+03 -.227E+03 0.197E+03   0.127E+03 0.229E+03 -.195E+03   0.112E+01 -.197E+01 -.186E+01
   0.311E+03 0.205E+03 -.111E+03   -.310E+03 -.207E+03 0.109E+03   -.904E+00 0.190E+01 0.190E+01
   -.388E+02 -.247E+03 -.270E+03   0.380E+02 0.247E+03 0.270E+03   0.950E+00 -.654E+00 -.429E+00
   0.363E+03 0.132E+03 -.196E+03   -.370E+03 -.130E+03 0.195E+03   0.692E+01 -.174E+01 0.559E+00
   0.325E+02 0.311E+03 0.294E+03   -.319E+02 -.312E+03 -.295E+03   -.648E+00 0.796E+00 0.322E+00
   -.350E+03 -.135E+03 0.178E+03   0.357E+03 0.133E+03 -.177E+03   -.675E+01 0.185E+01 -.567E+00
   -.211E+03 -.915E+02 0.132E+03   0.215E+03 0.938E+02 -.138E+03   -.301E+01 -.237E+01 0.578E+01
   -.627E+02 0.257E+03 0.252E+03   0.601E+02 -.257E+03 -.245E+03   0.251E+01 0.508E+00 -.755E+01
   0.763E+02 -.268E+03 -.275E+03   -.735E+02 0.269E+03 0.267E+03   -.284E+01 -.797E+00 0.768E+01
   0.215E+03 0.103E+03 -.147E+03   -.218E+03 -.106E+03 0.153E+03   0.296E+01 0.236E+01 -.598E+01
   -.688E+02 0.214E+03 0.200E+03   0.662E+02 -.213E+03 -.199E+03   0.257E+01 -.157E+01 -.104E+01
   -.254E+03 -.195E+03 0.250E+03   0.247E+03 0.189E+03 -.248E+03   0.707E+01 0.537E+01 -.125E+01
   0.532E+02 0.352E+03 0.162E+03   -.454E+02 -.352E+03 -.166E+03   -.779E+01 0.403E+00 0.470E+01
   -.184E+03 0.291E+02 -.119E+03   0.187E+03 -.359E+02 0.127E+03   -.315E+01 0.676E+01 -.771E+01
   -.323E+03 0.265E+03 -.114E+03   0.323E+03 -.268E+03 0.103E+03   0.150E-01 0.261E+01 0.111E+02
   0.300E+03 -.682E+02 0.229E+03   -.300E+03 0.697E+02 -.218E+03   -.252E+00 -.153E+01 -.109E+02
   0.217E+03 -.520E+02 0.136E+03   -.221E+03 0.589E+02 -.143E+03   0.381E+01 -.686E+01 0.724E+01
   -.399E+02 -.296E+03 -.155E+03   0.318E+02 0.296E+03 0.160E+03   0.811E+01 -.239E+00 -.473E+01
   0.201E+03 0.172E+03 -.219E+03   -.194E+03 -.167E+03 0.217E+03   -.712E+01 -.555E+01 0.157E+01
   -.848E+02 -.421E+03 -.509E+02   0.875E+02 0.422E+03 0.502E+02   -.273E+01 -.121E+01 0.744E+00
   0.106E+03 0.295E+02 -.673E+02   -.105E+03 -.258E+02 0.666E+02   -.924E+00 -.342E+01 0.794E+00
   0.138E+03 0.105E+03 -.656E+02   -.135E+03 -.111E+03 0.635E+02   -.231E+01 0.512E+01 0.253E+01
   -.231E+02 -.179E+03 -.336E+02   0.269E+02 0.179E+03 0.294E+02   -.324E+01 -.621E+00 0.482E+01
   0.863E+02 -.953E+02 0.990E+02   -.862E+02 0.959E+02 -.971E+02   -.123E+00 -.379E+00 -.228E+01
   0.105E+03 -.721E+02 0.803E+02   -.105E+03 0.710E+02 -.865E+02   -.369E+00 0.456E+00 0.622E+01
   -.822E+02 0.654E+02 -.730E+02   0.821E+02 -.643E+02 0.794E+02   0.842E-01 -.303E+00 -.641E+01
   -.208E+03 0.713E+02 -.156E+02   0.209E+03 -.725E+02 0.135E+02   -.139E+01 0.830E+00 0.243E+01
   -.570E+02 0.718E+02 -.129E+03   0.600E+02 -.682E+02 0.126E+03   -.308E+01 -.358E+01 0.247E+01
   0.800E+02 0.121E+03 0.776E+02   -.839E+02 -.121E+03 -.734E+02   0.315E+01 0.676E+00 -.536E+01
   -.950E+02 -.242E+02 0.102E+03   0.921E+02 0.292E+02 -.100E+03   0.278E+01 -.501E+01 -.247E+01
   -.101E+02 0.136E+03 0.100E+03   0.946E+01 -.133E+03 -.104E+03   0.620E+00 -.322E+01 0.311E+01
   -.133E+03 -.505E+02 0.731E+02   0.132E+03 0.467E+02 -.724E+02   0.132E+01 0.344E+01 -.784E+00
   0.536E+02 -.638E+02 0.120E+03   -.565E+02 0.601E+02 -.118E+03   0.288E+01 0.356E+01 -.273E+01
   0.303E+01 -.144E+03 -.112E+03   -.236E+01 0.141E+03 0.115E+03   -.656E+00 0.323E+01 -.285E+01
   -.182E+03 0.267E+02 -.215E+03   0.195E+03 -.608E+02 0.221E+03   -.139E+02 0.343E+02 -.616E+01
   -.208E+03 0.229E+03 -.143E+03   0.227E+03 -.245E+03 0.142E+03   -.184E+02 0.160E+02 0.988E+00
   0.728E+02 -.153E+03 -.233E+03   -.518E+02 0.168E+03 0.251E+03   -.210E+02 -.149E+02 -.182E+02
   -.108E+03 -.158E+03 0.262E+03   0.133E+03 0.152E+03 -.277E+03   -.254E+02 0.525E+01 0.152E+02
   0.237E+03 0.585E+02 0.292E+03   -.242E+03 -.464E+02 -.317E+03   0.551E+01 -.122E+02 0.254E+02
   0.644E+02 0.173E+02 -.196E+03   -.388E+02 -.495E+01 0.213E+03   -.259E+02 -.124E+02 -.173E+02
   -.150E+03 -.120E+03 0.280E+03   0.177E+03 0.108E+03 -.292E+03   -.280E+02 0.119E+02 0.122E+02
   0.258E+02 -.475E+02 -.152E+03   -.340E+02 0.517E+02 0.155E+03   0.864E+01 -.427E+01 -.348E+01
   0.177E+03 -.293E+02 0.209E+03   -.190E+03 0.634E+02 -.215E+03   0.138E+02 -.342E+02 0.640E+01
   0.190E+03 -.212E+03 0.155E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.154E+02 -.246E+01
   -.101E+03 -.120E+03 -.223E+03   0.106E+03 0.108E+03 0.248E+03   -.525E+01 0.121E+02 -.254E+02
   -.465E+02 -.101E+03 0.271E+03   0.667E+02 0.846E+02 -.293E+03   -.205E+02 0.171E+02 0.216E+02
   0.618E+02 0.113E+03 -.265E+03   -.823E+02 -.970E+02 0.287E+03   0.208E+02 -.167E+02 -.219E+02
   -.170E+02 0.155E+03 0.293E+03   -.908E+01 -.167E+03 -.312E+03   0.264E+02 0.117E+02 0.183E+02
   -.102E+03 0.118E+02 -.423E+02   0.786E+02 -.614E+01 0.540E+02   0.232E+02 -.568E+01 -.117E+02
   -.325E+02 0.487E+02 0.142E+03   0.409E+02 -.535E+02 -.145E+03   -.870E+01 0.489E+01 0.325E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.110E+03 0.300E+03   0.279E+02 -.119E+02 -.121E+02
   -.763E+02 0.131E+03 0.234E+03   0.548E+02 -.146E+03 -.251E+03   0.213E+02 0.142E+02 0.171E+02
   -.169E+03 -.207E+03 0.341E+02   0.156E+03 0.225E+03 -.208E+02   0.127E+02 -.187E+02 -.135E+02
   -.822E+02 -.124E+03 -.195E+03   0.806E+02 0.125E+03 0.208E+03   0.146E+01 -.101E+01 -.127E+02
   0.368E+03 -.766E+02 0.154E+03   -.396E+03 0.624E+02 -.156E+03   0.280E+02 0.141E+02 0.253E+01
   -.193E+03 0.300E+03 0.387E+02   0.216E+03 -.310E+03 -.245E+02   -.233E+02 0.995E+01 -.141E+02
   -.313E+03 -.333E+03 0.797E+02   0.323E+03 0.363E+03 -.733E+02   -.989E+01 -.301E+02 -.643E+01
   0.395E+03 0.137E+02 0.343E+02   -.422E+03 -.328E+02 -.220E+02   0.267E+02 0.192E+02 -.124E+02
   -.226E+03 0.252E+03 0.154E+03   0.263E+03 -.260E+03 -.157E+03   -.374E+02 0.823E+01 0.298E+01
   0.457E+03 0.434E+02 -.125E+03   -.479E+03 -.467E+02 0.133E+03   0.224E+02 0.320E+01 -.854E+01
   -.355E+01 0.354E+03 -.152E+03   0.201E+02 -.368E+03 0.179E+03   -.166E+02 0.144E+02 -.264E+02
   0.667E+02 -.371E+03 0.278E+01   -.896E+02 0.381E+03 -.153E+02   0.231E+02 -.107E+02 0.126E+02
   -.428E+03 -.440E+02 0.122E+03   0.449E+03 0.470E+02 -.131E+03   -.219E+02 -.282E+01 0.885E+01
   0.244E+03 -.275E+03 -.161E+03   -.281E+03 0.283E+03 0.164E+03   0.372E+02 -.877E+01 -.265E+01
   -.507E+01 -.329E+03 0.143E+03   -.112E+02 0.344E+03 -.169E+03   0.164E+02 -.145E+02 0.267E+02
   -.399E+03 0.648E+02 -.171E+03   0.426E+03 -.502E+02 0.174E+03   -.277E+02 -.145E+02 -.279E+01
   -.388E+03 0.702E+02 -.217E+02   0.416E+03 -.505E+02 0.114E+02   -.277E+02 -.198E+02 0.104E+02
   0.381E+03 0.294E+03 -.565E+02   -.391E+03 -.323E+03 0.504E+02   0.960E+01 0.300E+02 0.617E+01
   0.148E+03 0.197E+03 -.466E+02   -.135E+03 -.216E+03 0.335E+02   -.129E+02 0.193E+02 0.133E+02
   0.820E+02 0.138E+03 0.187E+03   -.802E+02 -.138E+03 -.200E+03   -.185E+01 0.831E+00 0.128E+02
   0.854E+02 -.325E+03 -.255E+03   -.651E+02 0.347E+03 0.268E+03   -.206E+02 -.216E+02 -.126E+02
   -.828E+02 -.292E+03 -.400E+03   0.879E+02 0.305E+03 0.421E+03   -.527E+01 -.135E+02 -.207E+02
   0.193E+03 0.155E+03 -.297E+03   -.219E+03 -.142E+03 0.317E+03   0.263E+02 -.133E+02 -.202E+02
   -.208E+02 0.170E+03 0.329E+03   -.319E+01 -.177E+03 -.353E+03   0.248E+02 0.662E+01 0.249E+02
   -.583E+00 -.202E+03 0.392E+03   0.354E+01 0.200E+03 -.422E+03   -.286E+01 0.226E+01 0.302E+02
   0.115E+03 0.257E+03 -.336E+03   -.118E+03 -.254E+03 0.365E+03   0.337E+01 -.259E+01 -.299E+02
   -.873E+02 0.309E+03 0.236E+03   0.668E+02 -.331E+03 -.248E+03   0.207E+02 0.215E+02 0.122E+02
   0.183E+03 -.401E+02 -.395E+03   -.188E+03 0.494E+02 0.415E+03   0.547E+01 -.940E+01 -.200E+02
   -.178E+03 0.418E+02 0.380E+03   0.184E+03 -.509E+02 -.399E+03   -.584E+01 0.942E+01 0.195E+02
   -.218E+03 -.173E+03 0.310E+03   0.243E+03 0.160E+03 -.332E+03   -.252E+02 0.136E+02 0.220E+02
   0.451E+02 -.315E+03 -.239E+03   -.207E+02 0.323E+03 0.262E+03   -.249E+02 -.761E+01 -.232E+02
   0.922E+02 0.319E+03 0.400E+03   -.977E+02 -.332E+03 -.421E+03   0.550E+01 0.130E+02 0.208E+02
   0.233E+03 -.510E+02 0.301E+03   -.231E+03 0.755E+02 -.319E+03   -.158E+01 -.248E+02 0.182E+02
   -.148E+03 0.153E+02 -.293E+03   0.142E+03 -.379E+02 0.314E+03   0.588E+01 0.223E+02 -.206E+02
   0.168E+03 -.211E+02 0.301E+03   -.162E+03 0.434E+02 -.322E+03   -.662E+01 -.222E+02 0.210E+02
   0.119E+03 0.115E+03 0.354E+03   -.111E+03 -.109E+03 -.376E+03   -.815E+01 -.621E+01 0.220E+02
   -.129E+03 -.112E+03 -.369E+03   0.121E+03 0.106E+03 0.390E+03   0.858E+01 0.589E+01 -.219E+02
   -.362E+03 0.137E+03 -.182E+03   0.361E+03 -.162E+03 0.197E+03   0.106E+01 0.261E+02 -.157E+02
   0.302E+03 -.339E+03 -.139E+03   -.326E+03 0.361E+03 0.131E+03   0.238E+02 -.218E+02 0.838E+01
   0.178E+03 -.385E+03 0.490E+02   -.184E+03 0.404E+03 -.521E+02   0.605E+01 -.195E+02 0.300E+01
   0.938E+02 0.269E+03 -.481E+02   -.973E+02 -.285E+03 0.268E+02   0.351E+01 0.156E+02 0.214E+02
   -.221E+03 -.271E+02 -.181E+03   0.228E+03 0.277E+02 0.177E+03   -.710E+01 -.617E+00 0.405E+01
   0.195E+03 0.233E+03 -.618E+02   -.206E+03 -.236E+03 0.369E+02   0.112E+02 0.387E+01 0.248E+02
   0.322E+03 0.334E+03 0.942E+02   -.339E+03 -.348E+03 -.104E+03   0.168E+02 0.136E+02 0.939E+01
   -.325E+03 0.335E+02 -.961E+02   0.349E+03 -.338E+02 0.732E+02   -.234E+02 0.270E+00 0.230E+02
   -.422E+03 -.607E+02 0.380E+01   0.444E+03 0.693E+02 -.290E+02   -.213E+02 -.851E+01 0.249E+02
   0.126E+03 -.263E+03 -.825E+01   -.135E+03 0.272E+03 -.195E+02   0.903E+01 -.875E+01 0.275E+02
   0.352E+03 -.176E+01 0.427E+02   -.374E+03 -.331E+01 -.182E+02   0.221E+02 0.505E+01 -.244E+02
   -.719E+02 0.224E+03 0.342E+02   0.794E+02 -.232E+03 -.565E+01   -.738E+01 0.803E+01 -.280E+02
   0.273E+03 0.141E+02 0.208E+03   -.280E+03 -.144E+02 -.203E+03   0.724E+01 0.307E+00 -.408E+01
   0.327E+03 -.256E+02 0.807E+02   -.351E+03 0.258E+02 -.579E+02   0.237E+02 -.222E+00 -.226E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.352E+03 -.116E+03   -.237E+02 0.214E+02 -.797E+01
   -.171E+03 0.459E+03 -.207E+02   0.177E+03 -.480E+03 0.238E+02   -.591E+01 0.205E+02 -.311E+01
   -.166E+03 -.168E+03 0.882E+02   0.176E+03 0.170E+03 -.630E+02   -.107E+02 -.263E+01 -.252E+02
   -.311E+03 -.341E+03 -.106E+03   0.328E+03 0.354E+03 0.115E+03   -.166E+02 -.139E+02 -.955E+01
   -.165E+03 -.301E+03 0.831E+02   0.171E+03 0.315E+03 -.615E+02   -.572E+01 -.137E+02 -.216E+02
 -----------------------------------------------------------------------------------------------
   -.269E+01 0.532E+01 0.396E+01   -.188E-11 0.119E-11 0.796E-12   0.294E+01 -.554E+01 -.366E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46435      3.98362      8.28704         0.045602     -0.012963      0.022144
     -1.28220      2.62635     12.87720         0.147696     -0.097303     -0.057601
      8.16583      9.12706      1.52536        -0.345244      0.099154      0.012075
      3.01190      7.85050      7.92357         0.015766      0.153196     -0.013773
      3.84995      3.93276      6.45681         0.242421     -0.213664      0.031010
     -1.23637     10.43480     11.26598         0.136310      0.047006      0.015515
      4.94201      9.08236      1.39892        -0.078815      0.160583     -0.018888
      8.12063      1.28796      3.14599         0.002042      0.011436      0.015379
      1.93792      2.67201     12.99730         0.131845     -0.284859      0.040687
     -3.66926     11.64090     13.02485         0.106211     -0.067989     -0.009680
      5.39347      8.94786     12.81777        -0.048476      0.044816      0.001354
      1.48050      2.80767      1.57847         0.016163     -0.046177      0.003339
     10.55422      0.10383      1.36742        -0.043314      0.009905      0.007941
     -1.49817      5.22181      8.00195        -0.096047     -0.011786     -0.081621
      9.62258      3.91761      3.23762        -0.047891     -0.000770      0.031501
      5.10323      1.13486      3.31977         0.026175     -0.013127     -0.010089
      1.71034      5.13303     11.19094         0.004303     -0.014287      0.078070
      8.39442      1.09313      6.23341         0.000477      0.031045     -0.004521
     -1.53594     10.64209      8.16093         0.019054      0.016471      0.025331
      5.16958      6.62878      3.19672         0.002394      0.061800     -0.033327
      1.77630     10.62009     11.08605        -0.012550      0.013854      0.034352
     -2.75071      7.82933     11.15262         0.053022      0.027076     -0.017567
      8.37429      6.53377      6.40478         0.012290     -0.040170      0.031944
     -1.41077      5.07273     11.16863        -0.219041      0.429801     -0.020982
      5.30224      1.30975      6.53780         0.315055     -0.209395      0.224834
      5.27330      6.61937      6.43155         0.642212      0.143607      0.392325
     -3.04205      7.90023      8.06728         0.022102      0.209572     -0.286350
      3.65596      3.89385      3.29775        -0.164424     -0.641108     -0.317841
      3.22847      7.86667     11.08361        -0.031150      0.843284      0.281760
      9.92916      3.85214      6.31650        -0.356871     -0.379188      0.253713
     -4.05888     11.83706      1.70410         0.029759      0.190126     -0.017593
      1.58350      5.16767      7.94426        -0.911409     -0.058882     -0.963700
      1.55329     10.45840      7.86405        -0.209076      0.188996     -0.092576
     -5.11610      8.98271     12.99163        -0.009344     -0.022455     -0.257775
      8.30183      6.67166      3.22182         0.436962     -0.466564     -0.017627
     10.93838     -0.08100     12.69527        -0.127121     -0.236641     -0.359586
     11.99302      2.76630      1.40403         0.043072     -0.013740      0.317505
     11.91593      1.25876      1.51006         0.008407      0.069849     -0.024806
     -1.35669      8.80550     11.15740        -0.038913     -0.073072     -0.003803
      0.01983      5.39947     11.56341         0.072938     -0.013699     -0.002983
     -1.95311      6.86652      7.70902         0.020774     -0.054554      0.004658
      2.12909      6.55211      7.46323         0.032002      0.006260      0.010083
      6.77822      1.53116      6.84285        -0.212670     -0.013893     -0.034919
      5.15884     10.64363     12.37764        -0.021050      0.045580      0.016908
      6.59284      9.18579      1.54280         0.429540     -0.014875      0.014586
     -5.03381     10.48907     12.87779        -0.005873     -0.033493      0.011592
      8.25003      2.91745      3.28863         0.019717      0.006270      0.002488
      4.72452      5.24118      6.90822        -0.132846     -0.195331      0.014267
      4.49010      2.71847      2.84610        -0.206555      0.334916      0.095737
      2.38610      9.03413     11.55135         0.297118     -0.470759     -0.128593
      0.08685     10.25254      7.53520         0.170989     -0.001138      0.014680
      8.78523      4.85037      6.71383         0.009250      0.021737      0.006316
      0.28565      2.55394     12.86379        -0.269934      0.012344     -0.014633
      1.72216      1.11509      2.02147         0.042142     -0.065149     -0.003358
      6.86459      6.36702      2.85204        -0.218029     -0.006912     -0.033885
     10.98380      3.50339      2.25057         0.141396     -0.088672     -0.109642
     -2.30580     10.95285     12.32347        -0.116629      0.039214      0.087017
     -1.86822      3.76259     11.85703        -0.017738     -0.173985      0.110276
     11.14404      4.11406      7.18832         0.189856      0.099081      0.166059
      4.46144      7.69904      7.19692        -0.078652      0.019556      0.033805
      4.70783      0.15908      7.31048         0.014165      0.093744     -0.061652
      4.67453      7.99848     11.50405        -0.099092     -0.057662     -0.053170
      4.47766      7.93215      2.40658        -0.012597     -0.120499      0.094247
      3.83091      0.02340      2.86884        -0.013237     -0.021173      0.004501
     -4.28282      7.63635      7.20950         0.084950      0.021841      0.043729
      2.38651      3.81682     11.97532         0.005112      0.141867     -0.123687
      2.20624      3.77175      2.87447         0.243500      0.074958      0.115233
      3.04996     11.73125     11.52337         0.148559      0.044430      0.112794
      8.75642      7.99226      2.54654         0.024807      0.085855     -0.041666
      2.16682     11.62060      7.12197        -0.010358     -0.094935      0.050183
      2.40536      4.08761      7.18377        -0.078673      0.060465      0.083133
     -4.10955      8.23421     12.15404        -0.113793      0.067428      0.096830
      9.19351      0.78582      2.08230         0.026054     -0.003784     -0.034063
     -0.21333      3.22419      1.67872        -0.131048     -0.022671     -0.043285
      0.24860     10.87399     11.72080        -0.074040     -0.016812     -0.012066
     -2.36459      6.16537     11.59811         0.188754     -0.251092     -0.057237
      0.15829      5.04767      7.44508         0.795119      0.032987      0.211464
      2.30296      9.16137      7.33369         0.109602     -0.206450      0.005917
      4.55010      2.60976      7.04394        -0.214202      0.377497     -0.037389
      7.08715      8.53048     12.72702         0.097977      0.010264      0.034044
      4.33561     10.47925      1.84187         0.032913     -0.109606     -0.014574
      2.55439      1.27308     12.56383        -0.097307      0.247591      0.017213
      9.23140      5.56941      2.75022        -0.258538      0.344478      0.078255
      6.70176      6.74594      6.89519        -0.483033     -0.017795     -0.127223
      6.63233      0.87553      2.68605        -0.029636     -0.001385     -0.003744
     -2.53360      9.28689      7.70959        -0.082613     -0.181074      0.028019
      2.62703      6.56849     11.51755        -0.166618     -0.369325      0.065474
      4.27033      5.18525      2.85713         0.120812      0.248878     -0.052648
     11.70085      1.24710     12.41212         0.118627      0.226055      0.009118
     -4.82783     10.50997      1.99013        -0.070087     -0.134219      0.013899
      9.42440      2.45193      6.62374         0.111676      0.274358     -0.052665
     11.71836      3.05791     14.39089        -0.029795      0.037868     -0.133707
     -1.52950     11.04629      9.79099        -0.004857      0.007058     -0.058044
     -1.49940      4.80075      9.67185         0.013701     -0.021735      0.039814
      3.23663      7.86536      9.49891        -0.021204     -0.045871     -0.235192
      5.01052      1.19672      5.07156        -0.040461      0.000645     -0.166203
      4.71126      8.59194     14.33111        -0.019751     -0.017795     -0.027341
     -3.47984     11.81176      0.31527        -0.016294     -0.020000      0.012301
     10.30152      4.07264      4.87181         0.055094      0.073032     -0.317449
      5.05792      6.78603      4.96945        -0.061456      0.011292     -0.328507
     -3.43251      7.75819      9.52269        -0.038020     -0.028682      0.207591
      1.77240      5.00590      9.40335         0.110189     -0.052535      0.681899
      3.63305      3.91093      4.88142         0.011164      0.034802      0.211805
     10.35402     -0.06112     14.07825        -0.055069      0.020363      0.242069
     -4.84037      8.70085      0.01075         0.032585     -0.031343      0.087656
      8.39662      0.64889      4.61377        -0.005007     -0.024813     -0.009050
      1.84328     10.53981      9.33351         0.012067     -0.017823      0.021548
      2.16145      3.17202      0.06554         0.011516      0.020606     -0.020874
      8.43569      6.90500      4.72120        -0.007555      0.010780     -0.028831
 -----------------------------------------------------------------------------------
    total drift:                                0.249724     -0.219477      0.294090


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.61624079 eV

  energy  without entropy=    -1006.61624079  energy(sigma->0) =    -1006.61624079
 
 d Force =-0.3993885E-01[-0.102E+00, 0.222E-01]  d Energy =-0.4117491E-01 0.124E-02
 d Force = 0.9235892E+01[ 0.884E+01, 0.963E+01]  d Ewald  = 0.9730435E+01-0.495E+00


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


    POTLOK:  cpu time      2.2641: real time      2.2701


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


 stress matrix after NEB project (eV)
     -3.76281      1.48452     -0.78727
      1.48603     -0.88590     -1.51173
     -0.78699     -1.51394      3.38832
  FORCES: max atom, RMS     1.327725    0.309755
  FORCE total and by dimension    3.233934    0.963700
  Stress total and by dimension    6.054158    3.762809
 Steepest descent step on ions:
 trial-energy change:    0.041175  1 .order    0.041280   -0.022937    0.105498
  (g-gl).g = 0.229E-01      g.g   = 0.229E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.222E-01   g(Stress)= 0.725E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.17931  (harmonic =   0.17859) maximal distance =0.00149590
 next E    = -1006.659473   (d E  =  -0.00206)


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


    WAVPRE:  cpu time      0.0196: real time      0.0198
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46124.12 KBytes
  max/ min on nodes  :       1728.82       1040.64

    ORTHCH:  cpu time      0.1643: real time      0.1647
    POTLOK:  cpu time      2.3162: real time      2.3227
    EDDIAG:  cpu time      0.5015: real time      0.5026
     LOOP+:  cpu time    536.1176: real time    537.8369


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




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


    TRIAL :  cpu time      2.5383: real time      2.5453
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5456: real time      2.5527

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) :-0.6590896E-02  (-0.4265681E+00)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2804335 magnetization      -0.0127584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64628.98753125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99887544
  PAW double counting   =     84576.87317863   -92010.40803471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.95521366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.62282365 eV

  energy without entropy =    -1006.62282365  energy(sigma->0) =    -1006.62282365


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




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


    TRIAL :  cpu time      3.5727: real time      3.5824
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5740: real time      3.5838

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.4601494E-01  (-0.4601492E-01)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2804335 magnetization      -0.0127584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64628.98753125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99887544
  PAW double counting   =     84576.87317863   -92010.40803471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.00122860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66883860 eV

  energy without entropy =    -1006.66883860  energy(sigma->0) =    -1006.66883860


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




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


    TRIAL :  cpu time      3.3994: real time      3.4089
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4005: real time      3.4103

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.1019572E-02  (-0.1019572E-02)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2804335 magnetization      -0.0127584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64628.98753125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99887544
  PAW double counting   =     84576.87317863   -92010.40803471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.00224817
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66985817 eV

  energy without entropy =    -1006.66985817  energy(sigma->0) =    -1006.66985817


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




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


    TRIAL :  cpu time      3.4548: real time      3.4642
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4560: real time      3.4654

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.9333096E-04  (-0.9333150E-04)
 number of electron     770.9999981 magnetization       1.0000000
 augmentation part      164.2804335 magnetization      -0.0127584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64628.98753125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99887544
  PAW double counting   =     84576.87317863   -92010.40803471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.00234150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66995150 eV

  energy without entropy =    -1006.66995150  energy(sigma->0) =    -1006.66995150


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




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


    TRIAL :  cpu time      2.9881: real time      2.9962
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1734: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      3.1626: real time      3.1715

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.9609270E-05  (-0.9607974E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2839840 magnetization      -0.0119959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64628.98753125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99887544
  PAW double counting   =     84576.87317863   -92010.40803471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.00235111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66996111 eV

  energy without entropy =    -1006.66996111  energy(sigma->0) =    -1006.66996111


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




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


    POTLOK:  cpu time      0.4728: real time      0.4742
    SETDIJ:  cpu time      1.7835: real time      1.7887
    TRIAL :  cpu time      1.9170: real time      1.9223
    CORREC:  cpu time      3.1556: real time      3.1635
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.4888: real time      7.5089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2012757E-01  (-0.9595306E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2911887 magnetization      -0.0117629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64628.67464301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86485055
  PAW double counting   =     84590.68079805   -92024.49775912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.87898190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64983355 eV

  energy without entropy =    -1006.64983355  energy(sigma->0) =    -1006.64983355


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




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


    POTLOK:  cpu time      0.4838: real time      0.4850
    SETDIJ:  cpu time      1.7927: real time      1.7970
    TRIAL :  cpu time      1.8169: real time      1.8215
    CORREC:  cpu time      3.1637: real time      3.1716
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.4107: real time      7.4292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9253549E-03  (-0.5701784E-02)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2853167 magnetization      -0.0115247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64630.17185163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.93020120
  PAW double counting   =     84591.78716633   -92026.26533243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21799.78684425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65075890 eV

  energy without entropy =    -1006.65075890  energy(sigma->0) =    -1006.65075890


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




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


    POTLOK:  cpu time      0.4547: real time      0.4582
    SETDIJ:  cpu time      1.8490: real time      1.8534
    TRIAL :  cpu time      1.8223: real time      1.8270
    CORREC:  cpu time      3.1665: real time      3.1744
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.4463: real time      7.4674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5687638E-02  (-0.6599203E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2858248 magnetization      -0.0121680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.94991381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97882105
  PAW double counting   =     84586.27333259   -92019.87689597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.93769229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65644654 eV

  energy without entropy =    -1006.65644654  energy(sigma->0) =    -1006.65644654


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




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


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.8593: real time      1.8638
    TRIAL :  cpu time      1.8153: real time      1.8198
    CORREC:  cpu time      3.1553: real time      3.1631
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.4389: real time      7.4575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6954077E-03  (-0.4910005E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2906724 magnetization      -0.0125122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.63176805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97091823
  PAW double counting   =     84585.63140036   -92019.18955697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.29403740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65714195 eV

  energy without entropy =    -1006.65714195  energy(sigma->0) =    -1006.65714195


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




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


    POTLOK:  cpu time      0.5182: real time      0.5194
    SETDIJ:  cpu time      1.8471: real time      1.8515
    TRIAL :  cpu time      1.9536: real time      1.9587
    CORREC:  cpu time      3.2645: real time      3.2727
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.7585: real time      7.7781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5183876E-03  (-0.6591037E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2904511 magnetization      -0.0125338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64630.05233949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98828865
  PAW double counting   =     84586.29123972   -92020.25037962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.49037148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65766033 eV

  energy without entropy =    -1006.65766033  energy(sigma->0) =    -1006.65766033


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




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


    POTLOK:  cpu time      0.4905: real time      0.4917
    SETDIJ:  cpu time      1.8322: real time      1.8366
    TRIAL :  cpu time      1.9027: real time      1.9075
    CORREC:  cpu time      3.1496: real time      3.1575
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5264: real time      7.5455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7050455E-03  (-0.2716540E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2895909 magnetization      -0.0122327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.46181742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96447078
  PAW double counting   =     84586.13005549   -92020.04293334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.10404277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65836538 eV

  energy without entropy =    -1006.65836538  energy(sigma->0) =    -1006.65836538


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




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


    POTLOK:  cpu time      0.4705: real time      0.4717
    SETDIJ:  cpu time      1.8534: real time      1.8579
    TRIAL :  cpu time      1.8627: real time      1.8675
    CORREC:  cpu time      3.2529: real time      3.2610
    CHARGE:  cpu time      0.1801: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      7.6207: real time      7.6400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2851789E-03  (-0.3641177E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2870983 magnetization      -0.0118119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.40057735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96178115
  PAW double counting   =     84586.28874635   -92020.18306359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.18143900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65865056 eV

  energy without entropy =    -1006.65865056  energy(sigma->0) =    -1006.65865056


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




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


    POTLOK:  cpu time      0.4722: real time      0.4734
    SETDIJ:  cpu time      1.8463: real time      1.8507
    TRIAL :  cpu time      1.8528: real time      1.8575
    CORREC:  cpu time      3.1628: real time      3.1706
    CHARGE:  cpu time      0.1640: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.4990: real time      7.5179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3617415E-03  (-0.2216132E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2837601 magnetization      -0.0119116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.46133980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96436118
  PAW double counting   =     84586.57433326   -92020.39493289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.19733594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65901230 eV

  energy without entropy =    -1006.65901230  energy(sigma->0) =    -1006.65901230


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




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


    POTLOK:  cpu time      0.5360: real time      0.5374
    SETDIJ:  cpu time      1.9126: real time      1.9172
    TRIAL :  cpu time      1.8206: real time      1.8254
    CORREC:  cpu time      3.2009: real time      3.2089
    CHARGE:  cpu time      0.1582: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6294: real time      7.6489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2196855E-03  (-0.1215232E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2831120 magnetization      -0.0123006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.20657459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95501889
  PAW double counting   =     84586.29479506   -92019.90232119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.65605204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65923198 eV

  energy without entropy =    -1006.65923198  energy(sigma->0) =    -1006.65923198


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




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


    POTLOK:  cpu time      0.4908: real time      0.4920
    SETDIJ:  cpu time      1.8412: real time      1.8455
    TRIAL :  cpu time      1.8136: real time      1.8183
    CORREC:  cpu time      3.2279: real time      3.2358
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.5368: real time      7.5556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179670E-03  (-0.1167373E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2848962 magnetization      -0.0127404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.21673568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95634472
  PAW double counting   =     84586.12454094   -92019.70703485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.67236696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65934995 eV

  energy without entropy =    -1006.65934995  energy(sigma->0) =    -1006.65934995


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




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


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8208: real time      1.8251
    TRIAL :  cpu time      1.8393: real time      1.8439
    CORREC:  cpu time      3.2904: real time      3.2984
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.5673: real time      7.5861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158238E-03  (-0.1063078E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2847956 magnetization      -0.0128933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.44627000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96787428
  PAW double counting   =     84585.83353621   -92019.56052187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.30998628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65946578 eV

  energy without entropy =    -1006.65946578  energy(sigma->0) =    -1006.65946578


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




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


    POTLOK:  cpu time      0.4838: real time      0.4849
    SETDIJ:  cpu time      1.8109: real time      1.8151
    TRIAL :  cpu time      1.8165: real time      1.8211
    CORREC:  cpu time      3.1885: real time      3.1963
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.4597: real time      7.4781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125613E-03  (-0.4842704E-04)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2850357 magnetization      -0.0126033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.28877799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96467043
  PAW double counting   =     84585.02063323   -92018.70346002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.50854587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65957834 eV

  energy without entropy =    -1006.65957834  energy(sigma->0) =    -1006.65957834


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




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


    POTLOK:  cpu time      0.5333: real time      0.5345
    SETDIJ:  cpu time      1.8403: real time      1.8516
    TRIAL :  cpu time      1.9515: real time      1.9564
    CORREC:  cpu time      3.2107: real time      3.2186
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.6927: real time      7.7189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4552351E-04  (-0.3614099E-04)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2851091 magnetization      -0.0123189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.33328117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96765331
  PAW double counting   =     84584.75405831   -92018.45897432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.44498187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65962386 eV

  energy without entropy =    -1006.65962386  energy(sigma->0) =    -1006.65962386


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




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


    POTLOK:  cpu time      0.4762: real time      0.4774
    SETDIJ:  cpu time      1.8266: real time      1.8309
    TRIAL :  cpu time      1.9084: real time      1.9131
    CORREC:  cpu time      3.1527: real time      3.1604
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5156: real time      7.5343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3163441E-04  (-0.2853012E-04)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2842207 magnetization      -0.0123014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.42255536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97162129
  PAW double counting   =     84584.66026542   -92018.38936313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.33552560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65965549 eV

  energy without entropy =    -1006.65965549  energy(sigma->0) =    -1006.65965549


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




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


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8683: real time      1.8727
    TRIAL :  cpu time      1.9344: real time      1.9393
    CORREC:  cpu time      3.2753: real time      3.2833
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.6905: real time      7.7096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2520229E-04  (-0.1071941E-04)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2841534 magnetization      -0.0124694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.34403190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96857505
  PAW double counting   =     84584.47146111   -92018.13496214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.47662470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65968070 eV

  energy without entropy =    -1006.65968070  energy(sigma->0) =    -1006.65968070


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




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


    POTLOK:  cpu time      0.4665: real time      0.4677
    SETDIJ:  cpu time      1.8333: real time      1.8382
    TRIAL :  cpu time      1.9194: real time      1.9249
    CORREC:  cpu time      3.1757: real time      3.1835
    EDDIAG:  cpu time      0.5071: real time      0.5086
    CHARGE:  cpu time      0.1724: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      8.0758: real time      8.0971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8556293E-05  (-0.8842430E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2842420 magnetization      -0.0126511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16363094
  Ewald energy   TEWEN  =     -4910.58457066
  -Hartree energ DENC   =    -64629.36055822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96900387
  PAW double counting   =     84584.49596700   -92018.15669378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.46331000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65968925 eV

  energy without entropy =    -1006.65968925  energy(sigma->0) =    -1006.65968925


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


  average scaling for gradient   0.3770


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0669       2 -53.6110       3 -53.6405       4 -55.0870       5 -55.0884
       6 -50.9499       7 -51.6364       8 -51.0319       9 -51.6234      10-104.3620
      11-105.3249      12-105.3457      13-104.4018      14-106.3050      15-105.3211
      16-105.2262      17-105.7415      18-105.4236      19-105.3226      20-105.7414
      21-105.1882      22-105.1951      23-106.4376      24 -85.3707      25 -85.5351
      26 -86.5941      27 -85.0020      28 -85.5064      29 -85.4828      30 -85.2808
      31 -84.9436      32 -86.5855      33 -85.5048      34 -84.9053      35 -85.4363
      36 -84.9336      37 -84.9565      38-124.8528      39-123.2343      40-125.5186
      41-125.4666      42-127.4567      43-125.6098      44-125.0540      45-124.9280
      46-124.7996      47-123.3521      48-127.4547      49-125.4223      50-125.3889
      51-125.5175      52-126.0190      53-124.9003      54-125.0779      55-125.5897
      56-125.1843      57-122.9772      58-126.1812      59-125.5952      60-127.3643
      61-125.4370      62-125.3701      63-123.6849      64-125.0076      65-125.4399
      66-123.6642      67-125.4027      68-124.9987      69-126.2351      70-125.4625
      71-127.3577      72-125.1017      73-123.0464      74-125.1371      75-123.1437
      76-125.2763      77-126.3807      78-126.8206      79-126.8207      80-125.0873
      81-123.2812      82-123.2385      83-125.3365      84-126.4242      85-123.1983
      86-125.1805      87-125.5562      88-125.5768      89-126.0013      90-126.0148
      91-125.4317      92-125.9419      93-123.2054      94-125.6893      95-126.9618
      96-125.5677      97-123.5606      98-124.8461      99-125.2969     100-126.3967
     101-125.0546     102-126.3907     103-126.9749     104-124.8557     105-125.9137
     106-123.2736     107-125.5478     108-123.5454     109-125.7491
 
 
 
 E-fermi :   1.1952     XC(G=0):  -6.6002     alpha+bet : -6.0218

 Fermi energy:         1.1952052449

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0415      1.00000
      2    -141.0374      1.00000
      3    -139.5850      1.00000
      4    -139.5552      1.00000
      5    -137.5684      1.00000
      6    -137.5555      1.00000
      7    -136.9649      1.00000
      8    -136.8835      1.00000
      9    -113.3725      1.00000
     10    -107.2621      1.00000
     11    -107.1291      1.00000
     12    -106.5654      1.00000
     13    -106.5634      1.00000
     14    -106.2476      1.00000
     15    -106.1698      1.00000
     16    -106.1484      1.00000
     17    -106.1476      1.00000
     18    -106.1452      1.00000
     19    -106.0467      1.00000
     20    -106.0208      1.00000
     21    -106.0080      1.00000
     22    -105.2235      1.00000
     23    -105.1823      1.00000
     24     -95.2837      1.00000
     25     -95.2789      1.00000
     26     -95.2607      1.00000
     27     -95.2605      1.00000
     28     -95.2379      1.00000
     29     -95.2334      1.00000
     30     -93.8154      1.00000
     31     -93.8133      1.00000
     32     -93.7854      1.00000
     33     -93.7832      1.00000
     34     -93.7807      1.00000
     35     -93.7503      1.00000
     36     -91.8360      1.00000
     37     -91.8247      1.00000
     38     -91.7631      1.00000
     39     -91.7536      1.00000
     40     -91.7505      1.00000
     41     -91.7410      1.00000
     42     -91.1921      1.00000
     43     -91.1792      1.00000
     44     -91.1689      1.00000
     45     -91.1082      1.00000
     46     -91.0970      1.00000
     47     -91.0888      1.00000
     48     -69.3246      1.00000
     49     -69.2982      1.00000
     50     -69.2578      1.00000
     51     -67.0109      1.00000
     52     -66.9920      1.00000
     53     -66.9714      1.00000
     54     -66.8774      1.00000
     55     -66.8512      1.00000
     56     -66.8462      1.00000
     57     -66.3414      1.00000
     58     -66.3386      1.00000
     59     -66.2965      1.00000
     60     -66.2955      1.00000
     61     -66.2426      1.00000
     62     -66.2425      1.00000
     63     -66.0046      1.00000
     64     -65.9901      1.00000
     65     -65.9324      1.00000
     66     -65.9234      1.00000
     67     -65.9082      1.00000
     68     -65.9071      1.00000
     69     -65.9013      1.00000
     70     -65.8974      1.00000
     71     -65.8934      1.00000
     72     -65.8879      1.00000
     73     -65.8842      1.00000
     74     -65.8644      1.00000
     75     -65.8422      1.00000
     76     -65.8333      1.00000
     77     -65.8289      1.00000
     78     -65.8157      1.00000
     79     -65.7950      1.00000
     80     -65.7776      1.00000
     81     -65.7717      1.00000
     82     -65.7675      1.00000
     83     -65.7559      1.00000
     84     -65.7149      1.00000
     85     -65.7057      1.00000
     86     -65.6764      1.00000
     87     -64.9943      1.00000
     88     -64.9556      1.00000
     89     -64.9541      1.00000
     90     -64.9169      1.00000
     91     -64.9066      1.00000
     92     -64.8632      1.00000
     93     -26.2343      1.00000
     94     -25.8778      1.00000
     95     -25.2138      1.00000
     96     -25.0806      1.00000
     97     -24.8780      1.00000
     98     -24.8469      1.00000
     99     -24.8395      1.00000
    100     -24.7921      1.00000
    101     -24.5600      1.00000
    102     -24.4386      1.00000
    103     -24.4169      1.00000
    104     -24.3759      1.00000
    105     -24.2775      1.00000
    106     -24.2505      1.00000
    107     -24.2192      1.00000
    108     -23.9042      1.00000
    109     -23.7837      1.00000
    110     -23.4475      1.00000
    111     -23.1763      1.00000
    112     -23.1408      1.00000
    113     -23.1270      1.00000
    114     -23.1048      1.00000
    115     -22.9845      1.00000
    116     -22.9516      1.00000
    117     -22.9334      1.00000
    118     -22.9190      1.00000
    119     -22.4265      1.00000
    120     -22.4102      1.00000
    121     -22.3695      1.00000
    122     -22.3226      1.00000
    123     -22.2900      1.00000
    124     -22.2846      1.00000
    125     -22.2448      1.00000
    126     -22.2172      1.00000
    127     -22.1989      1.00000
    128     -22.1948      1.00000
    129     -22.1808      1.00000
    130     -22.1503      1.00000
    131     -22.1239      1.00000
    132     -22.0855      1.00000
    133     -22.0677      1.00000
    134     -22.0514      1.00000
    135     -22.0375      1.00000
    136     -22.0265      1.00000
    137     -21.9536      1.00000
    138     -21.9298      1.00000
    139     -21.8247      1.00000
    140     -21.7831      1.00000
    141     -21.7695      1.00000
    142     -21.7289      1.00000
    143     -21.7053      1.00000
    144     -21.6654      1.00000
    145     -21.6476      1.00000
    146     -21.6276      1.00000
    147     -21.6122      1.00000
    148     -21.5892      1.00000
    149     -21.4718      1.00000
    150     -21.4413      1.00000
    151     -20.5748      1.00000
    152     -20.4977      1.00000
    153     -20.4472      1.00000
    154     -20.4095      1.00000
    155     -19.8382      1.00000
    156     -19.8137      1.00000
    157     -19.5903      1.00000
    158     -19.5458      1.00000
    159     -19.4324      1.00000
    160     -19.3678      1.00000
    161     -19.3553      1.00000
    162     -19.2934      1.00000
    163     -19.2304      1.00000
    164     -19.1577      1.00000
    165     -14.7570      1.00000
    166     -13.8637      1.00000
    167     -13.5553      1.00000
    168     -13.1546      1.00000
    169     -13.0362      1.00000
    170     -12.8296      1.00000
    171     -12.5934      1.00000
    172     -12.5562      1.00000
    173     -12.1544      1.00000
    174     -11.9596      1.00000
    175     -11.9374      1.00000
    176     -11.7914      1.00000
    177     -11.7487      1.00000
    178     -11.6339      1.00000
    179     -11.5539      1.00000
    180     -11.3672      1.00000
    181     -11.1067      1.00000
    182     -10.8760      1.00000
    183     -10.6013      1.00000
    184     -10.4483      1.00000
    185     -10.4382      1.00000
    186     -10.3639      1.00000
    187     -10.2452      1.00000
    188     -10.0730      1.00000
    189     -10.0629      1.00000
    190      -9.9762      1.00000
    191      -9.8675      1.00000
    192      -9.7639      1.00000
    193      -9.7087      1.00000
    194      -9.6673      1.00000
    195      -9.6174      1.00000
    196      -9.5993      1.00000
    197      -9.5494      1.00000
    198      -9.5264      1.00000
    199      -9.3887      1.00000
    200      -9.3399      1.00000
    201      -9.3099      1.00000
    202      -9.2943      1.00000
    203      -9.1989      1.00000
    204      -9.1505      1.00000
    205      -9.0811      1.00000
    206      -8.9974      1.00000
    207      -8.9113      1.00000
    208      -8.8902      1.00000
    209      -8.8679      1.00000
    210      -8.8373      1.00000
    211      -8.7553      1.00000
    212      -8.6959      1.00000
    213      -8.6809      1.00000
    214      -8.5977      1.00000
    215      -8.5540      1.00000
    216      -8.5413      1.00000
    217      -8.4814      1.00000
    218      -8.4215      1.00000
    219      -8.3587      1.00000
    220      -8.3329      1.00000
    221      -8.2999      1.00000
    222      -8.2376      1.00000
    223      -8.1238      1.00000
    224      -8.0413      1.00000
    225      -7.9631      1.00000
    226      -7.9145      1.00000
    227      -7.8620      1.00000
    228      -7.5027      1.00000
    229      -7.4841      1.00000
    230      -7.4581      1.00000
    231      -7.4504      1.00000
    232      -7.2100      1.00000
    233      -7.1589      1.00000
    234      -7.1062      1.00000
    235      -7.0943      1.00000
    236      -7.0437      1.00000
    237      -7.0172      1.00000
    238      -6.9441      1.00000
    239      -6.9074      1.00000
    240      -6.8637      1.00000
    241      -6.8355      1.00000
    242      -6.7000      1.00000
    243      -6.6651      1.00000
    244      -6.6451      1.00000
    245      -6.6184      1.00000
    246      -6.5485      1.00000
    247      -6.5290      1.00000
    248      -6.4727      1.00000
    249      -6.4095      1.00000
    250      -6.3425      1.00000
    251      -6.3265      1.00000
    252      -6.3167      1.00000
    253      -6.2923      1.00000
    254      -6.2756      1.00000
    255      -6.2083      1.00000
    256      -6.1845      1.00000
    257      -6.1699      1.00000
    258      -6.1170      1.00000
    259      -6.1013      1.00000
    260      -6.0877      1.00000
    261      -6.0670      1.00000
    262      -6.0366      1.00000
    263      -6.0326      1.00000
    264      -6.0035      1.00000
    265      -5.9857      1.00000
    266      -5.9421      1.00000
    267      -5.9151      1.00000
    268      -5.9054      1.00000
    269      -5.8886      1.00000
    270      -5.8566      1.00000
    271      -5.8139      1.00000
    272      -5.7916      1.00000
    273      -5.7495      1.00000
    274      -5.6998      1.00000
    275      -5.6855      1.00000
    276      -5.6749      1.00000
    277      -5.6645      1.00000
    278      -5.6508      1.00000
    279      -5.6368      1.00000
    280      -5.6247      1.00000
    281      -5.6016      1.00000
    282      -5.5980      1.00000
    283      -5.5773      1.00000
    284      -5.5234      1.00000
    285      -5.5009      1.00000
    286      -5.4915      1.00000
    287      -5.4744      1.00000
    288      -5.4478      1.00000
    289      -5.4113      1.00000
    290      -5.4045      1.00000
    291      -5.3689      1.00000
    292      -5.3457      1.00000
    293      -5.3420      1.00000
    294      -5.2883      1.00000
    295      -5.2421      1.00000
    296      -5.2325      1.00000
    297      -5.2044      1.00000
    298      -5.1952      1.00000
    299      -5.1585      1.00000
    300      -5.1382      1.00000
    301      -5.1172      1.00000
    302      -5.0706      1.00000
    303      -5.0459      1.00000
    304      -4.9811      1.00000
    305      -4.9526      1.00000
    306      -4.9429      1.00000
    307      -4.9345      1.00000
    308      -4.9272      1.00000
    309      -4.8777      1.00000
    310      -4.8674      1.00000
    311      -4.8168      1.00000
    312      -4.8034      1.00000
    313      -4.5426      1.00000
    314      -4.5392      1.00000
    315      -4.5078      1.00000
    316      -4.4985      1.00000
    317      -4.4662      1.00000
    318      -4.3741      1.00000
    319      -4.3368      1.00000
    320      -4.3040      1.00000
    321      -4.2686      1.00000
    322      -4.2582      1.00000
    323      -4.2345      1.00000
    324      -4.2178      1.00000
    325      -4.1753      1.00000
    326      -4.1665      1.00000
    327      -4.1378      1.00000
    328      -4.1219      1.00000
    329      -4.0317      1.00000
    330      -4.0074      1.00000
    331      -3.9995      1.00000
    332      -3.9775      1.00000
    333      -3.9444      1.00000
    334      -3.9119      1.00000
    335      -3.9013      1.00000
    336      -3.8942      1.00000
    337      -3.8455      1.00000
    338      -3.8007      1.00000
    339      -3.7895      1.00000
    340      -3.7702      1.00000
    341      -3.7117      1.00000
    342      -3.6825      1.00000
    343      -3.6729      1.00000
    344      -3.6409      1.00000
    345      -3.6027      1.00000
    346      -3.5857      1.00000
    347      -3.5623      1.00000
    348      -3.5533      1.00000
    349      -3.5465      1.00000
    350      -3.5067      1.00000
    351      -3.4953      1.00000
    352      -3.4757      1.00000
    353      -3.4628      1.00000
    354      -3.4384      1.00000
    355      -3.4195      1.00000
    356      -3.3813      1.00000
    357      -3.3763      1.00000
    358      -3.3470      1.00000
    359      -3.3282      1.00000
    360      -3.2784      1.00000
    361      -3.2420      1.00000
    362      -3.2308      1.00000
    363      -3.2047      1.00000
    364      -3.1402      1.00000
    365      -2.9651      1.00000
    366      -2.9309      1.00000
    367      -2.8731      1.00000
    368      -2.8593      1.00000
    369      -2.7783      1.00000
    370      -2.7415      1.00000
    371      -2.5163      1.00000
    372      -2.4672      1.00000
    373      -2.2477      1.00000
    374      -2.2109      1.00000
    375      -2.0667      1.00000
    376      -1.9943      1.00000
    377      -1.9731      1.00000
    378      -1.9421      1.00000
    379      -1.8846      1.00000
    380      -1.8701      1.00000
    381      -0.0430      1.00000
    382      -0.0378      1.00000
    383      -0.0086      1.00000
    384       0.0085      1.00000
    385       0.0561      1.00000
    386       0.8045      1.00000
    387       3.2275      0.00000
    388       3.8423      0.00000
    389       4.0978      0.00000
    390       4.2745      0.00000
    391       4.3508      0.00000
    392       4.5610      0.00000
    393       4.7609      0.00000
    394       4.8804      0.00000
    395       4.9620      0.00000
    396       5.0856      0.00000
    397       5.1648      0.00000
    398       5.3211      0.00000
    399       5.3678      0.00000
    400       5.4395      0.00000
    401       5.4550      0.00000
    402       5.4986      0.00000
    403       5.5147      0.00000
    404       5.6484      0.00000
    405       5.6811      0.00000
    406       5.7494      0.00000
    407       5.7763      0.00000
    408       5.7958      0.00000
    409       5.8567      0.00000
    410       5.9024      0.00000
    411       5.9393      0.00000
    412       6.0899      0.00000
    413       6.1419      0.00000
    414       6.1847      0.00000
    415       6.2092      0.00000
    416       6.2701      0.00000
    417       6.2964      0.00000
    418       6.3650      0.00000
    419       6.4270      0.00000
    420       6.4806      0.00000
    421       6.5452      0.00000
    422       6.5914      0.00000
    423       6.6327      0.00000
    424       6.7048      0.00000
    425       6.7597      0.00000
    426       6.7819      0.00000
    427       6.8071      0.00000
    428       6.8281      0.00000
    429       6.8701      0.00000
    430       6.8950      0.00000
    431       6.9349      0.00000
    432       6.9728      0.00000
    433       7.0039      0.00000
    434       7.0421      0.00000
    435       7.0700      0.00000
    436       7.1023      0.00000
    437       7.1195      0.00000
    438       7.1330      0.00000
    439       7.1477      0.00000
    440       7.1717      0.00000
    441       7.2380      0.00000
    442       7.2439      0.00000
    443       7.2731      0.00000
    444       7.2867      0.00000
    445       7.2883      0.00000
    446       7.3325      0.00000
    447       7.3863      0.00000
    448       7.4036      0.00000
    449       7.4238      0.00000
    450       7.4303      0.00000
    451       7.4377      0.00000
    452       7.4606      0.00000
    453       7.4902      0.00000
    454       7.5401      0.00000
    455       7.5593      0.00000
    456       7.6079      0.00000
    457       7.6363      0.00000
    458       7.6663      0.00000
    459       7.6935      0.00000
    460       7.7185      0.00000
    461       7.7240      0.00000
    462       7.7660      0.00000
    463       7.7800      0.00000
    464       7.8163      0.00000
    465       7.8293      0.00000
    466       7.8588      0.00000
    467       7.9019      0.00000
    468       7.9150      0.00000
    469       7.9166      0.00000
    470       7.9660      0.00000
    471       7.9872      0.00000
    472       7.9968      0.00000
    473       8.0454      0.00000
    474       8.0626      0.00000
    475       8.0951      0.00000
    476       8.1004      0.00000
    477       8.1290      0.00000
    478       8.1777      0.00000
    479       8.2039      0.00000
    480       8.2378      0.00000
    481       8.2788      0.00000
    482       8.3030      0.00000
    483       8.3420      0.00000
    484       8.3885      0.00000
    485       8.4160      0.00000
    486       8.4279      0.00000
    487       8.4569      0.00000
    488       8.4914      0.00000
    489       8.5114      0.00000
    490       8.5231      0.00000
    491       8.5483      0.00000
    492       8.6078      0.00000
    493       8.6393      0.00000
    494       8.6544      0.00000
    495       8.6681      0.00000
    496       8.7263      0.00000
    497       8.7539      0.00000
    498       8.7616      0.00000
    499       8.7983      0.00000
    500       8.8451      0.00000
    501       8.9114      0.00000
    502       8.9451      0.00000
    503       8.9725      0.00000
    504       8.9871      0.00000
    505       9.0204      0.00000
    506       9.0523      0.00000
    507       9.0978      0.00000
    508       9.1395      0.00000
    509       9.1696      0.00000
    510       9.1964      0.00000
    511       9.2470      0.00000
    512       9.2753      0.00000
    513       9.3056      0.00000
    514       9.3237      0.00000
    515       9.3423      0.00000
    516       9.4201      0.00000
    517       9.4558      0.00000
    518       9.4694      0.00000
    519       9.4899      0.00000
    520       9.5315      0.00000
 Fermi energy:         1.1952052449

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0413      1.00000
      2    -141.0375      1.00000
      3    -139.5851      1.00000
      4    -139.5552      1.00000
      5    -137.5684      1.00000
      6    -137.5555      1.00000
      7    -136.9650      1.00000
      8    -136.8835      1.00000
      9    -113.3491      1.00000
     10    -107.2619      1.00000
     11    -107.1291      1.00000
     12    -106.5654      1.00000
     13    -106.5634      1.00000
     14    -106.2476      1.00000
     15    -106.1698      1.00000
     16    -106.1484      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.024  15.929 -16.241   0.006   0.049  -0.009   0.005   0.044
 15.929   3.732  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.241  -6.566  15.471   0.000   0.017  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.830   0.001   0.023 -63.506   0.001
  0.049  -0.012   0.017   0.001 -72.822  -0.041   0.001 -63.499
 -0.009   0.005  -0.007   0.023  -0.041 -72.853   0.019  -0.035
  0.005  -0.000  -0.001 -63.506   0.001   0.019 -55.429   0.001
  0.044  -0.011   0.007   0.001 -63.499  -0.035   0.001 -55.423
 -0.009   0.005  -0.001   0.019  -0.035 -63.525   0.016  -0.029
  0.002  -0.002  -0.003   8.861  -0.001   0.012   5.251   0.002
  0.051   0.007  -0.039  -0.001   8.864  -0.023   0.002   5.250
 -0.024  -0.008   0.032   0.012  -0.023   8.848   0.008  -0.015
  0.026  -0.005   0.021  -0.012  -0.002   0.007  -0.010  -0.003
  0.001   0.000  -0.016   0.046   0.006  -0.002   0.039   0.006
  0.013  -0.002   0.013  -0.002   0.052   0.008  -0.001   0.045
 -0.047   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.008
 -0.012   0.003   0.002  -0.004   0.000  -0.013  -0.002  -0.000
 -0.016   0.007  -0.026   0.011  -0.005  -0.000   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.017   0.005  -0.040  -0.002   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.020  -0.044  -0.003   0.017
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.025
 -0.015   0.023  -0.019   0.011  -0.029   0.042   0.011  -0.028
 -0.015  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.001  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.011   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.981  15.912 -16.260   0.009   0.038  -0.002   0.008   0.033
 15.912   3.758  -6.483  -0.002  -0.006   0.001  -0.002  -0.004
-16.260  -6.483  15.933   0.006  -0.014   0.015   0.004  -0.008
  0.009  -0.002   0.006 -72.809   0.008   0.000 -63.495   0.004
  0.038  -0.006  -0.014   0.008 -72.814   0.002   0.004 -63.494
 -0.002   0.001   0.015   0.000   0.002 -72.818   0.004  -0.005
  0.008  -0.002   0.004 -63.495   0.004   0.004 -55.421   0.001
  0.033  -0.004  -0.008   0.004 -63.494  -0.005   0.001 -55.415
 -0.002   0.001   0.010   0.004  -0.005 -63.500   0.006  -0.010
  0.010   0.003  -0.006   8.844   0.037  -0.036   5.250   0.039
  0.015  -0.006   0.026   0.037   8.788   0.072   0.039   5.189
  0.001   0.001  -0.012  -0.036   0.072   8.817  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.012  -0.006
  0.007  -0.019   0.020   0.040   0.010  -0.006   0.037   0.009
  0.001   0.013  -0.015  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.000  -0.001  -0.011   0.001  -0.001
  0.026  -0.008  -0.036   0.007   0.002  -0.007   0.006   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.030
 -0.054   0.017   0.071   0.002   0.004  -0.026   0.001   0.004
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.010   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.037  -0.017   0.009  -0.005  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.010
 -0.021  -0.009   0.006  -0.010  -0.002   0.010  -0.010  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.000   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.019   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.034   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.017  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.053  -0.030  -0.006   0.059
  0.001  -0.002   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.002   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.058  -0.001  -0.028  -0.138   0.090   0.030   0.147  -0.096  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.176
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.060  -0.083   0.082  -0.085   0.088  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.224  -0.181   0.088  -0.260   0.193  -0.002   0.008  -0.005  -0.053   0.039   0.041   0.080
 -0.000   0.090  -0.001   0.082  -0.181   2.144  -0.087   0.193  -0.174   0.002  -0.005   0.006   0.030  -0.056   0.039  -0.030
 -0.000   0.030   0.000  -0.085   0.088  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.002   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.088  -0.260   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.086
  0.000  -0.096   0.001  -0.087   0.193  -0.174   0.092  -0.206   0.212  -0.002   0.005  -0.005  -0.032   0.061  -0.043   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.006  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.001  -0.053   0.030   0.002   0.058  -0.032  -0.000  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.039  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.996   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.043   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.176  -0.000  -0.058   0.080  -0.030   0.063  -0.086   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.058   0.010  -0.007   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.815  -0.001   0.036  -0.276   0.191  -0.040   0.301  -0.208   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.036  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.062
  0.000   0.191  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.208   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.063  -0.001   0.002  -0.002  -0.023   0.020   0.005   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.004  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.005   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.062  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.029
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.005   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
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------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0089: real time      0.0089
    FORNL :  cpu time      0.2756: real time      0.2762
    STRESS:  cpu time      2.8669: real time      2.8738
    FORCOR:  cpu time      0.4426: real time      0.4437
    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   980.16363   980.16363   980.16363
  Ewald    -815.44127  -425.09641 -3670.38880  -141.02480 -1289.87675  -761.78847
  Hartree 22230.68709 22670.90700 19727.79009  -149.46385 -1103.02331  -660.13028
  E(xc)   -4580.80095 -4580.22742 -4579.75669    -0.14022     0.02515    -0.22807
  Local  -36780.69909-37624.07393-31428.40347   291.63465  2391.41690  1416.28549
  n-local   435.70713   423.00604   417.65366    -0.70616    -1.27138     2.88990
  augment  3756.49829  3759.19335  3758.60433    -0.64546     0.16640     0.25048
  Kinetic 14774.26090 14796.53617 14794.44459     0.35654     2.56618     2.72977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.37573     0.40843     0.10733     0.01069     0.00318     0.00882
  in kB       0.25777     0.28021     0.07363     0.00733     0.00218     0.00605
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.36
      direct lattice vectors                 reciprocal lattice vectors
    13.605513118  0.019825458  0.059262065     0.073438212  0.042045197  0.000031641
    -6.785426217 11.851849601 -0.119536864    -0.000125909  0.084310006  0.000701461
     0.062647028 -0.120313266 14.471941964    -0.000301767  0.000524219  0.069104891

  length of vectors
    13.605656627 13.657329057 14.472577661     0.084622518  0.084313018  0.069107538


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.868E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.432E+01 -.651E+00 -.762E+01
   0.286E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.779E+01 0.297E+00 -.224E+01
   -.314E+03 0.965E+02 -.221E+03   0.306E+03 -.961E+02 0.218E+03   0.778E+01 -.422E+00 0.276E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.116E+01 -.194E+01 -.204E+01
   0.314E+03 0.203E+03 -.111E+03   -.313E+03 -.205E+03 0.108E+03   -.114E+01 0.198E+01 0.203E+01
   -.373E+02 -.247E+03 -.269E+03   0.363E+02 0.247E+03 0.269E+03   0.924E+00 -.608E+00 -.498E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.195E+03   0.706E+01 -.177E+01 0.456E+00
   0.325E+02 0.311E+03 0.293E+03   -.318E+02 -.312E+03 -.294E+03   -.655E+00 0.775E+00 0.452E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.683E+01 0.192E+01 -.411E+00
   -.211E+03 -.925E+02 0.132E+03   0.214E+03 0.947E+02 -.138E+03   -.312E+01 -.217E+01 0.576E+01
   -.629E+02 0.257E+03 0.252E+03   0.604E+02 -.258E+03 -.244E+03   0.252E+01 0.541E+00 -.758E+01
   0.764E+02 -.269E+03 -.275E+03   -.736E+02 0.270E+03 0.267E+03   -.281E+01 -.745E+00 0.781E+01
   0.215E+03 0.103E+03 -.147E+03   -.217E+03 -.106E+03 0.153E+03   0.299E+01 0.227E+01 -.583E+01
   -.715E+02 0.214E+03 0.200E+03   0.684E+02 -.213E+03 -.198E+03   0.308E+01 -.152E+01 -.110E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.697E+01 0.556E+01 -.148E+01
   0.535E+02 0.351E+03 0.162E+03   -.456E+02 -.351E+03 -.167E+03   -.784E+01 0.585E+00 0.463E+01
   -.184E+03 0.294E+02 -.120E+03   0.187E+03 -.361E+02 0.127E+03   -.327E+01 0.668E+01 -.739E+01
   -.324E+03 0.265E+03 -.115E+03   0.324E+03 -.268E+03 0.104E+03   0.363E-01 0.279E+01 0.112E+02
   0.301E+03 -.680E+02 0.230E+03   -.300E+03 0.696E+02 -.219E+03   -.274E+00 -.159E+01 -.110E+02
   0.217E+03 -.525E+02 0.135E+03   -.221E+03 0.592E+02 -.143E+03   0.377E+01 -.674E+01 0.715E+01
   -.405E+02 -.295E+03 -.156E+03   0.323E+02 0.296E+03 0.161E+03   0.822E+01 -.387E+00 -.458E+01
   0.202E+03 0.173E+03 -.219E+03   -.195E+03 -.167E+03 0.218E+03   -.711E+01 -.565E+01 0.172E+01
   -.845E+02 -.422E+03 -.514E+02   0.873E+02 0.423E+03 0.504E+02   -.288E+01 -.117E+01 0.942E+00
   0.105E+03 0.312E+02 -.674E+02   -.105E+03 -.275E+02 0.667E+02   -.802E+00 -.385E+01 0.729E+00
   0.139E+03 0.105E+03 -.650E+02   -.137E+03 -.110E+03 0.628E+02   -.265E+01 0.534E+01 0.230E+01
   -.210E+02 -.178E+03 -.325E+02   0.248E+02 0.179E+03 0.283E+02   -.386E+01 -.780E+00 0.440E+01
   0.863E+02 -.948E+02 0.979E+02   -.862E+02 0.954E+02 -.960E+02   -.134E+00 -.614E+00 -.194E+01
   0.104E+03 -.743E+02 0.788E+02   -.104E+03 0.733E+02 -.850E+02   -.194E+00 0.108E+01 0.652E+01
   -.819E+02 0.681E+02 -.715E+02   0.818E+02 -.671E+02 0.779E+02   0.148E+00 -.108E+01 -.669E+01
   -.210E+03 0.703E+02 -.149E+02   0.211E+03 -.715E+02 0.128E+02   -.947E+00 0.125E+01 0.214E+01
   -.573E+02 0.725E+02 -.128E+03   0.602E+02 -.689E+02 0.126E+03   -.305E+01 -.370E+01 0.248E+01
   0.774E+02 0.120E+03 0.747E+02   -.813E+02 -.121E+03 -.707E+02   0.406E+01 0.809E+00 -.421E+01
   -.957E+02 -.241E+02 0.102E+03   0.929E+02 0.290E+02 -.997E+02   0.297E+01 -.510E+01 -.233E+01
   -.993E+01 0.136E+03 0.996E+02   0.935E+01 -.133E+03 -.103E+03   0.612E+00 -.314E+01 0.328E+01
   -.132E+03 -.521E+02 0.730E+02   0.131E+03 0.484E+02 -.724E+02   0.856E+00 0.386E+01 -.636E+00
   0.535E+02 -.646E+02 0.119E+03   -.563E+02 0.611E+02 -.116E+03   0.292E+01 0.373E+01 -.234E+01
   0.293E+01 -.144E+03 -.111E+03   -.228E+01 0.141E+03 0.114E+03   -.684E+00 0.319E+01 -.308E+01
   -.181E+03 0.270E+02 -.215E+03   0.195E+03 -.611E+02 0.221E+03   -.139E+02 0.342E+02 -.593E+01
   -.208E+03 0.228E+03 -.143E+03   0.227E+03 -.244E+03 0.142E+03   -.183E+02 0.161E+02 0.101E+01
   0.731E+02 -.153E+03 -.233E+03   -.519E+02 0.167E+03 0.251E+03   -.212E+02 -.146E+02 -.181E+02
   -.107E+03 -.158E+03 0.261E+03   0.133E+03 0.153E+03 -.276E+03   -.253E+02 0.533E+01 0.151E+02
   0.236E+03 0.588E+02 0.291E+03   -.241E+03 -.467E+02 -.316E+03   0.516E+01 -.121E+02 0.250E+02
   0.628E+02 0.174E+02 -.196E+03   -.370E+02 -.500E+01 0.213E+03   -.259E+02 -.125E+02 -.172E+02
   -.150E+03 -.120E+03 0.279E+03   0.178E+03 0.108E+03 -.291E+03   -.282E+02 0.118E+02 0.121E+02
   0.325E+02 -.468E+02 -.151E+03   -.410E+02 0.509E+02 0.155E+03   0.849E+01 -.413E+01 -.349E+01
   0.176E+03 -.294E+02 0.208E+03   -.190E+03 0.634E+02 -.214E+03   0.138E+02 -.342E+02 0.621E+01
   0.190E+03 -.212E+03 0.154E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.154E+02 -.246E+01
   -.101E+03 -.123E+03 -.222E+03   0.106E+03 0.111E+03 0.247E+03   -.488E+01 0.120E+02 -.252E+02
   -.481E+02 -.991E+02 0.271E+03   0.686E+02 0.821E+02 -.293E+03   -.206E+02 0.170E+02 0.214E+02
   0.639E+02 0.110E+03 -.265E+03   -.847E+02 -.936E+02 0.287E+03   0.209E+02 -.166E+02 -.218E+02
   -.157E+02 0.155E+03 0.293E+03   -.106E+02 -.167E+03 -.311E+03   0.263E+02 0.118E+02 0.183E+02
   -.102E+03 0.120E+02 -.422E+02   0.791E+02 -.618E+01 0.539E+02   0.231E+02 -.587E+01 -.116E+02
   -.364E+02 0.478E+02 0.141E+03   0.450E+02 -.524E+02 -.144E+03   -.858E+01 0.470E+01 0.328E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.109E+03 0.300E+03   0.279E+02 -.118E+02 -.121E+02
   -.780E+02 0.131E+03 0.233E+03   0.566E+02 -.145E+03 -.250E+03   0.215E+02 0.140E+02 0.171E+02
   -.167E+03 -.208E+03 0.334E+02   0.154E+03 0.226E+03 -.202E+02   0.127E+02 -.188E+02 -.133E+02
   -.837E+02 -.123E+03 -.193E+03   0.821E+02 0.124E+03 0.206E+03   0.160E+01 -.961E+00 -.128E+02
   0.368E+03 -.781E+02 0.155E+03   -.396E+03 0.640E+02 -.157E+03   0.279E+02 0.141E+02 0.248E+01
   -.190E+03 0.301E+03 0.410E+02   0.214E+03 -.311E+03 -.270E+02   -.233E+02 0.981E+01 -.141E+02
   -.314E+03 -.332E+03 0.805E+02   0.323E+03 0.362E+03 -.742E+02   -.960E+01 -.300E+02 -.638E+01
   0.395E+03 0.150E+02 0.338E+02   -.422E+03 -.341E+02 -.214E+02   0.269E+02 0.192E+02 -.124E+02
   -.227E+03 0.252E+03 0.154E+03   0.264E+03 -.261E+03 -.157E+03   -.374E+02 0.860E+01 0.309E+01
   0.456E+03 0.422E+02 -.123E+03   -.479E+03 -.455E+02 0.132E+03   0.224E+02 0.341E+01 -.864E+01
   -.339E+01 0.354E+03 -.152E+03   0.199E+02 -.369E+03 0.179E+03   -.166E+02 0.145E+02 -.265E+02
   0.677E+02 -.370E+03 0.314E+01   -.906E+02 0.380E+03 -.157E+02   0.231E+02 -.106E+02 0.126E+02
   -.427E+03 -.427E+02 0.120E+03   0.449E+03 0.457E+02 -.129E+03   -.218E+02 -.301E+01 0.899E+01
   0.247E+03 -.274E+03 -.160E+03   -.284E+03 0.283E+03 0.163E+03   0.372E+02 -.904E+01 -.277E+01
   -.397E+01 -.329E+03 0.143E+03   -.124E+02 0.344E+03 -.170E+03   0.164E+02 -.147E+02 0.267E+02
   -.399E+03 0.646E+02 -.171E+03   0.426E+03 -.501E+02 0.174E+03   -.276E+02 -.146E+02 -.272E+01
   -.389E+03 0.693E+02 -.212E+02   0.416E+03 -.497E+02 0.108E+02   -.278E+02 -.197E+02 0.104E+02
   0.379E+03 0.294E+03 -.558E+02   -.388E+03 -.324E+03 0.498E+02   0.920E+01 0.299E+02 0.599E+01
   0.147E+03 0.198E+03 -.461E+02   -.134E+03 -.217E+03 0.330E+02   -.129E+02 0.193E+02 0.131E+02
   0.823E+02 0.138E+03 0.187E+03   -.804E+02 -.138E+03 -.200E+03   -.189E+01 0.836E+00 0.128E+02
   0.841E+02 -.326E+03 -.255E+03   -.637E+02 0.347E+03 0.268E+03   -.205E+02 -.217E+02 -.124E+02
   -.841E+02 -.292E+03 -.400E+03   0.894E+02 0.305E+03 0.421E+03   -.523E+01 -.136E+02 -.207E+02
   0.195E+03 0.153E+03 -.298E+03   -.221E+03 -.140E+03 0.318E+03   0.263E+02 -.132E+02 -.202E+02
   -.139E+02 0.170E+03 0.328E+03   -.108E+02 -.177E+03 -.353E+03   0.248E+02 0.663E+01 0.245E+02
   0.574E+00 -.204E+03 0.392E+03   0.234E+01 0.202E+03 -.422E+03   -.294E+01 0.244E+01 0.301E+02
   0.113E+03 0.263E+03 -.337E+03   -.116E+03 -.260E+03 0.366E+03   0.355E+01 -.272E+01 -.297E+02
   -.866E+02 0.310E+03 0.236E+03   0.660E+02 -.331E+03 -.248E+03   0.207E+02 0.215E+02 0.121E+02
   0.183E+03 -.418E+02 -.395E+03   -.189E+03 0.512E+02 0.415E+03   0.549E+01 -.939E+01 -.199E+02
   -.180E+03 0.458E+02 0.380E+03   0.186E+03 -.551E+02 -.400E+03   -.576E+01 0.932E+01 0.195E+02
   -.220E+03 -.171E+03 0.310E+03   0.245E+03 0.157E+03 -.332E+03   -.252E+02 0.136E+02 0.220E+02
   0.415E+02 -.315E+03 -.239E+03   -.167E+02 0.323E+03 0.262E+03   -.249E+02 -.756E+01 -.230E+02
   0.918E+02 0.319E+03 0.400E+03   -.973E+02 -.332E+03 -.421E+03   0.552E+01 0.131E+02 0.208E+02
   0.232E+03 -.528E+02 0.301E+03   -.230E+03 0.775E+02 -.319E+03   -.156E+01 -.248E+02 0.181E+02
   -.149E+03 0.131E+02 -.293E+03   0.143E+03 -.357E+02 0.313E+03   0.580E+01 0.226E+02 -.203E+02
   0.169E+03 -.197E+02 0.300E+03   -.163E+03 0.420E+02 -.321E+03   -.660E+01 -.223E+02 0.207E+02
   0.121E+03 0.117E+03 0.354E+03   -.113E+03 -.111E+03 -.376E+03   -.816E+01 -.646E+01 0.219E+02
   -.131E+03 -.113E+03 -.368E+03   0.122E+03 0.107E+03 0.390E+03   0.848E+01 0.607E+01 -.219E+02
   -.361E+03 0.139E+03 -.182E+03   0.360E+03 -.165E+03 0.197E+03   0.106E+01 0.261E+02 -.156E+02
   0.302E+03 -.339E+03 -.140E+03   -.326E+03 0.361E+03 0.131E+03   0.238E+02 -.219E+02 0.846E+01
   0.179E+03 -.384E+03 0.479E+02   -.185E+03 0.404E+03 -.509E+02   0.612E+01 -.195E+02 0.297E+01
   0.937E+02 0.270E+03 -.479E+02   -.970E+02 -.285E+03 0.267E+02   0.339E+01 0.158E+02 0.213E+02
   -.221E+03 -.266E+02 -.184E+03   0.228E+03 0.268E+02 0.180E+03   -.710E+01 -.169E+00 0.404E+01
   0.195E+03 0.233E+03 -.629E+02   -.206E+03 -.237E+03 0.383E+02   0.113E+02 0.378E+01 0.248E+02
   0.322E+03 0.334E+03 0.934E+02   -.339E+03 -.348E+03 -.103E+03   0.168E+02 0.137E+02 0.936E+01
   -.325E+03 0.338E+02 -.962E+02   0.348E+03 -.342E+02 0.733E+02   -.233E+02 0.404E+00 0.230E+02
   -.423E+03 -.608E+02 0.857E+00   0.444E+03 0.694E+02 -.257E+02   -.215E+02 -.865E+01 0.249E+02
   0.127E+03 -.263E+03 -.104E+02   -.136E+03 0.271E+03 -.171E+02   0.929E+01 -.863E+01 0.276E+02
   0.352E+03 -.160E+01 0.443E+02   -.374E+03 -.353E+01 -.200E+02   0.221E+02 0.514E+01 -.244E+02
   -.725E+02 0.224E+03 0.387E+02   0.803E+02 -.232E+03 -.108E+02   -.779E+01 0.798E+01 -.279E+02
   0.274E+03 0.134E+02 0.210E+03   -.281E+03 -.134E+02 -.206E+03   0.730E+01 -.480E-01 -.407E+01
   0.327E+03 -.257E+02 0.828E+02   -.350E+03 0.260E+02 -.602E+02   0.236E+02 -.391E+00 -.227E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.352E+03 -.116E+03   -.238E+02 0.214E+02 -.808E+01
   -.171E+03 0.459E+03 -.204E+02   0.177E+03 -.479E+03 0.234E+02   -.590E+01 0.205E+02 -.300E+01
   -.166E+03 -.168E+03 0.882E+02   0.177E+03 0.170E+03 -.632E+02   -.108E+02 -.249E+01 -.251E+02
   -.311E+03 -.341E+03 -.106E+03   0.327E+03 0.355E+03 0.115E+03   -.166E+02 -.140E+02 -.941E+01
   -.165E+03 -.302E+03 0.829E+02   0.170E+03 0.316E+03 -.616E+02   -.552E+01 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.314E+01 0.390E+01 0.220E+01   -.909E-12 -.568E-13 -.159E-11   0.341E+01 -.411E+01 -.179E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46100      3.98334      8.28736         0.082337     -0.032744      0.037031
     -1.28042      2.62390     12.87995        -0.016324     -0.001264      0.013525
      8.16071      9.12794      1.52445         0.031044     -0.010487     -0.009186
      3.01186      7.84999      7.92464         0.001675      0.008505     -0.000407
      3.85165      3.93017      6.45811        -0.037341      0.007772     -0.003646
     -1.23417     10.43311     11.26854        -0.011419      0.001278     -0.017504
      4.94083      9.08311      1.39833         0.006200     -0.009335     -0.018322
      8.11868      1.28866      3.14613        -0.005461     -0.009962      0.012482
      1.93837      2.66801     13.00043        -0.006154      0.017163      0.020359
     -3.66649     11.63761     13.02745        -0.007289     -0.000812      0.000433
      5.39158      8.94642     12.82015         0.000865      0.001463      0.001018
      1.48040      2.80663      1.57792         0.006992      0.013206      0.014898
     10.55087      0.10483      1.36709        -0.000566      0.000365      0.005555
     -1.49882      5.22030      8.00302         0.025902     -0.007531      0.003275
      9.61949      3.91767      3.23765         0.003744      0.013111     -0.005007
      5.10196      1.13472      3.32028        -0.002372      0.010192     -0.004930
      1.71027      5.13096     11.19348        -0.007501      0.001426      0.015395
      8.39174      1.09311      6.23444         0.010063      0.014958      0.009250
     -1.53450     10.64013      8.16308        -0.008644      0.003049     -0.017849
      5.16874      6.62886      3.19666        -0.006140      0.009347     -0.002616
      1.77614     10.61791     11.08822         0.012186     -0.001475     -0.001876
     -2.74899      7.82725     11.15470        -0.008865     -0.004398      0.004406
      8.37247      6.53305      6.40526        -0.006697      0.001754      0.009431
     -1.41184      5.07459     11.17075        -0.014519     -0.003292      0.003115
      5.30310      1.30763      6.54053        -0.012941      0.006618      0.010813
      5.27660      6.61986      6.43471         0.026172      0.005153      0.015710
     -3.04078      7.90003      8.06695         0.000539     -0.000208     -0.002000
      3.65421      3.88872      3.29489        -0.010545     -0.022000      0.009147
      3.22724      7.87135     11.08859         0.001606      0.025365     -0.012115
      9.92364      3.84841      6.31956        -0.001607     -0.001731     -0.007186
     -4.05590     11.83694      1.70275        -0.003073      0.001497      0.004984
      1.57664      5.16551      7.93896        -0.035853      0.005928     -0.022532
      1.55223     10.45839      7.86465        -0.004135     -0.000778     -0.005375
     -5.11437      8.97971     12.99198         0.003123      0.000407      0.006557
      8.30369      6.66758      3.22158         0.004896     -0.008296     -0.005410
     10.93336     -0.08302     12.69581        -0.003007     -0.005149     -0.013131
     11.99020      2.76693      1.40631        -0.000711      0.002773     -0.006308
     11.91231      1.26049      1.50925         0.004809     -0.008684      0.007787
     -1.35669      8.80294     11.15954         0.009133      0.004661     -0.000022
      0.01986      5.39716     11.56539        -0.008905      0.009421      0.012018
     -1.95214      6.86371      7.71087        -0.000559      0.017185     -0.005606
      2.12933      6.55093      7.46509        -0.011016     -0.000486     -0.011953
      6.77405      1.53073      6.84380         0.017588      0.000601      0.004315
      5.15777     10.64190     12.37999        -0.008753      0.007733     -0.005667
      6.59598      9.18526      1.54192        -0.026885      0.002749     -0.003436
     -5.03169     10.48609     12.88103         0.000190      0.000634     -0.012627
      8.24837      2.91759      3.28860        -0.005275      0.000515      0.005182
      4.72205      5.23804      6.90880         0.019585      0.038031      0.007657
      4.48741      2.72109      2.84729         0.004261     -0.012758     -0.009130
      2.38805      9.02853     11.55211        -0.005547      0.019355      0.010188
      0.08931     10.25092      7.53705        -0.010212      0.003122     -0.013396
      8.78305      4.85086      6.71379         0.002903     -0.014320      0.019973
      0.28292      2.55276     12.86693         0.013271     -0.010425      0.006159
      1.72200      1.11460      2.02152         0.004754      0.000239      0.004378
      6.86141      6.36699      2.85189         0.017639     -0.003942     -0.004935
     10.98182      3.50370      2.24897        -0.001257     -0.005859      0.012561
     -2.30580     10.95087     12.32650         0.010891     -0.006287     -0.003560
     -1.86848      3.75899     11.86094         0.003529      0.018228     -0.012262
     11.14371      4.11519      7.19111        -0.029223     -0.013935     -0.015284
      4.46020      7.69830      7.19804         0.011399     -0.002009     -0.005451
      4.70613      0.15986      7.31133         0.002503     -0.013246      0.012633
      4.67261      7.99677     11.50606         0.003028      0.000774     -0.006112
      4.47728      7.93084      2.40665        -0.009258      0.010579     -0.003775
      3.82983      0.02358      2.86946         0.000584     -0.000516     -0.002484
     -4.28054      7.63472      7.21166         0.000121     -0.004523     -0.007232
      2.38574      3.81614     11.97764         0.002979     -0.006818      0.000630
      2.20828      3.77203      2.87590        -0.018406     -0.007281     -0.010588
      3.05065     11.72954     11.52588        -0.005632     -0.006233     -0.002761
      8.75532      7.99261      2.54570        -0.005217     -0.005534      0.004863
      2.16716     11.61816      7.12315         0.000179      0.015205     -0.005620
      2.40373      4.08755      7.18600         0.000384     -0.011891     -0.003843
     -4.10860      8.23203     12.15749        -0.003138      0.002193     -0.006345
      9.19104      0.78628      2.08244        -0.002083      0.003357     -0.006269
     -0.21426      3.22369      1.67843         0.008086     -0.005112      0.004293
      0.24831     10.87154     11.72205         0.012666     -0.000242      0.012200
     -2.36252      6.16154     11.60007        -0.004800      0.001882      0.003680
      0.16507      5.04666      7.44855        -0.025475     -0.001101     -0.007122
      2.30413      9.15829      7.33536        -0.014412      0.024638     -0.014278
      4.54640      2.61338      7.04455         0.028606     -0.057255      0.010608
      7.08607      8.52917     12.72953         0.004307      0.001248     -0.002520
      4.33592     10.47741      1.84039        -0.008206      0.006579      0.010028
      2.55201      1.27423     12.56775         0.016534     -0.018298     -0.009628
      9.22753      5.57262      2.75140        -0.000974     -0.014651     -0.020526
      6.69660      6.74485      6.89486         0.006764      0.007127      0.002498
      6.63028      0.87563      2.68672        -0.000364      0.005395     -0.009655
     -2.53326      9.28325      7.71128         0.007528      0.009004     -0.003361
      2.62554      6.56470     11.51976        -0.000343      0.005488      0.014263
      4.27008      5.18638      2.85723         0.002884      0.000488     -0.009462
     11.69752      1.24879     12.41507        -0.002817     -0.023022     -0.004640
     -4.82542     10.50734      1.98938        -0.003017      0.009869      0.007687
      9.42255      2.45395      6.62476         0.001765     -0.005151     -0.004048
     11.71395      3.05820     14.39290         0.006317     -0.014263      0.014082
     -1.52885     11.04434      9.79178         0.009027     -0.004256      0.004978
     -1.49904      4.79844      9.67383        -0.001213      0.009049     -0.001563
      3.23627      7.86376      9.49786        -0.007032      0.007601      0.034727
      5.00859      1.19627      5.07134         0.006455      0.003131     -0.000886
      4.71013      8.58979     14.33353        -0.007646      0.003589     -0.000271
     -3.47735     11.81023      0.31403         0.000407     -0.002282     -0.002680
     10.29982      4.07242      4.86881        -0.015612      0.018704      0.027120
      5.05669      6.78578      4.96764        -0.002261     -0.002841     -0.005168
     -3.43179      7.75592      9.52693         0.005785     -0.001763     -0.012525
      1.77286      5.00385      9.40987        -0.005709      0.008197      0.011091
      3.63198      3.91054      4.88457         0.006107     -0.003099     -0.035393
     10.34948     -0.06127     14.08422         0.003739     -0.004298     -0.016255
     -4.83726      8.69868      0.01061        -0.007549      0.013425     -0.010134
      8.39443      0.64939      4.61497        -0.004836     -0.007310     -0.001517
      1.84403     10.53807      9.33527        -0.009329      0.003719      0.010335
      2.16130      3.17213      0.06486         0.004201     -0.001473      0.012727
      8.43365      6.90580      4.72174         0.005874     -0.024417     -0.000660
 -----------------------------------------------------------------------------------
    total drift:                                0.269971     -0.206823      0.414383


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65968925 eV

  energy  without entropy=    -1006.65968925  energy(sigma->0) =    -1006.65968925
 
 d Force = 0.4079561E-01[-0.218E-02, 0.838E-01]  d Energy = 0.4344846E-01-0.265E-02
 d Force =-0.7522727E+01[-0.779E+01,-0.725E+01]  d Ewald  =-0.7925092E+01 0.402E+00


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


    POTLOK:  cpu time      2.2668: real time      2.2723


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


 stress matrix after NEB project (eV)
      0.37573      0.00910      0.00882
      0.01069      0.40843      0.00531
      0.00884      0.00318      0.10733
  FORCES: max atom, RMS     0.096035    0.021518
  FORCE total and by dimension    0.224651    0.082337
  Stress total and by dimension    0.565601    0.408433


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


    WAVPRE:  cpu time      0.0195: real time      0.0197
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46123.09 KBytes
  max/ min on nodes  :       1728.82       1040.81

    ORTHCH:  cpu time      0.1632: real time      0.1636
    POTLOK:  cpu time      2.3681: real time      2.3738
    EDDIAG:  cpu time      0.4857: real time      0.4869
     LOOP+:  cpu time    148.2692: real time    148.6585


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




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


    TRIAL :  cpu time      2.8691: real time      2.8759
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8765: real time      2.8833

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1552014E-04  (-0.2654671E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2842420 magnetization      -0.0126511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16106015
  Ewald energy   TEWEN  =     -4910.79601332
  -Hartree energ DENC   =    -64629.14065172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96470875
  PAW double counting   =     84584.57163578   -92018.23779114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45948631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65969622 eV

  energy without entropy =    -1006.65969622  energy(sigma->0) =    -1006.65969622


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




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


    TRIAL :  cpu time      2.7922: real time      2.7988
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7933: real time      2.8002

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.1599343E-04  (-0.1599373E-04)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2842420 magnetization      -0.0126511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16106015
  Ewald energy   TEWEN  =     -4910.79601332
  -Hartree energ DENC   =    -64629.14065172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96470875
  PAW double counting   =     84584.57163578   -92018.23779114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45950231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971221 eV

  energy without entropy =    -1006.65971221  energy(sigma->0) =    -1006.65971221


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




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


    TRIAL :  cpu time      1.9985: real time      2.0032
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9995: real time      2.0046

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.6363844E-06  (-0.6353915E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2842420 magnetization      -0.0126511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16106015
  Ewald energy   TEWEN  =     -4910.79601332
  -Hartree energ DENC   =    -64629.14065172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96470875
  PAW double counting   =     84584.57163578   -92018.23779114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45950294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971285 eV

  energy without entropy =    -1006.65971285  energy(sigma->0) =    -1006.65971285


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




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


    TRIAL :  cpu time      2.0623: real time      2.0672
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0638: real time      2.0688

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2107845E-06  (-0.2110955E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2842420 magnetization      -0.0126511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16106015
  Ewald energy   TEWEN  =     -4910.79601332
  -Hartree energ DENC   =    -64629.14065172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96470875
  PAW double counting   =     84584.57163578   -92018.23779114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45950316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971306 eV

  energy without entropy =    -1006.65971306  energy(sigma->0) =    -1006.65971306


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




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


    TRIAL :  cpu time      1.9528: real time      1.9574
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      2.1083: real time      2.1138

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) :-0.1356238E-06  (-0.1354902E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2823309 magnetization      -0.0127412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16106015
  Ewald energy   TEWEN  =     -4910.79601332
  -Hartree energ DENC   =    -64629.14065172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96470875
  PAW double counting   =     84584.57163578   -92018.23779114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45950329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971319 eV

  energy without entropy =    -1006.65971319  energy(sigma->0) =    -1006.65971319


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




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


    POTLOK:  cpu time      0.4547: real time      0.4557
    SETDIJ:  cpu time      1.7426: real time      1.7467
    TRIAL :  cpu time      1.8195: real time      1.8241
    CORREC:  cpu time      3.1169: real time      3.1246
    CHARGE:  cpu time      0.1835: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time      7.3180: real time      7.3364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2368075E-04  (-0.1196012E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2825993 magnetization      -0.0127351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16106015
  Ewald energy   TEWEN  =     -4910.79601332
  -Hartree energ DENC   =    -64629.09616846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96245162
  PAW double counting   =     84584.69832877   -92018.28696344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.57922643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65968951 eV

  energy without entropy =    -1006.65968951  energy(sigma->0) =    -1006.65968951


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




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


    POTLOK:  cpu time      0.5349: real time      0.5362
    SETDIJ:  cpu time      1.9145: real time      1.9190
    TRIAL :  cpu time      1.8328: real time      1.8375
    CORREC:  cpu time      3.1511: real time      3.1588
    EDDIAG:  cpu time      0.4806: real time      0.4817
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      8.0662: real time      8.0863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8451752E-07  (-0.3886060E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827313 magnetization      -0.0127317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16106015
  Ewald energy   TEWEN  =     -4910.79601332
  -Hartree energ DENC   =    -64629.14698722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96444586
  PAW double counting   =     84584.75472068   -92018.36869687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.50506048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65968960 eV

  energy without entropy =    -1006.65968960  energy(sigma->0) =    -1006.65968960


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


  average scaling for gradient   0.8744


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0660       2 -53.6126       3 -53.6415       4 -55.0883       5 -55.0894
       6 -50.9489       7 -51.6367       8 -51.0310       9 -51.6241      10-104.3614
      11-105.3240      12-105.3451      13-104.4014      14-106.3046      15-105.3202
      16-105.2253      17-105.7436      18-105.4215      19-105.3207      20-105.7426
      21-105.1863      22-105.1946      23-106.4368      24 -85.3720      25 -85.5342
      26 -86.5951      27 -85.0014      28 -85.5072      29 -85.4833      30 -85.2799
      31 -84.9434      32 -86.5873      33 -85.5038      34 -84.9058      35 -85.4368
      36 -84.9332      37 -84.9571      38-124.8528      39-123.2335      40-125.5200
      41-125.4657      42-127.4590      43-125.6071      44-125.0528      45-124.9276
      46-124.7997      47-123.3508      48-127.4563      49-125.4215      50-125.3872
      51-125.5155      52-126.0176      53-124.9008      54-125.0769      55-125.5905
      56-125.1841      57-122.9766      58-126.1835      59-125.5949      60-127.3653
      61-125.4364      62-125.3699      63-123.6865      64-125.0074      65-125.4389
      66-123.6666      67-125.4024      68-124.9976      69-126.2370      70-125.4616
      71-127.3595      72-125.1015      73-123.0457      74-125.1365      75-123.1416
      76-125.2762      77-126.3801      78-126.8210      79-126.8208      80-125.0866
      81-123.2807      82-123.2379      83-125.3352      84-126.4233      85-123.1972
      86-125.1791      87-125.5585      88-125.5786      89-126.0020      90-126.0155
      91-125.4295      92-125.9443      93-123.2057      94-125.6907      95-126.9641
      96-125.5677      97-123.5613      98-124.8466      99-125.2971     100-126.3992
     101-125.0552     102-126.3954     103-126.9773     104-124.8570     105-125.9158
     106-123.2732     107-125.5473     108-123.5465     109-125.7499
 
 
 
 E-fermi :   1.1987     XC(G=0):  -6.6002     alpha+bet : -6.0217

 Fermi energy:         1.1986582291

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0427      1.00000
      2    -141.0388      1.00000
      3    -139.5863      1.00000
      4    -139.5569      1.00000
      5    -137.5686      1.00000
      6    -137.5562      1.00000
      7    -136.9640      1.00000
      8    -136.8824      1.00000
      9    -113.3715      1.00000
     10    -107.2612      1.00000
     11    -107.1287      1.00000
     12    -106.5675      1.00000
     13    -106.5646      1.00000
     14    -106.2454      1.00000
     15    -106.1692      1.00000
     16    -106.1475      1.00000
     17    -106.1456      1.00000
     18    -106.1443      1.00000
     19    -106.0458      1.00000
     20    -106.0202      1.00000
     21    -106.0061      1.00000
     22    -105.2231      1.00000
     23    -105.1817      1.00000
     24     -95.2849      1.00000
     25     -95.2804      1.00000
     26     -95.2620      1.00000
     27     -95.2619      1.00000
     28     -95.2391      1.00000
     29     -95.2348      1.00000
     30     -93.8167      1.00000
     31     -93.8145      1.00000
     32     -93.7872      1.00000
     33     -93.7849      1.00000
     34     -93.7820      1.00000
     35     -93.7520      1.00000
     36     -91.8362      1.00000
     37     -91.8254      1.00000
     38     -91.7633      1.00000
     39     -91.7538      1.00000
     40     -91.7512      1.00000
     41     -91.7417      1.00000
     42     -91.1912      1.00000
     43     -91.1783      1.00000
     44     -91.1681      1.00000
     45     -91.1071      1.00000
     46     -91.0959      1.00000
     47     -91.0877      1.00000
     48     -69.3237      1.00000
     49     -69.2972      1.00000
     50     -69.2569      1.00000
     51     -67.0100      1.00000
     52     -66.9911      1.00000
     53     -66.9705      1.00000
     54     -66.8769      1.00000
     55     -66.8507      1.00000
     56     -66.8458      1.00000
     57     -66.3435      1.00000
     58     -66.3397      1.00000
     59     -66.2986      1.00000
     60     -66.2967      1.00000
     61     -66.2447      1.00000
     62     -66.2436      1.00000
     63     -66.0024      1.00000
     64     -65.9879      1.00000
     65     -65.9303      1.00000
     66     -65.9227      1.00000
     67     -65.9065      1.00000
     68     -65.9063      1.00000
     69     -65.9004      1.00000
     70     -65.8965      1.00000
     71     -65.8924      1.00000
     72     -65.8870      1.00000
     73     -65.8822      1.00000
     74     -65.8638      1.00000
     75     -65.8414      1.00000
     76     -65.8313      1.00000
     77     -65.8279      1.00000
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    520       9.5313      0.00000
 Fermi energy:         1.1986582291

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0425      1.00000
      2    -141.0389      1.00000
      3    -139.5863      1.00000
      4    -139.5570      1.00000
      5    -137.5686      1.00000
      6    -137.5562      1.00000
      7    -136.9641      1.00000
      8    -136.8825      1.00000
      9    -113.3483      1.00000
     10    -107.2610      1.00000
     11    -107.1287      1.00000
     12    -106.5675      1.00000
     13    -106.5646      1.00000
     14    -106.2455      1.00000
     15    -106.1692      1.00000
     16    -106.1475      1.00000
     17    -106.1456      1.00000
     18    -106.1442      1.00000
     19    -106.0458      1.00000
     20    -106.0202      1.00000
     21    -106.0061      1.00000
     22    -105.2231      1.00000
     23    -105.1817      1.00000
     24     -95.2851      1.00000
     25     -95.2804      1.00000
     26     -95.2619      1.00000
     27     -95.2619      1.00000
     28     -95.2391      1.00000
     29     -95.2347      1.00000
     30     -93.8167      1.00000
     31     -93.8145      1.00000
     32     -93.7872      1.00000
     33     -93.7849      1.00000
     34     -93.7820      1.00000
     35     -93.7520      1.00000
     36     -91.8362      1.00000
     37     -91.8254      1.00000
     38     -91.7633      1.00000
     39     -91.7538      1.00000
     40     -91.7512      1.00000
     41     -91.7417      1.00000
     42     -91.1912      1.00000
     43     -91.1782      1.00000
     44     -91.1680      1.00000
     45     -91.1071      1.00000
     46     -91.0959      1.00000
     47     -91.0877      1.00000
     48     -69.2797      1.00000
     49     -69.2490      1.00000
     50     -69.2299      1.00000
     51     -67.0096      1.00000
     52     -66.9908      1.00000
     53     -66.9703      1.00000
     54     -66.8769      1.00000
     55     -66.8507      1.00000
     56     -66.8457      1.00000
     57     -66.3435      1.00000
     58     -66.3397      1.00000
     59     -66.2985      1.00000
     60     -66.2967      1.00000
     61     -66.2447      1.00000
     62     -66.2436      1.00000
     63     -66.0024      1.00000
     64     -65.9879      1.00000
     65     -65.9303      1.00000
     66     -65.9227      1.00000
     67     -65.9065      1.00000
     68     -65.9063      1.00000
     69     -65.9004      1.00000
     70     -65.8964      1.00000
     71     -65.8924      1.00000
     72     -65.8870      1.00000
     73     -65.8822      1.00000
     74     -65.8638      1.00000
     75     -65.8414      1.00000
     76     -65.8313      1.00000
     77     -65.8279      1.00000
     78     -65.8148      1.00000
     79     -65.7940      1.00000
     80     -65.7757      1.00000
     81     -65.7710      1.00000
     82     -65.7669      1.00000
     83     -65.7540      1.00000
     84     -65.7140      1.00000
     85     -65.7050      1.00000
     86     -65.6745      1.00000
     87     -64.9938      1.00000
     88     -64.9552      1.00000
     89     -64.9535      1.00000
     90     -64.9163      1.00000
     91     -64.9061      1.00000
     92     -64.8626      1.00000
     93     -26.2338      1.00000
     94     -25.8773      1.00000
     95     -25.2132      1.00000
     96     -25.0795      1.00000
     97     -24.8768      1.00000
     98     -24.8468      1.00000
     99     -24.8393      1.00000
    100     -24.7934      1.00000
    101     -24.5419      1.00000
    102     -24.4393      1.00000
    103     -24.4172      1.00000
    104     -24.3751      1.00000
    105     -24.2760      1.00000
    106     -24.2508      1.00000
    107     -24.2196      1.00000
    108     -23.9035      1.00000
    109     -23.7820      1.00000
    110     -23.4456      1.00000
    111     -23.1729      1.00000
    112     -23.1405      1.00000
    113     -23.1246      1.00000
    114     -23.1066      1.00000
    115     -22.9838      1.00000
    116     -22.9515      1.00000
    117     -22.9332      1.00000
    118     -22.9178      1.00000
    119     -22.4253      1.00000
    120     -22.4102      1.00000
    121     -22.3455      1.00000
    122     -22.3186      1.00000
    123     -22.2881      1.00000
    124     -22.2798      1.00000
    125     -22.2436      1.00000
    126     -22.2155      1.00000
    127     -22.1976      1.00000
    128     -22.1912      1.00000
    129     -22.1800      1.00000
    130     -22.1484      1.00000
    131     -22.1192      1.00000
    132     -22.0838      1.00000
    133     -22.0637      1.00000
    134     -22.0475      1.00000
    135     -22.0326      1.00000
    136     -22.0244      1.00000
    137     -21.9475      1.00000
    138     -21.9267      1.00000
    139     -21.8225      1.00000
    140     -21.7822      1.00000
    141     -21.7691      1.00000
    142     -21.7286      1.00000
    143     -21.7053      1.00000
    144     -21.6655      1.00000
    145     -21.6472      1.00000
    146     -21.6272      1.00000
    147     -21.6112      1.00000
    148     -21.5884      1.00000
    149     -21.4721      1.00000
    150     -21.4412      1.00000
    151     -20.5737      1.00000
    152     -20.4968      1.00000
    153     -20.4476      1.00000
    154     -20.4105      1.00000
    155     -19.8390      1.00000
    156     -19.8151      1.00000
    157     -19.5899      1.00000
    158     -19.5454      1.00000
    159     -19.4310      1.00000
    160     -19.3666      1.00000
    161     -19.3537      1.00000
    162     -19.2928      1.00000
    163     -19.2295      1.00000
    164     -19.1569      1.00000
    165     -14.7566      1.00000
    166     -13.8637      1.00000
    167     -13.5545      1.00000
    168     -13.1555      1.00000
    169     -13.0373      1.00000
    170     -12.8300      1.00000
    171     -12.5904      1.00000
    172     -12.5561      1.00000
    173     -12.1482      1.00000
    174     -11.9597      1.00000
    175     -11.9366      1.00000
    176     -11.7873      1.00000
    177     -11.7468      1.00000
    178     -11.6346      1.00000
    179     -11.5499      1.00000
    180     -11.3664      1.00000
    181     -11.1073      1.00000
    182     -10.8762      1.00000
    183     -10.5975      1.00000
    184     -10.4473      1.00000
    185     -10.4384      1.00000
    186     -10.3624      1.00000
    187     -10.2448      1.00000
    188     -10.0706      1.00000
    189     -10.0616      1.00000
    190      -9.9754      1.00000
    191      -9.8592      1.00000
    192      -9.7642      1.00000
    193      -9.7065      1.00000
    194      -9.6649      1.00000
    195      -9.6169      1.00000
    196      -9.5973      1.00000
    197      -9.5495      1.00000
    198      -9.5269      1.00000
    199      -9.3874      1.00000
    200      -9.3390      1.00000
    201      -9.3045      1.00000
    202      -9.2922      1.00000
    203      -9.1908      1.00000
    204      -9.1476      1.00000
    205      -9.0804      1.00000
    206      -8.9956      1.00000
    207      -8.9111      1.00000
    208      -8.8842      1.00000
    209      -8.8666      1.00000
    210      -8.8364      1.00000
    211      -8.7473      1.00000
    212      -8.6942      1.00000
    213      -8.6792      1.00000
    214      -8.5967      1.00000
    215      -8.5512      1.00000
    216      -8.5408      1.00000
    217      -8.4788      1.00000
    218      -8.4212      1.00000
    219      -8.3576      1.00000
    220      -8.3327      1.00000
    221      -8.2981      1.00000
    222      -8.2375      1.00000
    223      -8.1238      1.00000
    224      -8.0399      1.00000
    225      -7.9623      1.00000
    226      -7.9136      1.00000
    227      -7.8621      1.00000
    228      -7.5031      1.00000
    229      -7.4832      1.00000
    230      -7.4574      1.00000
    231      -7.4495      1.00000
    232      -7.2089      1.00000
    233      -7.1568      1.00000
    234      -7.1059      1.00000
    235      -7.0850      1.00000
    236      -7.0168      1.00000
    237      -7.0105      1.00000
    238      -6.9384      1.00000
    239      -6.8986      1.00000
    240      -6.8497      1.00000
    241      -6.8353      1.00000
    242      -6.6981      1.00000
    243      -6.6568      1.00000
    244      -6.6394      1.00000
    245      -6.6173      1.00000
    246      -6.5451      1.00000
    247      -6.5220      1.00000
    248      -6.4713      1.00000
    249      -6.4093      1.00000
    250      -6.3410      1.00000
    251      -6.3253      1.00000
    252      -6.3120      1.00000
    253      -6.2918      1.00000
    254      -6.2747      1.00000
    255      -6.2065      1.00000
    256      -6.1838      1.00000
    257      -6.1673      1.00000
    258      -6.1151      1.00000
    259      -6.1007      1.00000
    260      -6.0870      1.00000
    261      -6.0637      1.00000
    262      -6.0309      1.00000
    263      -6.0263      1.00000
    264      -6.0022      1.00000
    265      -5.9835      1.00000
    266      -5.9300      1.00000
    267      -5.9129      1.00000
    268      -5.9039      1.00000
    269      -5.8866      1.00000
    270      -5.8535      1.00000
    271      -5.8128      1.00000
    272      -5.7882      1.00000
    273      -5.7484      1.00000
    274      -5.6993      1.00000
    275      -5.6834      1.00000
    276      -5.6731      1.00000
    277      -5.6618      1.00000
    278      -5.6502      1.00000
    279      -5.6359      1.00000
    280      -5.6235      1.00000
    281      -5.5987      1.00000
    282      -5.5974      1.00000
    283      -5.5766      1.00000
    284      -5.5214      1.00000
    285      -5.4997      1.00000
    286      -5.4862      1.00000
    287      -5.4709      1.00000
    288      -5.4427      1.00000
    289      -5.4083      1.00000
    290      -5.4022      1.00000
    291      -5.3658      1.00000
    292      -5.3434      1.00000
    293      -5.3391      1.00000
    294      -5.2855      1.00000
    295      -5.2401      1.00000
    296      -5.2305      1.00000
    297      -5.2031      1.00000
    298      -5.1945      1.00000
    299      -5.1562      1.00000
    300      -5.1370      1.00000
    301      -5.1170      1.00000
    302      -5.0695      1.00000
    303      -5.0459      1.00000
    304      -4.9805      1.00000
    305      -4.9507      1.00000
    306      -4.9408      1.00000
    307      -4.9336      1.00000
    308      -4.9280      1.00000
    309      -4.8770      1.00000
    310      -4.8662      1.00000
    311      -4.8161      1.00000
    312      -4.8020      1.00000
    313      -4.5428      1.00000
    314      -4.5359      1.00000
    315      -4.5072      1.00000
    316      -4.4988      1.00000
    317      -4.4555      1.00000
    318      -4.3739      1.00000
    319      -4.3370      1.00000
    320      -4.2963      1.00000
    321      -4.2676      1.00000
    322      -4.2495      1.00000
    323      -4.2262      1.00000
    324      -4.2156      1.00000
    325      -4.1741      1.00000
    326      -4.1631      1.00000
    327      -4.1369      1.00000
    328      -4.1220      1.00000
    329      -4.0290      1.00000
    330      -4.0038      1.00000
    331      -3.9976      1.00000
    332      -3.9763      1.00000
    333      -3.9438      1.00000
    334      -3.9107      1.00000
    335      -3.9009      1.00000
    336      -3.8905      1.00000
    337      -3.8454      1.00000
    338      -3.7990      1.00000
    339      -3.7863      1.00000
    340      -3.7689      1.00000
    341      -3.7097      1.00000
    342      -3.6819      1.00000
    343      -3.6655      1.00000
    344      -3.6394      1.00000
    345      -3.6016      1.00000
    346      -3.5846      1.00000
    347      -3.5608      1.00000
    348      -3.5521      1.00000
    349      -3.5433      1.00000
    350      -3.5059      1.00000
    351      -3.4949      1.00000
    352      -3.4751      1.00000
    353      -3.4627      1.00000
    354      -3.4361      1.00000
    355      -3.4194      1.00000
    356      -3.3811      1.00000
    357      -3.3758      1.00000
    358      -3.3458      1.00000
    359      -3.3275      1.00000
    360      -3.2782      1.00000
    361      -3.2420      1.00000
    362      -3.2305      1.00000
    363      -3.2044      1.00000
    364      -3.1403      1.00000
    365      -2.9641      1.00000
    366      -2.9300      1.00000
    367      -2.8720      1.00000
    368      -2.8586      1.00000
    369      -2.7787      1.00000
    370      -2.7423      1.00000
    371      -2.5159      1.00000
    372      -2.4670      1.00000
    373      -2.2476      1.00000
    374      -2.2111      1.00000
    375      -2.0656      1.00000
    376      -1.9933      1.00000
    377      -1.9717      1.00000
    378      -1.9408      1.00000
    379      -1.8835      1.00000
    380      -1.8693      1.00000
    381       0.1312      1.00000
    382       0.1535      1.00000
    383       0.1647      1.00000
    384       0.1913      1.00000
    385       0.3553      1.00000
    386       2.1542      0.00000
    387       3.3536      0.00000
    388       3.9413      0.00000
    389       4.1647      0.00000
    390       4.4438      0.00000
    391       4.4552      0.00000
    392       4.5914      0.00000
    393       4.8308      0.00000
    394       4.9115      0.00000
    395       4.9986      0.00000
    396       5.2494      0.00000
    397       5.2640      0.00000
    398       5.3520      0.00000
    399       5.3883      0.00000
    400       5.4585      0.00000
    401       5.4698      0.00000
    402       5.5063      0.00000
    403       5.5687      0.00000
    404       5.7030      0.00000
    405       5.7054      0.00000
    406       5.7544      0.00000
    407       5.7938      0.00000
    408       5.8076      0.00000
    409       5.8650      0.00000
    410       5.9258      0.00000
    411       5.9668      0.00000
    412       6.1457      0.00000
    413       6.1799      0.00000
    414       6.2070      0.00000
    415       6.2694      0.00000
    416       6.2794      0.00000
    417       6.3466      0.00000
    418       6.3799      0.00000
    419       6.4630      0.00000
    420       6.5372      0.00000
    421       6.6049      0.00000
    422       6.6301      0.00000
    423       6.6596      0.00000
    424       6.7122      0.00000
    425       6.7699      0.00000
    426       6.7908      0.00000
    427       6.8188      0.00000
    428       6.8421      0.00000
    429       6.8914      0.00000
    430       6.9069      0.00000
    431       6.9412      0.00000
    432       6.9926      0.00000
    433       7.0324      0.00000
    434       7.0476      0.00000
    435       7.0762      0.00000
    436       7.1080      0.00000
    437       7.1241      0.00000
    438       7.1379      0.00000
    439       7.1573      0.00000
    440       7.1839      0.00000
    441       7.2506      0.00000
    442       7.2686      0.00000
    443       7.2802      0.00000
    444       7.2934      0.00000
    445       7.3360      0.00000
    446       7.3571      0.00000
    447       7.4073      0.00000
    448       7.4143      0.00000
    449       7.4331      0.00000
    450       7.4388      0.00000
    451       7.4439      0.00000
    452       7.4782      0.00000
    453       7.5037      0.00000
    454       7.5516      0.00000
    455       7.5703      0.00000
    456       7.6156      0.00000
    457       7.6674      0.00000
    458       7.6757      0.00000
    459       7.7083      0.00000
    460       7.7238      0.00000
    461       7.7370      0.00000
    462       7.7721      0.00000
    463       7.7934      0.00000
    464       7.8220      0.00000
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    466       7.8690      0.00000
    467       7.9170      0.00000
    468       7.9238      0.00000
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    470       7.9767      0.00000
    471       8.0097      0.00000
    472       8.0192      0.00000
    473       8.0530      0.00000
    474       8.0713      0.00000
    475       8.1008      0.00000
    476       8.1201      0.00000
    477       8.1357      0.00000
    478       8.1825      0.00000
    479       8.2110      0.00000
    480       8.2619      0.00000
    481       8.2891      0.00000
    482       8.3180      0.00000
    483       8.3621      0.00000
    484       8.4021      0.00000
    485       8.4353      0.00000
    486       8.4452      0.00000
    487       8.4607      0.00000
    488       8.4950      0.00000
    489       8.5231      0.00000
    490       8.5457      0.00000
    491       8.5768      0.00000
    492       8.6211      0.00000
    493       8.6598      0.00000
    494       8.6701      0.00000
    495       8.6771      0.00000
    496       8.7549      0.00000
    497       8.7582      0.00000
    498       8.7757      0.00000
    499       8.8187      0.00000
    500       8.8816      0.00000
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    502       8.9504      0.00000
    503       8.9734      0.00000
    504       8.9929      0.00000
    505       9.0239      0.00000
    506       9.0675      0.00000
    507       9.1044      0.00000
    508       9.1464      0.00000
    509       9.1694      0.00000
    510       9.2006      0.00000
    511       9.2506      0.00000
    512       9.3039      0.00000
    513       9.3176      0.00000
    514       9.3312      0.00000
    515       9.3878      0.00000
    516       9.4230      0.00000
    517       9.4606      0.00000
    518       9.4861      0.00000
    519       9.4979      0.00000
    520       9.5435      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.023  15.929 -16.241   0.006   0.049  -0.010   0.006   0.043
 15.929   3.732  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.241  -6.566  15.471   0.000   0.016  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.829   0.001   0.023 -63.505   0.001
  0.049  -0.012   0.016   0.001 -72.821  -0.041   0.001 -63.498
 -0.010   0.005  -0.007   0.023  -0.041 -72.852   0.019  -0.035
  0.006  -0.000  -0.001 -63.505   0.001   0.019 -55.429   0.001
  0.043  -0.011   0.007   0.001 -63.498  -0.035   0.001 -55.423
 -0.009   0.005  -0.001   0.019  -0.035 -63.524   0.016  -0.029
  0.003  -0.002  -0.003   8.861  -0.001   0.012   5.251   0.002
  0.051   0.007  -0.039  -0.001   8.864  -0.023   0.002   5.250
 -0.024  -0.008   0.032   0.012  -0.023   8.849   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.046   0.006  -0.002   0.039   0.007
  0.013  -0.002   0.013  -0.002   0.051   0.008  -0.002   0.045
 -0.047   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.009
 -0.012   0.003   0.002  -0.004   0.000  -0.014  -0.002  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.001   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.016   0.005  -0.040  -0.002   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.021  -0.044  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.025
 -0.015   0.023  -0.019   0.011  -0.030   0.041   0.011  -0.029
 -0.015  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.011   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.981  15.912 -16.259   0.009   0.038  -0.003   0.008   0.032
 15.912   3.758  -6.483  -0.003  -0.006   0.001  -0.002  -0.004
-16.259  -6.483  15.933   0.006  -0.014   0.015   0.004  -0.008
  0.009  -0.003   0.006 -72.808   0.008   0.000 -63.494   0.004
  0.038  -0.006  -0.014   0.008 -72.813   0.002   0.004 -63.493
 -0.003   0.001   0.015   0.000   0.002 -72.818   0.004  -0.005
  0.008  -0.002   0.004 -63.494   0.004   0.004 -55.420   0.001
  0.032  -0.004  -0.008   0.004 -63.493  -0.005   0.001 -55.415
 -0.002   0.001   0.010   0.004  -0.005 -63.500   0.006  -0.010
  0.011   0.003  -0.006   8.844   0.037  -0.036   5.251   0.039
  0.015  -0.006   0.026   0.037   8.789   0.072   0.039   5.190
  0.000   0.001  -0.012  -0.036   0.072   8.817  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.013  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.037   0.010
  0.001   0.013  -0.015  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.001  -0.001  -0.012   0.000  -0.001
  0.026  -0.008  -0.036   0.008   0.002  -0.008   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.029
 -0.054   0.017   0.070   0.002   0.005  -0.026   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.037  -0.017   0.009  -0.006  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.000   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.019   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.033   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.017  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.052  -0.030  -0.006   0.059
  0.001  -0.002   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.002   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.058  -0.001  -0.028  -0.138   0.089   0.030   0.147  -0.095  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.176
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.060  -0.083   0.082  -0.085   0.088  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.224  -0.181   0.088  -0.260   0.193  -0.002   0.008  -0.005  -0.053   0.038   0.041   0.080
 -0.000   0.089  -0.001   0.082  -0.181   2.144  -0.087   0.193  -0.174   0.002  -0.005   0.005   0.030  -0.056   0.039  -0.031
 -0.000   0.030   0.000  -0.085   0.088  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.088  -0.260   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.095   0.001  -0.087   0.193  -0.174   0.092  -0.206   0.212  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.005  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.001  -0.053   0.030   0.001   0.058  -0.032  -0.000  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.038  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.996   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.176  -0.000  -0.058   0.080  -0.031   0.063  -0.087   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.007   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.815  -0.001   0.036  -0.276   0.191  -0.040   0.301  -0.208   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.036  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.191  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.208   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.063  -0.001   0.002  -0.002  -0.023   0.020   0.005   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.004  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.005   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.005   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0047
    FORNL :  cpu time      0.2648: real time      0.2654
    STRESS:  cpu time      3.0048: real time      3.0120
    FORCOR:  cpu time      0.4173: real time      0.4183
    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   980.16106   980.16106   980.16106
  Ewald    -816.30993  -425.22887 -3669.59912  -140.65827 -1290.28945  -761.91723
  Hartree 22230.47849 22670.88556 19727.80805  -149.35894 -1103.11040  -660.03129
  E(xc)   -4580.79723 -4580.22451 -4579.75449    -0.14039     0.02491    -0.22834
  Local  -36779.66467-37623.89121-31429.06557   291.19989  2391.88495  1416.28768
  n-local   435.53642   422.88725   417.57994    -0.68998    -1.28655     2.87073
  augment  3756.44748  3759.14020  3758.54454    -0.64698     0.16678     0.25225
  Kinetic 14774.27572 14796.54832 14794.46644     0.36645     2.55275     2.72227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12734     0.27780     0.14085     0.07179    -0.05702    -0.04394
  in kB       0.08736     0.19058     0.09663     0.04925    -0.03912    -0.03014
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.37
      direct lattice vectors                 reciprocal lattice vectors
    13.605611368  0.019787218  0.059279369     0.073437801  0.042045298  0.000031429
    -6.785508681 11.851898122 -0.119511598    -0.000125671  0.084309792  0.000701231
     0.062666608 -0.120273455 14.471838946    -0.000301853  0.000524023  0.069105381

  length of vectors
    13.605754895 13.657411914 14.472474401     0.084622211  0.084312802  0.069108027


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.869E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.437E+01 -.671E+00 -.761E+01
   0.286E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.779E+01 0.303E+00 -.224E+01
   -.314E+03 0.965E+02 -.221E+03   0.306E+03 -.961E+02 0.218E+03   0.776E+01 -.420E+00 0.276E+01
   -.129E+03 -.226E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.115E+01 -.195E+01 -.203E+01
   0.314E+03 0.203E+03 -.111E+03   -.313E+03 -.205E+03 0.109E+03   -.111E+01 0.197E+01 0.203E+01
   -.373E+02 -.247E+03 -.269E+03   0.364E+02 0.247E+03 0.269E+03   0.930E+00 -.611E+00 -.488E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.195E+03   0.705E+01 -.176E+01 0.467E+00
   0.325E+02 0.311E+03 0.293E+03   -.318E+02 -.312E+03 -.294E+03   -.654E+00 0.778E+00 0.438E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.682E+01 0.191E+01 -.425E+00
   -.211E+03 -.925E+02 0.132E+03   0.214E+03 0.946E+02 -.138E+03   -.312E+01 -.217E+01 0.576E+01
   -.629E+02 0.257E+03 0.252E+03   0.604E+02 -.258E+03 -.244E+03   0.252E+01 0.539E+00 -.758E+01
   0.764E+02 -.269E+03 -.275E+03   -.736E+02 0.270E+03 0.267E+03   -.281E+01 -.750E+00 0.780E+01
   0.215E+03 0.103E+03 -.147E+03   -.218E+03 -.106E+03 0.153E+03   0.299E+01 0.227E+01 -.583E+01
   -.714E+02 0.214E+03 0.200E+03   0.683E+02 -.213E+03 -.198E+03   0.305E+01 -.152E+01 -.110E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.698E+01 0.555E+01 -.147E+01
   0.535E+02 0.351E+03 0.162E+03   -.456E+02 -.351E+03 -.167E+03   -.783E+01 0.576E+00 0.463E+01
   -.184E+03 0.294E+02 -.120E+03   0.187E+03 -.361E+02 0.127E+03   -.326E+01 0.668E+01 -.741E+01
   -.324E+03 0.265E+03 -.115E+03   0.324E+03 -.268E+03 0.104E+03   0.358E-01 0.278E+01 0.112E+02
   0.301E+03 -.680E+02 0.230E+03   -.300E+03 0.696E+02 -.219E+03   -.273E+00 -.159E+01 -.110E+02
   0.217E+03 -.524E+02 0.135E+03   -.221E+03 0.592E+02 -.143E+03   0.377E+01 -.675E+01 0.716E+01
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 -----------------------------------------------------------------------------------------------
   -.324E+01 0.397E+01 0.222E+01   0.136E-11 0.000E+00 0.639E-13   0.345E+01 -.420E+01 -.187E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46109      3.98335      8.28735         0.012401      0.008533      0.027040
     -1.28047      2.62396     12.87988        -0.006776     -0.005041      0.003268
      8.16084      9.12791      1.52448         0.002019     -0.002343     -0.003595
      3.01186      7.85001      7.92461         0.002437      0.021471      0.001605
      3.85161      3.93024      6.45808        -0.005695     -0.010915     -0.000865
     -1.23423     10.43315     11.26847         0.006896      0.002137     -0.011421
      4.94086      9.08309      1.39835        -0.009120      0.009457     -0.015480
      8.11873      1.28864      3.14613        -0.005500     -0.004922      0.007900
      1.93836      2.66811     13.00035         0.009157     -0.011387      0.018953
     -3.66656     11.63770     13.02738         0.003875     -0.009157      0.000832
      5.39163      8.94646     12.82009        -0.001464      0.004935      0.001927
      1.48040      2.80666      1.57793         0.007005      0.006966      0.012327
     10.55096      0.10481      1.36710        -0.004399      0.001662      0.001992
     -1.49880      5.22034      8.00299         0.002185     -0.007028     -0.000022
      9.61957      3.91767      3.23765         0.002197      0.006279      0.005070
      5.10199      1.13472      3.32027         0.001606      0.003097     -0.001927
      1.71027      5.13102     11.19341        -0.003510      0.003856      0.011912
      8.39181      1.09311      6.23442         0.006859      0.010587      0.002350
     -1.53453     10.64018      8.16302        -0.003633      0.004818     -0.009071
      5.16876      6.62886      3.19666        -0.002806      0.008292     -0.001935
      1.77614     10.61796     11.08816         0.007404      0.004032     -0.002530
     -2.74904      7.82730     11.15465        -0.004706      0.001898     -0.001814
      8.37251      6.53307      6.40525         0.001623     -0.003530      0.006577
     -1.41181      5.07454     11.17070        -0.021893      0.009660      0.000587
      5.30308      1.30769      6.54046        -0.000107     -0.002056      0.015964
      5.27651      6.61984      6.43463         0.046568      0.009603      0.024916
     -3.04081      7.90004      8.06696         0.002019      0.006921     -0.009614
      3.65426      3.88885      3.29497        -0.015333     -0.041288     -0.001956
      3.22727      7.87123     11.08846         0.001281      0.051487     -0.000983
      9.92378      3.84851      6.31948        -0.012854     -0.013640     -0.000984
     -4.05598     11.83694      1.70278        -0.000761      0.009805      0.004728
      1.57682      5.16557      7.93910        -0.061849      0.003004     -0.048983
      1.55226     10.45839      7.86464        -0.010809      0.006065     -0.004885
     -5.11442      8.97979     12.99197         0.002225     -0.000009     -0.002160
      8.30364      6.66769      3.22158         0.019436     -0.022183     -0.003058
     10.93349     -0.08297     12.69579        -0.007938     -0.015645     -0.022909
     11.99027      2.76692      1.40625         0.001710      0.002661      0.006249
     11.91241      1.26045      1.50927         0.007883     -0.002475      0.005598
     -1.35669      8.80301     11.15948         0.006745     -0.007402     -0.000478
      0.01985      5.39722     11.56534         0.011495      0.007264      0.008162
     -1.95217      6.86378      7.71082         0.001543      0.011544     -0.003187
      2.12932      6.55096      7.46504        -0.004721     -0.000244     -0.011397
      6.77416      1.53074      6.84377        -0.000430     -0.000219     -0.000042
      5.15780     10.64195     12.37993        -0.006996      0.005481     -0.003362
      6.59590      9.18528      1.54195         0.005926      0.001795      0.001873
     -5.03174     10.48617     12.88094        -0.002340     -0.003161     -0.009060
      8.24841      2.91759      3.28860        -0.004841      0.003437      0.004726
      4.72212      5.23812      6.90879         0.004344      0.009521      0.009881
      4.48748      2.72103      2.84726        -0.009573      0.008723     -0.002380
      2.38800      9.02868     11.55209         0.015212     -0.012055      0.003340
      0.08925     10.25097      7.53700         0.003575      0.000814     -0.009877
      8.78311      4.85085      6.71379         0.001172     -0.007860      0.014461
      0.28299      2.55279     12.86685        -0.008824     -0.008043      0.000831
      1.72200      1.11461      2.02152         0.006676     -0.003150      0.003386
      6.86149      6.36699      2.85189        -0.002904     -0.003788     -0.005174
     10.98187      3.50370      2.24901         0.011372     -0.011724      0.002754
     -2.30580     10.95092     12.32643        -0.001044     -0.003689      0.006038
     -1.86847      3.75908     11.86084         0.005875      0.002264      0.000524
     11.14372      4.11516      7.19104        -0.015532     -0.004577     -0.001758
      4.46023      7.69832      7.19801        -0.004533      0.002614      0.001758
      4.70618      0.15984      7.31131         0.003653     -0.003720      0.007381
      4.67266      7.99682     11.50601        -0.004353     -0.002269     -0.008466
      4.47729      7.93087      2.40664        -0.007736     -0.009370      0.011424
      3.82986      0.02357      2.86945        -0.003476     -0.001908     -0.002829
     -4.28060      7.63476      7.21161         0.005850     -0.002231     -0.004367
      2.38576      3.81616     11.97758         0.002746      0.013108     -0.015956
      2.20822      3.77202      2.87586        -0.001262     -0.001573     -0.000964
      3.05063     11.72959     11.52581         0.008952     -0.002834      0.005386
      8.75535      7.99260      2.54572        -0.005091      0.005567     -0.002935
      2.16715     11.61822      7.12312        -0.000172     -0.000899      0.000270
      2.40378      4.08755      7.18594         0.007066     -0.009561     -0.002683
     -4.10863      8.23208     12.15740        -0.010549      0.005520      0.001476
      9.19110      0.78627      2.08243         0.004514      0.002811     -0.011235
     -0.21423      3.22370      1.67844        -0.000142     -0.005312      0.000865
      0.24832     10.87161     11.72202         0.005992      0.000160      0.011826
     -2.36257      6.16164     11.60002         0.007767     -0.014892      0.000705
      0.16490      5.04669      7.44846         0.030553     -0.000785      0.004366
      2.30410      9.15837      7.33532         0.002425     -0.006022     -0.009575
      4.54649      2.61329      7.04454         0.005034     -0.008571      0.005402
      7.08610      8.52920     12.72947         0.010281      0.000809      0.001037
      4.33591     10.47745      1.84043        -0.005439      0.001787      0.007899
      2.55207      1.27420     12.56765         0.008275     -0.000484     -0.007700
      9.22763      5.57254      2.75137        -0.013717      0.007114     -0.015344
      6.69673      6.74488      6.89486        -0.027775      0.005142     -0.004355
      6.63033      0.87563      2.68670        -0.004001      0.004511     -0.008884
     -2.53327      9.28335      7.71124         0.002085     -0.002094     -0.000353
      2.62558      6.56480     11.51971        -0.013230     -0.023513      0.015604
      4.27008      5.18635      2.85723         0.011539      0.016147     -0.010005
     11.69761      1.24875     12.41499         0.011821      0.006554     -0.002251
     -4.82549     10.50741      1.98940        -0.011365     -0.008096      0.007486
      9.42260      2.45390      6.62473         0.007263      0.007635     -0.010416
     11.71407      3.05819     14.39285         0.007225     -0.009384     -0.005052
     -1.52887     11.04439      9.79176         0.009895     -0.004070      0.005175
     -1.49905      4.79850      9.67378         0.003374      0.006028      0.011139
      3.23628      7.86380      9.49788        -0.006325      0.001280      0.008977
      5.00864      1.19628      5.07134         0.000997      0.007633     -0.008000
      4.71016      8.58984     14.33347        -0.008364      0.002969      0.000229
     -3.47742     11.81027      0.31406        -0.003253     -0.001717      0.001029
     10.29986      4.07242      4.86889        -0.011334      0.020382      0.007595
      5.05672      6.78578      4.96768        -0.006098     -0.002202     -0.021673
     -3.43181      7.75598      9.52682         0.003489     -0.003486     -0.001001
      1.77285      5.00390      9.40970         0.002527      0.000965      0.034981
      3.63201      3.91055      4.88449         0.006446      0.001790     -0.005649
     10.34960     -0.06126     14.08407         0.004558     -0.004059     -0.002945
     -4.83734      8.69873      0.01062        -0.007443      0.009888      0.005577
      8.39448      0.64938      4.61494        -0.006048     -0.007493     -0.010053
      1.84401     10.53812      9.33523        -0.005923     -0.004161      0.002801
      2.16130      3.17213      0.06487         0.005693     -0.001133      0.002925
      8.43370      6.90578      4.72172         0.003243     -0.019111     -0.015482
 -----------------------------------------------------------------------------------
    total drift:                                0.212196     -0.224769      0.351552


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65968960 eV

  energy  without entropy=    -1006.65968960  energy(sigma->0) =    -1006.65968960
 
 d Force =-0.4913810E-05[-0.660E-04, 0.562E-04]  d Energy = 0.3438327E-06-0.526E-05
 d Force = 0.2007304E+00[ 0.201E+00, 0.201E+00]  d Ewald  = 0.2114427E+00-0.107E-01


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


    POTLOK:  cpu time      2.2838: real time      2.2915


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


 stress matrix after NEB project (eV)
      0.12734      0.07021     -0.04394
      0.07179      0.27780     -0.05488
     -0.04391     -0.05702      0.14085
  FORCES: max atom, RMS     0.078953    0.018177
  FORCE total and by dimension    0.189771    0.061849
  Stress total and by dimension    0.365281    0.277799


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


    WAVPRE:  cpu time      0.0197: real time      0.0199
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46124.49 KBytes
  max/ min on nodes  :       1728.82       1040.81

    ORTHCH:  cpu time      0.1635: real time      0.1639
    POTLOK:  cpu time      2.2888: real time      2.2942
    EDDIAG:  cpu time      0.5082: real time      0.5094
     LOOP+:  cpu time     38.0228: real time     38.1191


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




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


    TRIAL :  cpu time      2.7137: real time      2.7202
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7225: real time      2.7290

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.2391238E-04  (-0.8447900E-04)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827313 magnetization      -0.0127317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16241810
  Ewald energy   TEWEN  =     -4910.68436965
  -Hartree energ DENC   =    -64629.30070805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96809136
  PAW double counting   =     84584.76713212   -92018.39062870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45849021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971342 eV

  energy without entropy =    -1006.65971342  energy(sigma->0) =    -1006.65971342


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




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


    TRIAL :  cpu time      2.5251: real time      2.5311
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5266: real time      2.5327

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.5515278E-05  (-0.5517165E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827313 magnetization      -0.0127317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16241810
  Ewald energy   TEWEN  =     -4910.68436965
  -Hartree energ DENC   =    -64629.30070805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96809136
  PAW double counting   =     84584.76713212   -92018.39062870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45849572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971894 eV

  energy without entropy =    -1006.65971894  energy(sigma->0) =    -1006.65971894


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




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


    TRIAL :  cpu time      1.7066: real time      1.7107
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7076: real time      1.7120

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.3321766E-06  (-0.3314613E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827313 magnetization      -0.0127317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16241810
  Ewald energy   TEWEN  =     -4910.68436965
  -Hartree energ DENC   =    -64629.30070805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96809136
  PAW double counting   =     84584.76713212   -92018.39062870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45849606
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971927 eV

  energy without entropy =    -1006.65971927  energy(sigma->0) =    -1006.65971927


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




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


    TRIAL :  cpu time      1.6752: real time      1.6792
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6765: real time      1.6805

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1255394E-06  (-0.1265295E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827313 magnetization      -0.0127317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16241810
  Ewald energy   TEWEN  =     -4910.68436965
  -Hartree energ DENC   =    -64629.30070805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96809136
  PAW double counting   =     84584.76713212   -92018.39062870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45849618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971940 eV

  energy without entropy =    -1006.65971940  energy(sigma->0) =    -1006.65971940


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




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


    TRIAL :  cpu time      1.7091: real time      1.7132
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      1.8737: real time      1.8783

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.7641211E-07  (-0.7666000E-07)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827341 magnetization      -0.0127751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16241810
  Ewald energy   TEWEN  =     -4910.68436965
  -Hartree energ DENC   =    -64629.30070805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96809136
  PAW double counting   =     84584.76713212   -92018.39062870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45849626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971947 eV

  energy without entropy =    -1006.65971947  energy(sigma->0) =    -1006.65971947


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




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


    POTLOK:  cpu time      0.5328: real time      0.5340
    SETDIJ:  cpu time      1.8082: real time      1.8159
    TRIAL :  cpu time      1.8233: real time      1.8279
    CORREC:  cpu time      3.1642: real time      3.1720
    CHARGE:  cpu time      0.1920: real time      0.1924
    --------------------------------------------
      LOOP:  cpu time      7.5214: real time      7.5437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1234848E-04  (-0.2632076E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2828362 magnetization      -0.0127758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16241810
  Ewald energy   TEWEN  =     -4910.68436965
  -Hartree energ DENC   =    -64629.31650587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96875751
  PAW double counting   =     84584.84738832   -92018.45265524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.46158190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65970713 eV

  energy without entropy =    -1006.65970713  energy(sigma->0) =    -1006.65970713


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




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


    POTLOK:  cpu time      0.4642: real time      0.4653
    SETDIJ:  cpu time      1.8905: real time      1.8949
    TRIAL :  cpu time      1.8197: real time      1.8243
    CORREC:  cpu time      3.1628: real time      3.1705
    EDDIAG:  cpu time      0.4794: real time      0.4806
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.9677: real time      7.9872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3263995E-06  (-0.9064355E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2828895 magnetization      -0.0127917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16241810
  Ewald energy   TEWEN  =     -4910.68436965
  -Hartree energ DENC   =    -64629.33719925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96955480
  PAW double counting   =     84584.87317394   -92018.48875956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.43136678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65970680 eV

  energy without entropy =    -1006.65970680  energy(sigma->0) =    -1006.65970680


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


  average scaling for gradient   0.9034


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0664       2 -53.6099       3 -53.6396       4 -55.0856       5 -55.0868
       6 -50.9503       7 -51.6368       8 -51.0322       9 -51.6233      10-104.3620
      11-105.3251      12-105.3461      13-104.4016      14-106.3050      15-105.3213
      16-105.2263      17-105.7397      18-105.4243      19-105.3229      20-105.7401
      21-105.1889      22-105.1950      23-106.4381      24 -85.3703      25 -85.5358
      26 -86.5939      27 -85.0023      28 -85.5059      29 -85.4827      30 -85.2818
      31 -84.9438      32 -86.5841      33 -85.5049      34 -84.9049      35 -85.4359
      36 -84.9343      37 -84.9561      38-124.8528      39-123.2346      40-125.5177
      41-125.4666      42-127.4555      43-125.6103      44-125.0544      45-124.9273
      46-124.7997      47-123.3523      48-127.4540      49-125.4222      50-125.3893
      51-125.5178      52-126.0193      53-124.8993      54-125.0781      55-125.5890
      56-125.1843      57-122.9775      58-126.1807      59-125.5957      60-127.3636
      61-125.4379      62-125.3703      63-123.6850      64-125.0079      65-125.4402
      66-123.6639      67-125.4027      68-124.9995      69-126.2348      70-125.4633
      71-127.3564      72-125.1016      73-123.0464      74-125.1370      75-123.1440
      76-125.2761      77-126.3797      78-126.8197      79-126.8199      80-125.0871
      81-123.2813      82-123.2384      83-125.3362      84-126.4242      85-123.1984
      86-125.1811      87-125.5558      88-125.5765      89-126.0010      90-126.0145
      91-125.4324      92-125.9416      93-123.2064      94-125.6899      95-126.9616
      96-125.5687      97-123.5615      98-124.8467      99-125.2982     100-126.3969
     101-125.0553     102-126.3903     103-126.9746     104-124.8566     105-125.9137
     106-123.2747     107-125.5489     108-123.5462     109-125.7499
 
 
 
 E-fermi :   1.1986     XC(G=0):  -6.6002     alpha+bet : -6.0218

 Fermi energy:         1.1986453522

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0402      1.00000
      2    -141.0362      1.00000
      3    -139.5843      1.00000
      4    -139.5542      1.00000
      5    -137.5687      1.00000
      6    -137.5554      1.00000
      7    -136.9652      1.00000
      8    -136.8838      1.00000
      9    -113.3718      1.00000
     10    -107.2626      1.00000
     11    -107.1290      1.00000
     12    -106.5636      1.00000
     13    -106.5621      1.00000
     14    -106.2482      1.00000
     15    -106.1703      1.00000
     16    -106.1486      1.00000
     17    -106.1478      1.00000
     18    -106.1454      1.00000
     19    -106.0468      1.00000
     20    -106.0206      1.00000
     21    -106.0087      1.00000
     22    -105.2233      1.00000
     23    -105.1823      1.00000
     24     -95.2824      1.00000
     25     -95.2778      1.00000
     26     -95.2595      1.00000
     27     -95.2592      1.00000
     28     -95.2365      1.00000
     29     -95.2322      1.00000
     30     -93.8148      1.00000
     31     -93.8126      1.00000
     32     -93.7846      1.00000
     33     -93.7823      1.00000
     34     -93.7801      1.00000
     35     -93.7493      1.00000
     36     -91.8363      1.00000
     37     -91.8247      1.00000
     38     -91.7634      1.00000
     39     -91.7539      1.00000
     40     -91.7505      1.00000
     41     -91.7409      1.00000
     42     -91.1923      1.00000
     43     -91.1794      1.00000
     44     -91.1692      1.00000
     45     -91.1085      1.00000
     46     -91.0973      1.00000
     47     -91.0891      1.00000
     48     -69.3239      1.00000
     49     -69.2974      1.00000
     50     -69.2573      1.00000
     51     -67.0114      1.00000
     52     -66.9924      1.00000
     53     -66.9719      1.00000
     54     -66.8773      1.00000
     55     -66.8511      1.00000
     56     -66.8461      1.00000
     57     -66.3396      1.00000
     58     -66.3373      1.00000
     59     -66.2947      1.00000
     60     -66.2942      1.00000
     61     -66.2412      1.00000
     62     -66.2408      1.00000
     63     -66.0052      1.00000
     64     -65.9907      1.00000
     65     -65.9330      1.00000
     66     -65.9238      1.00000
     67     -65.9085      1.00000
     68     -65.9075      1.00000
     69     -65.9015      1.00000
     70     -65.8976      1.00000
     71     -65.8935      1.00000
     72     -65.8880      1.00000
     73     -65.8845      1.00000
     74     -65.8648      1.00000
     75     -65.8424      1.00000
     76     -65.8335      1.00000
     77     -65.8291      1.00000
     78     -65.8159      1.00000
     79     -65.7951      1.00000
     80     -65.7783      1.00000
     81     -65.7715      1.00000
     82     -65.7673      1.00000
     83     -65.7566      1.00000
     84     -65.7151      1.00000
     85     -65.7054      1.00000
     86     -65.6771      1.00000
     87     -64.9940      1.00000
     88     -64.9553      1.00000
     89     -64.9540      1.00000
     90     -64.9168      1.00000
     91     -64.9063      1.00000
     92     -64.8632      1.00000
     93     -26.2336      1.00000
     94     -25.8771      1.00000
     95     -25.2135      1.00000
     96     -25.0805      1.00000
     97     -24.8780      1.00000
     98     -24.8469      1.00000
     99     -24.8394      1.00000
    100     -24.7919      1.00000
    101     -24.5608      1.00000
    102     -24.4386      1.00000
    103     -24.4169      1.00000
    104     -24.3753      1.00000
    105     -24.2778      1.00000
    106     -24.2507      1.00000
    107     -24.2192      1.00000
    108     -23.9034      1.00000
    109     -23.7831      1.00000
    110     -23.4468      1.00000
    111     -23.1758      1.00000
    112     -23.1405      1.00000
    113     -23.1269      1.00000
    114     -23.1044      1.00000
    115     -22.9843      1.00000
    116     -22.9514      1.00000
    117     -22.9331      1.00000
    118     -22.9188      1.00000
    119     -22.4265      1.00000
    120     -22.4102      1.00000
    121     -22.3697      1.00000
    122     -22.3230      1.00000
    123     -22.2900      1.00000
    124     -22.2849      1.00000
    125     -22.2449      1.00000
    126     -22.2174      1.00000
    127     -22.1989      1.00000
    128     -22.1948      1.00000
    129     -22.1809      1.00000
    130     -22.1504      1.00000
    131     -22.1238      1.00000
    132     -22.0851      1.00000
    133     -22.0675      1.00000
    134     -22.0513      1.00000
    135     -22.0377      1.00000
    136     -22.0264      1.00000
    137     -21.9541      1.00000
    138     -21.9302      1.00000
    139     -21.8248      1.00000
    140     -21.7828      1.00000
    141     -21.7693      1.00000
    142     -21.7288      1.00000
    143     -21.7049      1.00000
    144     -21.6655      1.00000
    145     -21.6477      1.00000
    146     -21.6277      1.00000
    147     -21.6123      1.00000
    148     -21.5893      1.00000
    149     -21.4723      1.00000
    150     -21.4414      1.00000
    151     -20.5751      1.00000
    152     -20.4980      1.00000
    153     -20.4472      1.00000
    154     -20.4093      1.00000
    155     -19.8385      1.00000
    156     -19.8139      1.00000
    157     -19.5904      1.00000
    158     -19.5457      1.00000
    159     -19.4326      1.00000
    160     -19.3684      1.00000
    161     -19.3555      1.00000
    162     -19.2940      1.00000
    163     -19.2304      1.00000
    164     -19.1579      1.00000
    165     -14.7564      1.00000
    166     -13.8633      1.00000
    167     -13.5546      1.00000
    168     -13.1545      1.00000
    169     -13.0361      1.00000
    170     -12.8294      1.00000
    171     -12.5933      1.00000
    172     -12.5560      1.00000
    173     -12.1546      1.00000
    174     -11.9596      1.00000
    175     -11.9372      1.00000
    176     -11.7914      1.00000
    177     -11.7486      1.00000
    178     -11.6339      1.00000
    179     -11.5542      1.00000
    180     -11.3663      1.00000
    181     -11.1064      1.00000
    182     -10.8756      1.00000
    183     -10.6012      1.00000
    184     -10.4483      1.00000
    185     -10.4381      1.00000
    186     -10.3639      1.00000
    187     -10.2450      1.00000
    188     -10.0729      1.00000
    189     -10.0627      1.00000
    190      -9.9763      1.00000
    191      -9.8679      1.00000
    192      -9.7637      1.00000
    193      -9.7088      1.00000
    194      -9.6675      1.00000
    195      -9.6172      1.00000
    196      -9.5992      1.00000
    197      -9.5493      1.00000
    198      -9.5261      1.00000
    199      -9.3888      1.00000
    200      -9.3400      1.00000
    201      -9.3101      1.00000
    202      -9.2943      1.00000
    203      -9.1992      1.00000
    204      -9.1507      1.00000
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    520       9.5314      0.00000
 Fermi energy:         1.1986453522

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0400      1.00000
      2    -141.0362      1.00000
      3    -139.5844      1.00000
      4    -139.5543      1.00000
      5    -137.5687      1.00000
      6    -137.5555      1.00000
      7    -136.9653      1.00000
      8    -136.8838      1.00000
      9    -113.3488      1.00000
     10    -107.2624      1.00000
     11    -107.1290      1.00000
     12    -106.5636      1.00000
     13    -106.5621      1.00000
     14    -106.2482      1.00000
     15    -106.1703      1.00000
     16    -106.1486      1.00000
     17    -106.1478      1.00000
     18    -106.1454      1.00000
     19    -106.0468      1.00000
     20    -106.0206      1.00000
     21    -106.0087      1.00000
     22    -105.2233      1.00000
     23    -105.1823      1.00000
     24     -95.2826      1.00000
     25     -95.2777      1.00000
     26     -95.2594      1.00000
     27     -95.2592      1.00000
     28     -95.2365      1.00000
     29     -95.2321      1.00000
     30     -93.8148      1.00000
     31     -93.8126      1.00000
     32     -93.7846      1.00000
     33     -93.7823      1.00000
     34     -93.7801      1.00000
     35     -93.7493      1.00000
     36     -91.8363      1.00000
     37     -91.8247      1.00000
     38     -91.7634      1.00000
     39     -91.7539      1.00000
     40     -91.7504      1.00000
     41     -91.7409      1.00000
     42     -91.1923      1.00000
     43     -91.1794      1.00000
     44     -91.1692      1.00000
     45     -91.1085      1.00000
     46     -91.0973      1.00000
     47     -91.0891      1.00000
     48     -69.2801      1.00000
     49     -69.2494      1.00000
     50     -69.2304      1.00000
     51     -67.0110      1.00000
     52     -66.9921      1.00000
     53     -66.9716      1.00000
     54     -66.8773      1.00000
     55     -66.8511      1.00000
     56     -66.8461      1.00000
     57     -66.3396      1.00000
     58     -66.3373      1.00000
     59     -66.2947      1.00000
     60     -66.2942      1.00000
     61     -66.2411      1.00000
     62     -66.2408      1.00000
     63     -66.0052      1.00000
     64     -65.9907      1.00000
     65     -65.9330      1.00000
     66     -65.9238      1.00000
     67     -65.9085      1.00000
     68     -65.9075      1.00000
     69     -65.9015      1.00000
     70     -65.8975      1.00000
     71     -65.8935      1.00000
     72     -65.8880      1.00000
     73     -65.8845      1.00000
     74     -65.8648      1.00000
     75     -65.8424      1.00000
     76     -65.8335      1.00000
     77     -65.8290      1.00000
     78     -65.8158      1.00000
     79     -65.7951      1.00000
     80     -65.7783      1.00000
     81     -65.7715      1.00000
     82     -65.7673      1.00000
     83     -65.7566      1.00000
     84     -65.7150      1.00000
     85     -65.7054      1.00000
     86     -65.6770      1.00000
     87     -64.9940      1.00000
     88     -64.9553      1.00000
     89     -64.9540      1.00000
     90     -64.9168      1.00000
     91     -64.9063      1.00000
     92     -64.8632      1.00000
     93     -26.2315      1.00000
     94     -25.8752      1.00000
     95     -25.2121      1.00000
     96     -25.0790      1.00000
     97     -24.8763      1.00000
     98     -24.8463      1.00000
     99     -24.8385      1.00000
    100     -24.7917      1.00000
    101     -24.5431      1.00000
    102     -24.4386      1.00000
    103     -24.4167      1.00000
    104     -24.3733      1.00000
    105     -24.2769      1.00000
    106     -24.2506      1.00000
    107     -24.2192      1.00000
    108     -23.9010      1.00000
    109     -23.7808      1.00000
    110     -23.4440      1.00000
    111     -23.1726      1.00000
    112     -23.1394      1.00000
    113     -23.1237      1.00000
    114     -23.1041      1.00000
    115     -22.9830      1.00000
    116     -22.9507      1.00000
    117     -22.9321      1.00000
    118     -22.9173      1.00000
    119     -22.4245      1.00000
    120     -22.4089      1.00000
    121     -22.3460      1.00000
    122     -22.3194      1.00000
    123     -22.2874      1.00000
    124     -22.2816      1.00000
    125     -22.2432      1.00000
    126     -22.2165      1.00000
    127     -22.1973      1.00000
    128     -22.1905      1.00000
    129     -22.1793      1.00000
    130     -22.1479      1.00000
    131     -22.1192      1.00000
    132     -22.0842      1.00000
    133     -22.0646      1.00000
    134     -22.0489      1.00000
    135     -22.0340      1.00000
    136     -22.0257      1.00000
    137     -21.9484      1.00000
    138     -21.9276      1.00000
    139     -21.8240      1.00000
    140     -21.7823      1.00000
    141     -21.7692      1.00000
    142     -21.7286      1.00000
    143     -21.7047      1.00000
    144     -21.6655      1.00000
    145     -21.6476      1.00000
    146     -21.6276      1.00000
    147     -21.6123      1.00000
    148     -21.5893      1.00000
    149     -21.4723      1.00000
    150     -21.4414      1.00000
    151     -20.5749      1.00000
    152     -20.4980      1.00000
    153     -20.4472      1.00000
    154     -20.4093      1.00000
    155     -19.8385      1.00000
    156     -19.8139      1.00000
    157     -19.5904      1.00000
    158     -19.5457      1.00000
    159     -19.4323      1.00000
    160     -19.3680      1.00000
    161     -19.3554      1.00000
    162     -19.2939      1.00000
    163     -19.2303      1.00000
    164     -19.1579      1.00000
    165     -14.7547      1.00000
    166     -13.8619      1.00000
    167     -13.5525      1.00000
    168     -13.1542      1.00000
    169     -13.0359      1.00000
    170     -12.8283      1.00000
    171     -12.5906      1.00000
    172     -12.5551      1.00000
    173     -12.1487      1.00000
    174     -11.9590      1.00000
    175     -11.9361      1.00000
    176     -11.7870      1.00000
    177     -11.7465      1.00000
    178     -11.6337      1.00000
    179     -11.5507      1.00000
    180     -11.3642      1.00000
    181     -11.1056      1.00000
    182     -10.8743      1.00000
    183     -10.5972      1.00000
    184     -10.4468      1.00000
    185     -10.4376      1.00000
    186     -10.3621      1.00000
    187     -10.2443      1.00000
    188     -10.0706      1.00000
    189     -10.0607      1.00000
    190      -9.9750      1.00000
    191      -9.8607      1.00000
    192      -9.7634      1.00000
    193      -9.7067      1.00000
    194      -9.6649      1.00000
    195      -9.6163      1.00000
    196      -9.5966      1.00000
    197      -9.5487      1.00000
    198      -9.5258      1.00000
    199      -9.3872      1.00000
    200      -9.3388      1.00000
    201      -9.3048      1.00000
    202      -9.2921      1.00000
    203      -9.1914      1.00000
    204      -9.1479      1.00000
    205      -9.0805      1.00000
    206      -8.9959      1.00000
    207      -8.9108      1.00000
    208      -8.8847      1.00000
    209      -8.8669      1.00000
    210      -8.8370      1.00000
    211      -8.7480      1.00000
    212      -8.6934      1.00000
    213      -8.6794      1.00000
    214      -8.5971      1.00000
    215      -8.5517      1.00000
    216      -8.5411      1.00000
    217      -8.4790      1.00000
    218      -8.4213      1.00000
    219      -8.3582      1.00000
    220      -8.3328      1.00000
    221      -8.2988      1.00000
    222      -8.2373      1.00000
    223      -8.1237      1.00000
    224      -8.0409      1.00000
    225      -7.9600      1.00000
    226      -7.9145      1.00000
    227      -7.8596      1.00000
    228      -7.5025      1.00000
    229      -7.4826      1.00000
    230      -7.4568      1.00000
    231      -7.4486      1.00000
    232      -7.2073      1.00000
    233      -7.1553      1.00000
    234      -7.1044      1.00000
    235      -7.0839      1.00000
    236      -7.0164      1.00000
    237      -7.0096      1.00000
    238      -6.9375      1.00000
    239      -6.8977      1.00000
    240      -6.8494      1.00000
    241      -6.8335      1.00000
    242      -6.6976      1.00000
    243      -6.6571      1.00000
    244      -6.6406      1.00000
    245      -6.6170      1.00000
    246      -6.5452      1.00000
    247      -6.5217      1.00000
    248      -6.4708      1.00000
    249      -6.4084      1.00000
    250      -6.3406      1.00000
    251      -6.3249      1.00000
    252      -6.3124      1.00000
    253      -6.2919      1.00000
    254      -6.2748      1.00000
    255      -6.2072      1.00000
    256      -6.1830      1.00000
    257      -6.1672      1.00000
    258      -6.1145      1.00000
    259      -6.1005      1.00000
    260      -6.0865      1.00000
    261      -6.0639      1.00000
    262      -6.0300      1.00000
    263      -6.0264      1.00000
    264      -6.0017      1.00000
    265      -5.9828      1.00000
    266      -5.9305      1.00000
    267      -5.9135      1.00000
    268      -5.9041      1.00000
    269      -5.8868      1.00000
    270      -5.8541      1.00000
    271      -5.8124      1.00000
    272      -5.7884      1.00000
    273      -5.7485      1.00000
    274      -5.6992      1.00000
    275      -5.6836      1.00000
    276      -5.6728      1.00000
    277      -5.6616      1.00000
    278      -5.6500      1.00000
    279      -5.6363      1.00000
    280      -5.6231      1.00000
    281      -5.5987      1.00000
    282      -5.5977      1.00000
    283      -5.5766      1.00000
    284      -5.5212      1.00000
    285      -5.5001      1.00000
    286      -5.4865      1.00000
    287      -5.4715      1.00000
    288      -5.4430      1.00000
    289      -5.4084      1.00000
    290      -5.4025      1.00000
    291      -5.3654      1.00000
    292      -5.3430      1.00000
    293      -5.3397      1.00000
    294      -5.2859      1.00000
    295      -5.2402      1.00000
    296      -5.2302      1.00000
    297      -5.2029      1.00000
    298      -5.1945      1.00000
    299      -5.1558      1.00000
    300      -5.1367      1.00000
    301      -5.1166      1.00000
    302      -5.0696      1.00000
    303      -5.0454      1.00000
    304      -4.9804      1.00000
    305      -4.9500      1.00000
    306      -4.9407      1.00000
    307      -4.9335      1.00000
    308      -4.9267      1.00000
    309      -4.8771      1.00000
    310      -4.8662      1.00000
    311      -4.8167      1.00000
    312      -4.8020      1.00000
    313      -4.5422      1.00000
    314      -4.5360      1.00000
    315      -4.5074      1.00000
    316      -4.4978      1.00000
    317      -4.4569      1.00000
    318      -4.3735      1.00000
    319      -4.3364      1.00000
    320      -4.2960      1.00000
    321      -4.2673      1.00000
    322      -4.2500      1.00000
    323      -4.2270      1.00000
    324      -4.2153      1.00000
    325      -4.1742      1.00000
    326      -4.1629      1.00000
    327      -4.1369      1.00000
    328      -4.1216      1.00000
    329      -4.0292      1.00000
    330      -4.0038      1.00000
    331      -3.9977      1.00000
    332      -3.9767      1.00000
    333      -3.9440      1.00000
    334      -3.9113      1.00000
    335      -3.9010      1.00000
    336      -3.8910      1.00000
    337      -3.8452      1.00000
    338      -3.7997      1.00000
    339      -3.7871      1.00000
    340      -3.7690      1.00000
    341      -3.7098      1.00000
    342      -3.6821      1.00000
    343      -3.6661      1.00000
    344      -3.6400      1.00000
    345      -3.6023      1.00000
    346      -3.5847      1.00000
    347      -3.5611      1.00000
    348      -3.5525      1.00000
    349      -3.5444      1.00000
    350      -3.5066      1.00000
    351      -3.4951      1.00000
    352      -3.4752      1.00000
    353      -3.4628      1.00000
    354      -3.4371      1.00000
    355      -3.4195      1.00000
    356      -3.3813      1.00000
    357      -3.3762      1.00000
    358      -3.3465      1.00000
    359      -3.3281      1.00000
    360      -3.2785      1.00000
    361      -3.2420      1.00000
    362      -3.2308      1.00000
    363      -3.2048      1.00000
    364      -3.1403      1.00000
    365      -2.9651      1.00000
    366      -2.9309      1.00000
    367      -2.8732      1.00000
    368      -2.8595      1.00000
    369      -2.7783      1.00000
    370      -2.7414      1.00000
    371      -2.5163      1.00000
    372      -2.4670      1.00000
    373      -2.2479      1.00000
    374      -2.2110      1.00000
    375      -2.0666      1.00000
    376      -1.9944      1.00000
    377      -1.9729      1.00000
    378      -1.9419      1.00000
    379      -1.8848      1.00000
    380      -1.8702      1.00000
    381       0.1308      1.00000
    382       0.1530      1.00000
    383       0.1642      1.00000
    384       0.1909      1.00000
    385       0.3547      1.00000
    386       2.1538      0.00000
    387       3.3544      0.00000
    388       3.9417      0.00000
    389       4.1653      0.00000
    390       4.4437      0.00000
    391       4.4552      0.00000
    392       4.5916      0.00000
    393       4.8312      0.00000
    394       4.9114      0.00000
    395       4.9991      0.00000
    396       5.2499      0.00000
    397       5.2643      0.00000
    398       5.3525      0.00000
    399       5.3891      0.00000
    400       5.4596      0.00000
    401       5.4703      0.00000
    402       5.5070      0.00000
    403       5.5690      0.00000
    404       5.7031      0.00000
    405       5.7059      0.00000
    406       5.7545      0.00000
    407       5.7947      0.00000
    408       5.8077      0.00000
    409       5.8652      0.00000
    410       5.9263      0.00000
    411       5.9676      0.00000
    412       6.1464      0.00000
    413       6.1800      0.00000
    414       6.2073      0.00000
    415       6.2697      0.00000
    416       6.2805      0.00000
    417       6.3471      0.00000
    418       6.3804      0.00000
    419       6.4638      0.00000
    420       6.5373      0.00000
    421       6.6055      0.00000
    422       6.6302      0.00000
    423       6.6597      0.00000
    424       6.7127      0.00000
    425       6.7699      0.00000
    426       6.7905      0.00000
    427       6.8187      0.00000
    428       6.8423      0.00000
    429       6.8913      0.00000
    430       6.9072      0.00000
    431       6.9416      0.00000
    432       6.9924      0.00000
    433       7.0323      0.00000
    434       7.0480      0.00000
    435       7.0761      0.00000
    436       7.1080      0.00000
    437       7.1243      0.00000
    438       7.1386      0.00000
    439       7.1575      0.00000
    440       7.1841      0.00000
    441       7.2506      0.00000
    442       7.2686      0.00000
    443       7.2806      0.00000
    444       7.2937      0.00000
    445       7.3361      0.00000
    446       7.3571      0.00000
    447       7.4074      0.00000
    448       7.4143      0.00000
    449       7.4333      0.00000
    450       7.4389      0.00000
    451       7.4441      0.00000
    452       7.4781      0.00000
    453       7.5037      0.00000
    454       7.5513      0.00000
    455       7.5702      0.00000
    456       7.6156      0.00000
    457       7.6674      0.00000
    458       7.6757      0.00000
    459       7.7083      0.00000
    460       7.7239      0.00000
    461       7.7369      0.00000
    462       7.7721      0.00000
    463       7.7934      0.00000
    464       7.8222      0.00000
    465       7.8364      0.00000
    466       7.8691      0.00000
    467       7.9172      0.00000
    468       7.9237      0.00000
    469       7.9496      0.00000
    470       7.9767      0.00000
    471       8.0096      0.00000
    472       8.0191      0.00000
    473       8.0531      0.00000
    474       8.0714      0.00000
    475       8.1009      0.00000
    476       8.1201      0.00000
    477       8.1359      0.00000
    478       8.1825      0.00000
    479       8.2112      0.00000
    480       8.2619      0.00000
    481       8.2891      0.00000
    482       8.3178      0.00000
    483       8.3622      0.00000
    484       8.4021      0.00000
    485       8.4351      0.00000
    486       8.4453      0.00000
    487       8.4607      0.00000
    488       8.4950      0.00000
    489       8.5232      0.00000
    490       8.5459      0.00000
    491       8.5772      0.00000
    492       8.6212      0.00000
    493       8.6595      0.00000
    494       8.6702      0.00000
    495       8.6771      0.00000
    496       8.7549      0.00000
    497       8.7585      0.00000
    498       8.7760      0.00000
    499       8.8187      0.00000
    500       8.8813      0.00000
    501       8.9170      0.00000
    502       8.9507      0.00000
    503       8.9734      0.00000
    504       8.9929      0.00000
    505       9.0238      0.00000
    506       9.0678      0.00000
    507       9.1047      0.00000
    508       9.1464      0.00000
    509       9.1693      0.00000
    510       9.2006      0.00000
    511       9.2505      0.00000
    512       9.3040      0.00000
    513       9.3176      0.00000
    514       9.3312      0.00000
    515       9.3879      0.00000
    516       9.4229      0.00000
    517       9.4605      0.00000
    518       9.4862      0.00000
    519       9.4975      0.00000
    520       9.5437      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.023  15.929 -16.241   0.006   0.049  -0.009   0.005   0.043
 15.929   3.732  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.241  -6.566  15.471   0.000   0.017  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.829   0.001   0.023 -63.505   0.001
  0.049  -0.012   0.017   0.001 -72.821  -0.041   0.001 -63.498
 -0.009   0.005  -0.007   0.023  -0.041 -72.852   0.019  -0.035
  0.005  -0.000  -0.001 -63.505   0.001   0.019 -55.429   0.001
  0.043  -0.011   0.007   0.001 -63.498  -0.035   0.001 -55.423
 -0.009   0.005  -0.001   0.019  -0.035 -63.525   0.016  -0.029
  0.003  -0.002  -0.003   8.861  -0.001   0.012   5.251   0.002
  0.051   0.007  -0.039  -0.001   8.864  -0.023   0.002   5.250
 -0.024  -0.008   0.032   0.012  -0.023   8.848   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.046   0.006  -0.002   0.039   0.006
  0.013  -0.002   0.013  -0.002   0.051   0.008  -0.001   0.045
 -0.047   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.008
 -0.012   0.003   0.002  -0.004   0.000  -0.013  -0.002  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.000   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.016   0.005  -0.040  -0.002   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.020  -0.044  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.025
 -0.015   0.023  -0.019   0.011  -0.029   0.042   0.011  -0.029
 -0.015  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.011   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.981  15.912 -16.260   0.009   0.038  -0.003   0.008   0.033
 15.912   3.758  -6.483  -0.002  -0.006   0.001  -0.002  -0.004
-16.260  -6.483  15.933   0.006  -0.014   0.015   0.004  -0.008
  0.009  -0.002   0.006 -72.809   0.008   0.000 -63.495   0.004
  0.038  -0.006  -0.014   0.008 -72.814   0.002   0.004 -63.493
 -0.003   0.001   0.015   0.000   0.002 -72.818   0.004  -0.005
  0.008  -0.002   0.004 -63.495   0.004   0.004 -55.420   0.001
  0.033  -0.004  -0.008   0.004 -63.493  -0.005   0.001 -55.415
 -0.002   0.001   0.010   0.004  -0.005 -63.500   0.006  -0.010
  0.011   0.003  -0.006   8.844   0.037  -0.036   5.250   0.039
  0.015  -0.006   0.026   0.037   8.789   0.072   0.039   5.190
  0.000   0.001  -0.012  -0.036   0.072   8.817  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.012  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.037   0.009
  0.001   0.013  -0.015  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.000  -0.001  -0.012   0.000  -0.001
  0.026  -0.008  -0.036   0.008   0.002  -0.007   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.030
 -0.054   0.017   0.070   0.002   0.005  -0.026   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.037  -0.017   0.009  -0.006  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.000   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.019   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.033   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.017  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.052  -0.030  -0.006   0.059
  0.001  -0.002   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.002   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.058  -0.001  -0.028  -0.138   0.089   0.030   0.147  -0.095  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.176
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.060  -0.083   0.082  -0.085   0.088  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.224  -0.181   0.088  -0.260   0.193  -0.002   0.008  -0.005  -0.053   0.039   0.041   0.080
 -0.000   0.089  -0.001   0.082  -0.181   2.144  -0.087   0.193  -0.174   0.002  -0.005   0.005   0.030  -0.056   0.039  -0.031
 -0.000   0.030   0.000  -0.085   0.088  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.088  -0.260   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.095   0.001  -0.087   0.193  -0.174   0.092  -0.206   0.211  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.005  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.001  -0.053   0.030   0.001   0.058  -0.032  -0.000  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.039  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.996   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.176  -0.000  -0.058   0.080  -0.031   0.063  -0.087   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.007   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.815  -0.001   0.037  -0.276   0.191  -0.040   0.301  -0.208   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.037  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.191  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.208   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.062  -0.001   0.002  -0.002  -0.023   0.020   0.005   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.003  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.005   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.004   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2644: real time      0.2650
    STRESS:  cpu time      3.0562: real time      3.0634
    FORCOR:  cpu time      0.4174: real time      0.4184
    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   980.16242   980.16242   980.16242
  Ewald    -815.85110  -425.15891 -3670.01628  -140.85188 -1290.07144  -761.84920
  Hartree 22230.57302 22670.94818 19727.83546  -149.42395 -1103.12094  -660.15490
  E(xc)   -4580.80216 -4580.22852 -4579.75709    -0.14001     0.02461    -0.22834
  Local  -36780.18080-37624.01022-31428.70050   291.44483  2391.68718  1416.35691
  n-local   435.61910   422.93971   417.60129    -0.70183    -1.27501     2.87429
  augment  3756.45014  3759.14156  3758.54550    -0.64712     0.16745     0.25180
  Kinetic 14774.27282 14796.56393 14794.52234     0.37456     2.54353     2.72061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.24344     0.35816     0.19313     0.05459    -0.04462    -0.02883
  in kB       0.16701     0.24571     0.13250     0.03745    -0.03061    -0.01978
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.37
      direct lattice vectors                 reciprocal lattice vectors
    13.605559469  0.019807417  0.059270229     0.073438018  0.042045245  0.000031541
    -6.785465121 11.851872492 -0.119524944    -0.000125796  0.084309905  0.000701352
     0.062656265 -0.120294484 14.471893363    -0.000301807  0.000524127  0.069105122

  length of vectors
    13.605702987 13.657368146 14.472528946     0.084622374  0.084312916  0.069107769


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.869E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.434E+01 -.655E+00 -.762E+01
   0.286E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.779E+01 0.301E+00 -.224E+01
   -.314E+03 0.965E+02 -.221E+03   0.306E+03 -.961E+02 0.218E+03   0.776E+01 -.420E+00 0.276E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.115E+01 -.194E+01 -.203E+01
   0.314E+03 0.203E+03 -.111E+03   -.313E+03 -.205E+03 0.109E+03   -.112E+01 0.198E+01 0.203E+01
   -.373E+02 -.247E+03 -.269E+03   0.364E+02 0.247E+03 0.269E+03   0.927E+00 -.613E+00 -.489E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.195E+03   0.706E+01 -.176E+01 0.466E+00
   0.325E+02 0.311E+03 0.293E+03   -.318E+02 -.312E+03 -.294E+03   -.655E+00 0.778E+00 0.439E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.682E+01 0.191E+01 -.424E+00
   -.211E+03 -.925E+02 0.132E+03   0.214E+03 0.946E+02 -.138E+03   -.312E+01 -.217E+01 0.576E+01
   -.629E+02 0.257E+03 0.252E+03   0.604E+02 -.258E+03 -.244E+03   0.251E+01 0.541E+00 -.758E+01
   0.764E+02 -.269E+03 -.275E+03   -.736E+02 0.270E+03 0.267E+03   -.281E+01 -.750E+00 0.781E+01
   0.215E+03 0.103E+03 -.147E+03   -.218E+03 -.106E+03 0.153E+03   0.299E+01 0.227E+01 -.583E+01
   -.714E+02 0.214E+03 0.200E+03   0.684E+02 -.213E+03 -.198E+03   0.306E+01 -.152E+01 -.110E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.697E+01 0.556E+01 -.147E+01
   0.535E+02 0.351E+03 0.162E+03   -.456E+02 -.351E+03 -.167E+03   -.784E+01 0.580E+00 0.463E+01
   -.184E+03 0.294E+02 -.120E+03   0.187E+03 -.361E+02 0.127E+03   -.326E+01 0.668E+01 -.740E+01
   -.324E+03 0.265E+03 -.115E+03   0.324E+03 -.268E+03 0.104E+03   0.342E-01 0.278E+01 0.112E+02
   0.301E+03 -.680E+02 0.230E+03   -.300E+03 0.696E+02 -.219E+03   -.271E+00 -.159E+01 -.110E+02
   0.217E+03 -.525E+02 0.135E+03   -.221E+03 0.592E+02 -.143E+03   0.377E+01 -.675E+01 0.715E+01
   -.405E+02 -.295E+03 -.156E+03   0.323E+02 0.296E+03 0.161E+03   0.821E+01 -.384E+00 -.458E+01
   0.202E+03 0.173E+03 -.219E+03   -.195E+03 -.167E+03 0.218E+03   -.711E+01 -.565E+01 0.172E+01
   -.844E+02 -.422E+03 -.514E+02   0.873E+02 0.423E+03 0.504E+02   -.287E+01 -.117E+01 0.938E+00
   0.105E+03 0.311E+02 -.674E+02   -.105E+03 -.275E+02 0.667E+02   -.800E+00 -.385E+01 0.731E+00
   0.139E+03 0.105E+03 -.650E+02   -.137E+03 -.110E+03 0.628E+02   -.264E+01 0.534E+01 0.230E+01
   -.211E+02 -.178E+03 -.325E+02   0.248E+02 0.179E+03 0.283E+02   -.386E+01 -.779E+00 0.440E+01
   0.863E+02 -.948E+02 0.979E+02   -.862E+02 0.954E+02 -.960E+02   -.134E+00 -.613E+00 -.194E+01
   0.104E+03 -.743E+02 0.788E+02   -.104E+03 0.732E+02 -.851E+02   -.195E+00 0.107E+01 0.652E+01
   -.819E+02 0.681E+02 -.715E+02   0.818E+02 -.671E+02 0.779E+02   0.146E+00 -.108E+01 -.668E+01
   -.210E+03 0.703E+02 -.149E+02   0.211E+03 -.715E+02 0.128E+02   -.950E+00 0.125E+01 0.214E+01
   -.573E+02 0.725E+02 -.128E+03   0.602E+02 -.689E+02 0.126E+03   -.305E+01 -.370E+01 0.248E+01
   0.774E+02 0.120E+03 0.747E+02   -.814E+02 -.121E+03 -.707E+02   0.406E+01 0.807E+00 -.422E+01
   -.957E+02 -.241E+02 0.102E+03   0.928E+02 0.290E+02 -.997E+02   0.297E+01 -.510E+01 -.233E+01
   -.993E+01 0.136E+03 0.996E+02   0.935E+01 -.133E+03 -.103E+03   0.612E+00 -.314E+01 0.328E+01
   -.132E+03 -.521E+02 0.730E+02   0.131E+03 0.484E+02 -.724E+02   0.859E+00 0.385E+01 -.639E+00
   0.535E+02 -.646E+02 0.119E+03   -.563E+02 0.611E+02 -.116E+03   0.292E+01 0.373E+01 -.234E+01
   0.293E+01 -.144E+03 -.111E+03   -.228E+01 0.141E+03 0.114E+03   -.683E+00 0.319E+01 -.308E+01
   -.181E+03 0.270E+02 -.215E+03   0.195E+03 -.611E+02 0.221E+03   -.139E+02 0.342E+02 -.593E+01
   -.208E+03 0.228E+03 -.143E+03   0.227E+03 -.244E+03 0.142E+03   -.183E+02 0.160E+02 0.101E+01
   0.731E+02 -.153E+03 -.233E+03   -.519E+02 0.167E+03 0.251E+03   -.212E+02 -.146E+02 -.181E+02
   -.107E+03 -.158E+03 0.261E+03   0.133E+03 0.153E+03 -.276E+03   -.253E+02 0.533E+01 0.151E+02
   0.236E+03 0.588E+02 0.291E+03   -.241E+03 -.467E+02 -.316E+03   0.517E+01 -.121E+02 0.250E+02
   0.628E+02 0.174E+02 -.196E+03   -.370E+02 -.500E+01 0.213E+03   -.259E+02 -.125E+02 -.172E+02
   -.150E+03 -.120E+03 0.279E+03   0.178E+03 0.108E+03 -.291E+03   -.282E+02 0.118E+02 0.121E+02
   0.324E+02 -.468E+02 -.151E+03   -.409E+02 0.509E+02 0.155E+03   0.850E+01 -.413E+01 -.349E+01
   0.176E+03 -.294E+02 0.208E+03   -.190E+03 0.634E+02 -.214E+03   0.138E+02 -.342E+02 0.621E+01
   0.190E+03 -.212E+03 0.154E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.154E+02 -.246E+01
   -.101E+03 -.123E+03 -.222E+03   0.106E+03 0.111E+03 0.247E+03   -.489E+01 0.120E+02 -.252E+02
   -.480E+02 -.991E+02 0.271E+03   0.686E+02 0.821E+02 -.293E+03   -.206E+02 0.170E+02 0.215E+02
   0.639E+02 0.110E+03 -.265E+03   -.847E+02 -.936E+02 0.287E+03   0.209E+02 -.166E+02 -.218E+02
   -.157E+02 0.155E+03 0.293E+03   -.105E+02 -.167E+03 -.311E+03   0.263E+02 0.118E+02 0.183E+02
   -.102E+03 0.120E+02 -.422E+02   0.791E+02 -.618E+01 0.539E+02   0.231E+02 -.586E+01 -.116E+02
   -.364E+02 0.478E+02 0.141E+03   0.450E+02 -.525E+02 -.144E+03   -.859E+01 0.470E+01 0.328E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.109E+03 0.300E+03   0.279E+02 -.118E+02 -.121E+02
   -.780E+02 0.131E+03 0.233E+03   0.566E+02 -.145E+03 -.250E+03   0.215E+02 0.140E+02 0.171E+02
   -.167E+03 -.208E+03 0.334E+02   0.154E+03 0.226E+03 -.202E+02   0.127E+02 -.188E+02 -.133E+02
   -.837E+02 -.123E+03 -.194E+03   0.821E+02 0.124E+03 0.206E+03   0.160E+01 -.962E+00 -.128E+02
   0.368E+03 -.781E+02 0.155E+03   -.396E+03 0.640E+02 -.157E+03   0.279E+02 0.141E+02 0.249E+01
   -.190E+03 0.301E+03 0.410E+02   0.214E+03 -.311E+03 -.270E+02   -.233E+02 0.981E+01 -.141E+02
   -.314E+03 -.332E+03 0.805E+02   0.323E+03 0.362E+03 -.742E+02   -.961E+01 -.300E+02 -.637E+01
   0.395E+03 0.150E+02 0.338E+02   -.422E+03 -.341E+02 -.214E+02   0.269E+02 0.192E+02 -.124E+02
   -.227E+03 0.252E+03 0.154E+03   0.264E+03 -.261E+03 -.157E+03   -.374E+02 0.860E+01 0.309E+01
   0.456E+03 0.422E+02 -.124E+03   -.479E+03 -.456E+02 0.132E+03   0.224E+02 0.341E+01 -.864E+01
   -.339E+01 0.354E+03 -.152E+03   0.199E+02 -.369E+03 0.179E+03   -.166E+02 0.145E+02 -.265E+02
   0.677E+02 -.370E+03 0.314E+01   -.906E+02 0.380E+03 -.157E+02   0.231E+02 -.106E+02 0.126E+02
   -.427E+03 -.427E+02 0.120E+03   0.449E+03 0.457E+02 -.129E+03   -.218E+02 -.301E+01 0.898E+01
   0.247E+03 -.274E+03 -.160E+03   -.284E+03 0.283E+03 0.163E+03   0.372E+02 -.903E+01 -.277E+01
   -.397E+01 -.329E+03 0.143E+03   -.124E+02 0.344E+03 -.170E+03   0.164E+02 -.147E+02 0.267E+02
   -.399E+03 0.646E+02 -.171E+03   0.426E+03 -.501E+02 0.174E+03   -.276E+02 -.146E+02 -.272E+01
   -.389E+03 0.693E+02 -.212E+02   0.416E+03 -.497E+02 0.108E+02   -.278E+02 -.197E+02 0.104E+02
   0.379E+03 0.294E+03 -.558E+02   -.388E+03 -.324E+03 0.498E+02   0.921E+01 0.299E+02 0.599E+01
   0.147E+03 0.198E+03 -.461E+02   -.134E+03 -.217E+03 0.330E+02   -.129E+02 0.193E+02 0.131E+02
   0.823E+02 0.138E+03 0.187E+03   -.804E+02 -.138E+03 -.200E+03   -.188E+01 0.836E+00 0.128E+02
   0.841E+02 -.326E+03 -.255E+03   -.637E+02 0.347E+03 0.268E+03   -.205E+02 -.217E+02 -.124E+02
   -.841E+02 -.292E+03 -.400E+03   0.893E+02 0.305E+03 0.421E+03   -.524E+01 -.136E+02 -.207E+02
   0.195E+03 0.153E+03 -.298E+03   -.221E+03 -.140E+03 0.318E+03   0.263E+02 -.132E+02 -.202E+02
   -.140E+02 0.170E+03 0.328E+03   -.107E+02 -.177E+03 -.353E+03   0.248E+02 0.663E+01 0.245E+02
   0.571E+00 -.204E+03 0.392E+03   0.235E+01 0.202E+03 -.422E+03   -.294E+01 0.242E+01 0.301E+02
   0.113E+03 0.263E+03 -.337E+03   -.116E+03 -.260E+03 0.366E+03   0.354E+01 -.271E+01 -.297E+02
   -.866E+02 0.310E+03 0.236E+03   0.660E+02 -.331E+03 -.248E+03   0.207E+02 0.215E+02 0.121E+02
   0.183E+03 -.418E+02 -.395E+03   -.189E+03 0.512E+02 0.415E+03   0.549E+01 -.939E+01 -.199E+02
   -.180E+03 0.457E+02 0.380E+03   0.186E+03 -.550E+02 -.400E+03   -.576E+01 0.932E+01 0.195E+02
   -.220E+03 -.171E+03 0.310E+03   0.245E+03 0.157E+03 -.332E+03   -.252E+02 0.136E+02 0.220E+02
   0.415E+02 -.315E+03 -.239E+03   -.168E+02 0.323E+03 0.262E+03   -.249E+02 -.756E+01 -.230E+02
   0.918E+02 0.319E+03 0.400E+03   -.973E+02 -.332E+03 -.421E+03   0.552E+01 0.131E+02 0.208E+02
   0.232E+03 -.528E+02 0.301E+03   -.230E+03 0.775E+02 -.319E+03   -.156E+01 -.248E+02 0.181E+02
   -.149E+03 0.131E+02 -.293E+03   0.143E+03 -.357E+02 0.313E+03   0.580E+01 0.226E+02 -.203E+02
   0.169E+03 -.197E+02 0.300E+03   -.163E+03 0.420E+02 -.321E+03   -.660E+01 -.223E+02 0.207E+02
   0.121E+03 0.117E+03 0.354E+03   -.113E+03 -.111E+03 -.376E+03   -.815E+01 -.645E+01 0.219E+02
   -.131E+03 -.113E+03 -.369E+03   0.122E+03 0.107E+03 0.390E+03   0.848E+01 0.606E+01 -.219E+02
   -.361E+03 0.139E+03 -.182E+03   0.360E+03 -.165E+03 0.197E+03   0.105E+01 0.261E+02 -.156E+02
   0.302E+03 -.339E+03 -.140E+03   -.326E+03 0.361E+03 0.131E+03   0.238E+02 -.218E+02 0.846E+01
   0.179E+03 -.384E+03 0.480E+02   -.185E+03 0.404E+03 -.509E+02   0.612E+01 -.195E+02 0.297E+01
   0.937E+02 0.270E+03 -.479E+02   -.970E+02 -.285E+03 0.267E+02   0.340E+01 0.158E+02 0.213E+02
   -.221E+03 -.266E+02 -.184E+03   0.228E+03 0.268E+02 0.180E+03   -.710E+01 -.180E+00 0.404E+01
   0.195E+03 0.233E+03 -.629E+02   -.206E+03 -.237E+03 0.382E+02   0.113E+02 0.378E+01 0.248E+02
   0.322E+03 0.334E+03 0.934E+02   -.339E+03 -.348E+03 -.103E+03   0.168E+02 0.137E+02 0.936E+01
   -.325E+03 0.338E+02 -.962E+02   0.348E+03 -.342E+02 0.733E+02   -.233E+02 0.402E+00 0.230E+02
   -.423E+03 -.608E+02 0.876E+00   0.444E+03 0.694E+02 -.257E+02   -.215E+02 -.864E+01 0.249E+02
   0.127E+03 -.263E+03 -.104E+02   -.136E+03 0.271E+03 -.171E+02   0.929E+01 -.863E+01 0.276E+02
   0.352E+03 -.160E+01 0.443E+02   -.374E+03 -.353E+01 -.200E+02   0.221E+02 0.514E+01 -.244E+02
   -.725E+02 0.224E+03 0.387E+02   0.803E+02 -.232E+03 -.108E+02   -.778E+01 0.798E+01 -.279E+02
   0.273E+03 0.135E+02 0.210E+03   -.281E+03 -.134E+02 -.206E+03   0.730E+01 -.394E-01 -.407E+01
   0.327E+03 -.257E+02 0.828E+02   -.350E+03 0.260E+02 -.602E+02   0.236E+02 -.388E+00 -.227E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.352E+03 -.116E+03   -.238E+02 0.214E+02 -.807E+01
   -.171E+03 0.459E+03 -.204E+02   0.177E+03 -.479E+03 0.234E+02   -.590E+01 0.205E+02 -.300E+01
   -.166E+03 -.168E+03 0.882E+02   0.177E+03 0.170E+03 -.632E+02   -.108E+02 -.250E+01 -.251E+02
   -.311E+03 -.341E+03 -.106E+03   0.327E+03 0.355E+03 0.115E+03   -.166E+02 -.140E+02 -.942E+01
   -.165E+03 -.302E+03 0.829E+02   0.170E+03 0.316E+03 -.616E+02   -.553E+01 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.319E+01 0.393E+01 0.223E+01   -.455E-12 0.398E-12 -.490E-12   0.342E+01 -.417E+01 -.186E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46104      3.98334      8.28735         0.036650     -0.004649      0.032783
     -1.28045      2.62393     12.87992        -0.010335      0.000730      0.003566
      8.16077      9.12793      1.52446         0.009000     -0.006790     -0.004255
      3.01186      7.85000      7.92463        -0.000242      0.011042      0.005571
      3.85163      3.93020      6.45809        -0.011680     -0.001523     -0.003453
     -1.23420     10.43313     11.26851        -0.000310     -0.001098     -0.010180
      4.94084      9.08310      1.39834        -0.008971      0.002366     -0.011471
      8.11870      1.28865      3.14613        -0.005999     -0.006136      0.002367
      1.93836      2.66806     13.00039         0.003972      0.000667      0.011990
     -3.66652     11.63765     13.02742        -0.000434     -0.010050      0.000963
      5.39160      8.94644     12.82012         0.003616      0.000880      0.003255
      1.48040      2.80664      1.57793         0.004562      0.011228      0.010435
     10.55091      0.10482      1.36709        -0.002851      0.004350     -0.000700
     -1.49881      5.22032      8.00300         0.002511     -0.007895      0.004403
      9.61953      3.91767      3.23765         0.006293      0.005929      0.004119
      5.10197      1.13472      3.32027         0.000879      0.002292     -0.001461
      1.71027      5.13099     11.19344        -0.003059      0.006899      0.001851
      8.39178      1.09311      6.23443         0.008933      0.007948      0.001868
     -1.53451     10.64016      8.16305        -0.006844      0.004912     -0.009043
      5.16875      6.62886      3.19666        -0.003165      0.004520      0.000944
      1.77614     10.61793     11.08819         0.006334      0.006443     -0.006554
     -2.74901      7.82727     11.15467        -0.008412      0.000911     -0.001486
      8.37249      6.53306      6.40525         0.002856     -0.001217      0.003804
     -1.41182      5.07457     11.17073        -0.016174      0.002110      0.002947
      5.30309      1.30766      6.54050        -0.008339      0.003246      0.012862
      5.27655      6.61985      6.43468         0.033314      0.007425      0.019856
     -3.04080      7.90003      8.06695         0.000948      0.003114     -0.006044
      3.65423      3.88879      3.29493        -0.012664     -0.028962      0.004844
      3.22725      7.87130     11.08853         0.000797      0.035699     -0.007240
      9.92371      3.84846      6.31952        -0.007257     -0.006467     -0.002839
     -4.05594     11.83694      1.70277        -0.002572      0.003647      0.005063
      1.57672      5.16554      7.93903        -0.046169      0.004408     -0.037135
      1.55225     10.45839      7.86465        -0.005830     -0.000952     -0.004753
     -5.11439      8.97975     12.99198         0.003286     -0.000828      0.004102
      8.30366      6.66763      3.22158         0.011965     -0.012813     -0.006045
     10.93342     -0.08300     12.69580        -0.004034     -0.007396     -0.017019
     11.99023      2.76693      1.40628         0.000066      0.004306     -0.002159
     11.91236      1.26047      1.50926         0.006836      0.000040      0.000954
     -1.35669      8.80298     11.15951         0.006356     -0.007536      0.000576
      0.01985      5.39719     11.56537         0.009832      0.003088      0.005362
     -1.95215      6.86375      7.71085         0.000653      0.009502     -0.001814
      2.12933      6.55094      7.46507         0.000885     -0.004142     -0.004626
      6.77410      1.53074      6.84378        -0.002585      0.003142      0.000349
      5.15779     10.64192     12.37996        -0.003189      0.011023     -0.001821
      6.59595      9.18527      1.54193         0.008674     -0.001551      0.001303
     -5.03171     10.48613     12.88099        -0.002109     -0.005072     -0.007088
      8.24839      2.91759      3.28860        -0.005882      0.003667      0.002108
      4.72208      5.23807      6.90880        -0.004288      0.015707      0.006893
      4.48745      2.72106      2.84728        -0.008994      0.014975      0.001093
      2.38803      9.02860     11.55210         0.013238     -0.020739     -0.000621
      0.08928     10.25094      7.53703         0.006691     -0.003894     -0.010373
      8.78308      4.85086      6.71379         0.004460     -0.007511      0.017691
      0.28295      2.55278     12.86689        -0.011205     -0.003748      0.000107
      1.72200      1.11461      2.02152         0.004721     -0.006209      0.003405
      6.86145      6.36699      2.85189        -0.004625     -0.000259     -0.004751
     10.98184      3.50370      2.24899         0.013070     -0.011982     -0.001985
     -2.30580     10.95089     12.32647        -0.001632     -0.004137      0.005456
     -1.86847      3.75903     11.86090         0.008253      0.002350      0.001228
     11.14371      4.11518      7.19108        -0.011934     -0.002605      0.000110
      4.46021      7.69831      7.19803        -0.007002     -0.003695      0.000472
      4.70615      0.15985      7.31132        -0.003341     -0.001802      0.007229
      4.67264      7.99679     11.50604        -0.005429     -0.011520     -0.011952
      4.47729      7.93086      2.40665        -0.008534     -0.009073      0.010712
      3.82984      0.02358      2.86946        -0.002879     -0.005335     -0.002192
     -4.28057      7.63474      7.21163         0.006704     -0.002308     -0.003279
      2.38575      3.81615     11.97761         0.001466      0.014295     -0.017821
      2.20825      3.77202      2.87588         0.001751      0.005097      0.002022
      3.05064     11.72956     11.52585         0.008120      0.003895      0.004836
      8.75534      7.99260      2.54571        -0.006816      0.004580     -0.003236
      2.16716     11.61819      7.12313         0.005315     -0.001771     -0.000817
      2.40375      4.08755      7.18597         0.004703     -0.000896      0.004455
     -4.10861      8.23205     12.15745        -0.011707      0.005868      0.004688
      9.19107      0.78627      2.08243         0.004323      0.002876     -0.012739
     -0.21425      3.22369      1.67844        -0.003615     -0.004460     -0.003815
      0.24832     10.87157     11.72204         0.004003      0.000248      0.012304
     -2.36254      6.16159     11.60005         0.010407     -0.018626      0.001027
      0.16499      5.04667      7.44851         0.038875     -0.000017      0.010793
      2.30412      9.15832      7.33534         0.002547     -0.008837     -0.008466
      4.54644      2.61334      7.04454         0.000216     -0.006401      0.003421
      7.08608      8.52918     12.72950         0.013539      0.000298      0.003864
      4.33591     10.47743      1.84041        -0.005237     -0.000513      0.008380
      2.55203      1.27421     12.56770         0.007156      0.001810     -0.009195
      9.22757      5.57258      2.75139        -0.016915      0.012627     -0.016434
      6.69666      6.74486      6.89486        -0.033088      0.006802     -0.007556
      6.63030      0.87563      2.68671        -0.003352      0.004363     -0.009848
     -2.53326      9.28330      7.71126        -0.000576     -0.004740     -0.000340
      2.62556      6.56474     11.51974        -0.013189     -0.028910      0.007189
      4.27008      5.18637      2.85723         0.011131      0.019098     -0.004624
     11.69756      1.24877     12.41503         0.012329      0.010292      0.000483
     -4.82545     10.50737      1.98939        -0.010199     -0.009674      0.006212
      9.42258      2.45393      6.62474         0.010430      0.010453     -0.006661
     11.71401      3.05820     14.39288         0.006760     -0.009345     -0.004828
     -1.52886     11.04437      9.79177         0.005931     -0.001316      0.007146
     -1.49904      4.79847      9.67380         0.005701      0.003883      0.012672
      3.23627      7.86378      9.49787        -0.009566     -0.009219      0.005081
      5.00861      1.19628      5.07134        -0.002656      0.008594     -0.009695
      4.71014      8.58981     14.33350        -0.008870     -0.001484      0.003132
     -3.47738     11.81025      0.31404        -0.002245     -0.006380     -0.000619
     10.29984      4.07242      4.86885        -0.006485      0.023619      0.005772
      5.05671      6.78578      4.96766        -0.010824     -0.005058     -0.024918
     -3.43180      7.75595      9.52688         0.001607     -0.005196      0.000850
      1.77286      5.00387      9.40979         0.007683      0.005270      0.043063
      3.63199      3.91054      4.88453         0.007681      0.008202     -0.006590
     10.34954     -0.06126     14.08415         0.004022      0.002217      0.000158
     -4.83730      8.69870      0.01061        -0.006046      0.009633      0.003627
      8.39445      0.64939      4.61496        -0.004147     -0.011858     -0.011441
      1.84402     10.53809      9.33525        -0.004006     -0.005683      0.002210
      2.16130      3.17213      0.06486         0.005086      0.003733      0.001665
      8.43367      6.90579      4.72173         0.001378     -0.016044     -0.015709
 -----------------------------------------------------------------------------------
    total drift:                                0.232487     -0.243553      0.372431


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65970680 eV

  energy  without entropy=    -1006.65970680  energy(sigma->0) =    -1006.65970680
 
 d Force = 0.3140502E-04[ 0.280E-04, 0.349E-04]  d Energy = 0.1720239E-04 0.142E-04
 d Force =-0.1059878E+00[-0.106E+00,-0.106E+00]  d Ewald  =-0.1116437E+00 0.566E-02


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


    POTLOK:  cpu time      2.2671: real time      2.2747


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


 stress matrix after NEB project (eV)
      0.24344      0.05300     -0.02883
      0.05459      0.35816     -0.04249
     -0.02881     -0.04462      0.19313
  FORCES: max atom, RMS     0.059414    0.017149
  FORCE total and by dimension    0.179041    0.046169
  Stress total and by dimension    0.485884    0.358155


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


    WAVPRE:  cpu time      0.0193: real time      0.0195
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0023

 real space projection operators:
  total allocation   :      46124.32 KBytes
  max/ min on nodes  :       1728.82       1040.81

    ORTHCH:  cpu time      0.1638: real time      0.1641
    POTLOK:  cpu time      2.2823: real time      2.2877
    EDDIAG:  cpu time      0.4862: real time      0.4873
     LOOP+:  cpu time     36.8076: real time     36.9038


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




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


    TRIAL :  cpu time      2.4347: real time      2.4405
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4424: real time      2.4481

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.9110081E-05  (-0.1364050E-04)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2828895 magnetization      -0.0127917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16298722
  Ewald energy   TEWEN  =     -4910.63754909
  -Hartree energ DENC   =    -64629.41057894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97131986
  PAW double counting   =     84584.90716697   -92018.53126629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.39863757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971624 eV

  energy without entropy =    -1006.65971624  energy(sigma->0) =    -1006.65971624


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




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


    TRIAL :  cpu time      2.1774: real time      2.1825
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1787: real time      2.1839

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) :-0.6123737E-06  (-0.6113003E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2828895 magnetization      -0.0127917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16298722
  Ewald energy   TEWEN  =     -4910.63754909
  -Hartree energ DENC   =    -64629.41057894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97131986
  PAW double counting   =     84584.90716697   -92018.53126629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.39863818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971685 eV

  energy without entropy =    -1006.65971685  energy(sigma->0) =    -1006.65971685


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




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


    TRIAL :  cpu time      1.8121: real time      1.8164
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8134: real time      1.8178

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.1176231E-06  (-0.1173995E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2828895 magnetization      -0.0127917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16298722
  Ewald energy   TEWEN  =     -4910.63754909
  -Hartree energ DENC   =    -64629.41057894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97131986
  PAW double counting   =     84584.90716697   -92018.53126629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.39863830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971697 eV

  energy without entropy =    -1006.65971697  energy(sigma->0) =    -1006.65971697


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




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


    TRIAL :  cpu time      1.6503: real time      1.6543
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6512: real time      1.6556

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.5810580E-07  (-0.5727431E-07)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2828895 magnetization      -0.0127917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16298722
  Ewald energy   TEWEN  =     -4910.63754909
  -Hartree energ DENC   =    -64629.41057894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97131986
  PAW double counting   =     84584.90716697   -92018.53126629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.39863835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971702 eV

  energy without entropy =    -1006.65971702  energy(sigma->0) =    -1006.65971702


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




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


    TRIAL :  cpu time      1.6388: real time      1.6427
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1829: real time      0.1833
    --------------------------------------------
      LOOP:  cpu time      1.8226: real time      1.8275

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3857713E-07  (-0.4021895E-07)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2824803 magnetization      -0.0127657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16298722
  Ewald energy   TEWEN  =     -4910.63754909
  -Hartree energ DENC   =    -64629.41057894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97131986
  PAW double counting   =     84584.90716697   -92018.53126629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.39863839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971706 eV

  energy without entropy =    -1006.65971706  energy(sigma->0) =    -1006.65971706


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




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


    POTLOK:  cpu time      0.4898: real time      0.4910
    SETDIJ:  cpu time      1.7590: real time      1.7632
    TRIAL :  cpu time      1.8198: real time      1.8244
    CORREC:  cpu time      3.1305: real time      3.1381
    EDDIAG:  cpu time      0.4785: real time      0.4797
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.8294: real time      7.8487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5616719E-05  (-0.1585982E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827839 magnetization      -0.0127591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16298722
  Ewald energy   TEWEN  =     -4910.63754909
  -Hartree energ DENC   =    -64629.28346360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96615097
  PAW double counting   =     84584.70885023   -92018.29416865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.55936013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971145 eV

  energy without entropy =    -1006.65971145  energy(sigma->0) =    -1006.65971145


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


  average scaling for gradient   0.9263


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0195       2 -53.6113       3 -53.6406       4 -55.0873       5 -55.0882
       6 -50.9500       7 -51.6367       8 -51.0317       9 -51.6235      10-104.3618
      11-105.3241      12-105.3453      13-104.4015      14-106.3048      15-105.3206
      16-105.2257      17-105.7415      18-105.4229      19-105.3220      20-105.7411
      21-105.1877      22-105.1949      23-106.4373      24 -85.3712      25 -85.5347
      26 -86.5944      27 -85.0020      28 -85.5065      29 -85.4829      30 -85.2807
      31 -84.9434      32 -86.5860      33 -85.5045      34 -84.9056      35 -85.4364
      36 -84.9334      37 -84.9568      38-124.8526      39-123.2340      40-125.5191
      41-125.4660      42-127.4578      43-125.6080      44-125.0530      45-124.9276
      46-124.7995      47-123.3513      48-127.4554      49-125.4218      50-125.3882
      51-125.5164      52-126.0180      53-124.9002      54-125.0770      55-125.5896
      56-125.1842      57-122.9772      58-126.1821      59-125.5951      60-127.3646
      61-125.4374      62-125.3698      63-123.6861      64-125.0075      65-125.4395
      66-123.6656      67-125.4023      68-124.9986      69-126.2359      70-125.4625
      71-127.3581      72-125.1017      73-123.0462      74-125.1363      75-123.1428
      76-125.2764      77-126.3806      78-126.8209      79-126.8209      80-125.0865
      81-123.2809      82-123.2381      83-125.3361      84-126.4238      85-123.1977
      86-125.1801      87-125.5570      88-125.5772      89-126.0015      90-126.0150
      91-125.4310      92-125.9432      93-123.2068      94-125.6898      95-126.9630
      96-125.5677      97-123.5612      98-124.8468      99-125.2969     100-126.3978
     101-125.0553     102-126.3927     103-126.9760     104-124.8568     105-125.9149
     106-123.2740     107-125.5476     108-123.5462     109-125.7494
 
 
 
 E-fermi :   1.1989     XC(G=0):  -6.6002     alpha+bet : -6.0218

 Fermi energy:         1.1988529475

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0414      1.00000
      2    -141.0378      1.00000
      3    -139.5853      1.00000
      4    -139.5557      1.00000
      5    -137.5686      1.00000
      6    -137.5556      1.00000
      7    -136.9646      1.00000
      8    -136.8834      1.00000
      9    -113.3204      1.00000
     10    -107.2617      1.00000
     11    -107.1288      1.00000
     12    -106.5654      1.00000
     13    -106.5630      1.00000
     14    -106.2468      1.00000
     15    -106.1694      1.00000
     16    -106.1477      1.00000
     17    -106.1469      1.00000
     18    -106.1447      1.00000
     19    -106.0461      1.00000
     20    -106.0205      1.00000
     21    -106.0075      1.00000
     22    -105.2232      1.00000
     23    -105.1821      1.00000
     24     -95.2837      1.00000
     25     -95.2794      1.00000
     26     -95.2609      1.00000
     27     -95.2607      1.00000
     28     -95.2378      1.00000
     29     -95.2338      1.00000
     30     -93.8158      1.00000
     31     -93.8136      1.00000
     32     -93.7860      1.00000
     33     -93.7837      1.00000
     34     -93.7810      1.00000
     35     -93.7508      1.00000
     36     -91.8362      1.00000
     37     -91.8249      1.00000
     38     -91.7633      1.00000
     39     -91.7537      1.00000
     40     -91.7507      1.00000
     41     -91.7411      1.00000
     42     -91.1918      1.00000
     43     -91.1789      1.00000
     44     -91.1687      1.00000
     45     -91.1081      1.00000
     46     -91.0969      1.00000
     47     -91.0887      1.00000
     48     -69.2748      1.00000
     49     -69.2484      1.00000
     50     -69.2082      1.00000
     51     -67.0105      1.00000
     52     -66.9916      1.00000
     53     -66.9710      1.00000
     54     -66.8771      1.00000
     55     -66.8509      1.00000
     56     -66.8459      1.00000
     57     -66.3414      1.00000
     58     -66.3382      1.00000
     59     -66.2965      1.00000
     60     -66.2952      1.00000
     61     -66.2426      1.00000
     62     -66.2421      1.00000
     63     -66.0038      1.00000
     64     -65.9893      1.00000
     65     -65.9317      1.00000
     66     -65.9230      1.00000
     67     -65.9076      1.00000
     68     -65.9067      1.00000
     69     -65.9005      1.00000
     70     -65.8969      1.00000
     71     -65.8929      1.00000
     72     -65.8871      1.00000
     73     -65.8835      1.00000
     74     -65.8640      1.00000
     75     -65.8415      1.00000
     76     -65.8326      1.00000
     77     -65.8284      1.00000
     78     -65.8152      1.00000
     79     -65.7944      1.00000
     80     -65.7771      1.00000
     81     -65.7713      1.00000
     82     -65.7672      1.00000
     83     -65.7554      1.00000
     84     -65.7144      1.00000
     85     -65.7053      1.00000
     86     -65.6759      1.00000
     87     -64.9939      1.00000
     88     -64.9552      1.00000
     89     -64.9538      1.00000
     90     -64.9167      1.00000
     91     -64.9062      1.00000
     92     -64.8630      1.00000
     93     -26.2348      1.00000
     94     -25.8783      1.00000
     95     -25.2140      1.00000
     96     -25.0807      1.00000
     97     -24.8781      1.00000
     98     -24.8471      1.00000
     99     -24.8397      1.00000
    100     -24.7926      1.00000
    101     -24.5598      1.00000
    102     -24.4389      1.00000
    103     -24.4171      1.00000
    104     -24.3762      1.00000
    105     -24.2774      1.00000
    106     -24.2507      1.00000
    107     -24.2193      1.00000
    108     -23.9048      1.00000
    109     -23.7839      1.00000
    110     -23.4479      1.00000
    111     -23.1762      1.00000
    112     -23.1412      1.00000
    113     -23.1273      1.00000
    114     -23.1057      1.00000
    115     -22.9847      1.00000
    116     -22.9518      1.00000
    117     -22.9336      1.00000
    118     -22.9191      1.00000
    119     -22.4267      1.00000
    120     -22.4105      1.00000
    121     -22.3692      1.00000
    122     -22.3224      1.00000
    123     -22.2902      1.00000
    124     -22.2841      1.00000
    125     -22.2449      1.00000
    126     -22.2169      1.00000
    127     -22.1990      1.00000
    128     -22.1950      1.00000
    129     -22.1811      1.00000
    130     -22.1505      1.00000
    131     -22.1238      1.00000
    132     -22.0853      1.00000
    133     -22.0672      1.00000
    134     -22.0510      1.00000
    135     -22.0372      1.00000
    136     -22.0261      1.00000
    137     -21.9534      1.00000
    138     -21.9296      1.00000
    139     -21.8243      1.00000
    140     -21.7828      1.00000
    141     -21.7694      1.00000
    142     -21.7289      1.00000
    143     -21.7053      1.00000
    144     -21.6655      1.00000
    145     -21.6476      1.00000
    146     -21.6275      1.00000
    147     -21.6117      1.00000
    148     -21.5888      1.00000
    149     -21.4720      1.00000
    150     -21.4413      1.00000
    151     -20.5745      1.00000
    152     -20.4977      1.00000
    153     -20.4475      1.00000
    154     -20.4099      1.00000
    155     -19.8387      1.00000
    156     -19.8144      1.00000
    157     -19.5902      1.00000
    158     -19.5456      1.00000
    159     -19.4319      1.00000
    160     -19.3677      1.00000
    161     -19.3548      1.00000
    162     -19.2938      1.00000
    163     -19.2301      1.00000
    164     -19.1576      1.00000
    165     -14.7574      1.00000
    166     -13.8641      1.00000
    167     -13.5557      1.00000
    168     -13.1549      1.00000
    169     -13.0366      1.00000
    170     -12.8301      1.00000
    171     -12.5933      1.00000
    172     -12.5564      1.00000
    173     -12.1543      1.00000
    174     -11.9599      1.00000
    175     -11.9374      1.00000
    176     -11.7914      1.00000
    177     -11.7488      1.00000
    178     -11.6342      1.00000
    179     -11.5538      1.00000
    180     -11.3676      1.00000
    181     -11.1071      1.00000
    182     -10.8765      1.00000
    183     -10.6013      1.00000
    184     -10.4484      1.00000
    185     -10.4384      1.00000
    186     -10.3640      1.00000
    187     -10.2453      1.00000
    188     -10.0729      1.00000
    189     -10.0631      1.00000
    190      -9.9763      1.00000
    191      -9.8671      1.00000
    192      -9.7640      1.00000
    193      -9.7087      1.00000
    194      -9.6674      1.00000
    195      -9.6175      1.00000
    196      -9.5995      1.00000
    197      -9.5495      1.00000
    198      -9.5267      1.00000
    199      -9.3888      1.00000
    200      -9.3400      1.00000
    201      -9.3098      1.00000
    202      -9.2944      1.00000
    203      -9.1988      1.00000
    204      -9.1504      1.00000
    205      -9.0811      1.00000
    206      -8.9973      1.00000
    207      -8.9113      1.00000
    208      -8.8899      1.00000
    209      -8.8679      1.00000
    210      -8.8373      1.00000
    211      -8.7552      1.00000
    212      -8.6960      1.00000
    213      -8.6807      1.00000
    214      -8.5977      1.00000
    215      -8.5539      1.00000
    216      -8.5412      1.00000
    217      -8.4814      1.00000
    218      -8.4216      1.00000
    219      -8.3587      1.00000
    220      -8.3329      1.00000
    221      -8.2998      1.00000
    222      -8.2376      1.00000
    223      -8.1239      1.00000
    224      -8.0411      1.00000
    225      -7.9638      1.00000
    226      -7.9145      1.00000
    227      -7.8627      1.00000
    228      -7.5030      1.00000
    229      -7.4842      1.00000
    230      -7.4582      1.00000
    231      -7.4506      1.00000
    232      -7.2104      1.00000
    233      -7.1592      1.00000
    234      -7.1067      1.00000
    235      -7.0943      1.00000
    236      -7.0435      1.00000
    237      -7.0174      1.00000
    238      -6.9444      1.00000
    239      -6.9076      1.00000
    240      -6.8638      1.00000
    241      -6.8358      1.00000
    242      -6.7002      1.00000
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    245      -6.6185      1.00000
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    249      -6.4098      1.00000
    250      -6.3426      1.00000
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    252      -6.3166      1.00000
    253      -6.2924      1.00000
    254      -6.2756      1.00000
    255      -6.2081      1.00000
    256      -6.1848      1.00000
    257      -6.1699      1.00000
    258      -6.1172      1.00000
    259      -6.1014      1.00000
    260      -6.0879      1.00000
    261      -6.0670      1.00000
    262      -6.0365      1.00000
    263      -6.0329      1.00000
    264      -6.0037      1.00000
    265      -5.9859      1.00000
    266      -5.9419      1.00000
    267      -5.9151      1.00000
    268      -5.9054      1.00000
    269      -5.8886      1.00000
    270      -5.8565      1.00000
    271      -5.8140      1.00000
    272      -5.7916      1.00000
    273      -5.7496      1.00000
    274      -5.6999      1.00000
    275      -5.6855      1.00000
    276      -5.6749      1.00000
    277      -5.6645      1.00000
    278      -5.6508      1.00000
    279      -5.6367      1.00000
    280      -5.6247      1.00000
    281      -5.6016      1.00000
    282      -5.5979      1.00000
    283      -5.5773      1.00000
    284      -5.5235      1.00000
    285      -5.5009      1.00000
    286      -5.4915      1.00000
    287      -5.4743      1.00000
    288      -5.4477      1.00000
    289      -5.4113      1.00000
    290      -5.4044      1.00000
    291      -5.3690      1.00000
    292      -5.3457      1.00000
    293      -5.3420      1.00000
    294      -5.2882      1.00000
    295      -5.2422      1.00000
    296      -5.2326      1.00000
    297      -5.2044      1.00000
    298      -5.1953      1.00000
    299      -5.1587      1.00000
    300      -5.1383      1.00000
    301      -5.1175      1.00000
    302      -5.0707      1.00000
    303      -5.0461      1.00000
    304      -4.9812      1.00000
    305      -4.9529      1.00000
    306      -4.9429      1.00000
    307      -4.9345      1.00000
    308      -4.9276      1.00000
    309      -4.8776      1.00000
    310      -4.8674      1.00000
    311      -4.8167      1.00000
    312      -4.8034      1.00000
    313      -4.5428      1.00000
    314      -4.5391      1.00000
    315      -4.5078      1.00000
    316      -4.4988      1.00000
    317      -4.4657      1.00000
    318      -4.3740      1.00000
    319      -4.3368      1.00000
    320      -4.3040      1.00000
    321      -4.2686      1.00000
    322      -4.2579      1.00000
    323      -4.2342      1.00000
    324      -4.2178      1.00000
    325      -4.1753      1.00000
    326      -4.1665      1.00000
    327      -4.1379      1.00000
    328      -4.1220      1.00000
    329      -4.0316      1.00000
    330      -4.0074      1.00000
    331      -3.9996      1.00000
    332      -3.9775      1.00000
    333      -3.9444      1.00000
    334      -3.9118      1.00000
    335      -3.9013      1.00000
    336      -3.8941      1.00000
    337      -3.8456      1.00000
    338      -3.8005      1.00000
    339      -3.7893      1.00000
    340      -3.7702      1.00000
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    342      -3.6824      1.00000
    343      -3.6727      1.00000
    344      -3.6409      1.00000
    345      -3.6026      1.00000
    346      -3.5859      1.00000
    347      -3.5622      1.00000
    348      -3.5532      1.00000
    349      -3.5463      1.00000
    350      -3.5066      1.00000
    351      -3.4953      1.00000
    352      -3.4757      1.00000
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    356      -3.3815      1.00000
    357      -3.3762      1.00000
    358      -3.3469      1.00000
    359      -3.3282      1.00000
    360      -3.2785      1.00000
    361      -3.2421      1.00000
    362      -3.2307      1.00000
    363      -3.2047      1.00000
    364      -3.1403      1.00000
    365      -2.9649      1.00000
    366      -2.9307      1.00000
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    368      -2.8594      1.00000
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    370      -2.7419      1.00000
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    374      -2.2111      1.00000
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    376      -1.9941      1.00000
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    382       0.0010      1.00000
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    384       0.0476      1.00000
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    520       9.5315      0.00000
 Fermi energy:         1.1988529475

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0413      1.00000
      2    -141.0378      1.00000
      3    -139.5853      1.00000
      4    -139.5557      1.00000
      5    -137.5686      1.00000
      6    -137.5557      1.00000
      7    -136.9647      1.00000
      8    -136.8835      1.00000
      9    -113.2971      1.00000
     10    -107.2615      1.00000
     11    -107.1288      1.00000
     12    -106.5654      1.00000
     13    -106.5630      1.00000
     14    -106.2469      1.00000
     15    -106.1694      1.00000
     16    -106.1477      1.00000
     17    -106.1469      1.00000
     18    -106.1447      1.00000
     19    -106.0461      1.00000
     20    -106.0205      1.00000
     21    -106.0075      1.00000
     22    -105.2232      1.00000
     23    -105.1821      1.00000
     24     -95.2838      1.00000
     25     -95.2793      1.00000
     26     -95.2608      1.00000
     27     -95.2607      1.00000
     28     -95.2379      1.00000
     29     -95.2337      1.00000
     30     -93.8158      1.00000
     31     -93.8136      1.00000
     32     -93.7860      1.00000
     33     -93.7837      1.00000
     34     -93.7810      1.00000
     35     -93.7507      1.00000
     36     -91.8362      1.00000
     37     -91.8248      1.00000
     38     -91.7633      1.00000
     39     -91.7538      1.00000
     40     -91.7506      1.00000
     41     -91.7411      1.00000
     42     -91.1918      1.00000
     43     -91.1789      1.00000
     44     -91.1687      1.00000
     45     -91.1081      1.00000
     46     -91.0969      1.00000
     47     -91.0887      1.00000
     48     -69.2308      1.00000
     49     -69.2002      1.00000
     50     -69.1811      1.00000
     51     -67.0102      1.00000
     52     -66.9913      1.00000
     53     -66.9708      1.00000
     54     -66.8771      1.00000
     55     -66.8509      1.00000
     56     -66.8459      1.00000
     57     -66.3414      1.00000
     58     -66.3382      1.00000
     59     -66.2964      1.00000
     60     -66.2951      1.00000
     61     -66.2426      1.00000
     62     -66.2421      1.00000
     63     -66.0038      1.00000
     64     -65.9893      1.00000
     65     -65.9317      1.00000
     66     -65.9230      1.00000
     67     -65.9076      1.00000
     68     -65.9067      1.00000
     69     -65.9005      1.00000
     70     -65.8968      1.00000
     71     -65.8928      1.00000
     72     -65.8871      1.00000
     73     -65.8835      1.00000
     74     -65.8640      1.00000
     75     -65.8415      1.00000
     76     -65.8326      1.00000
     77     -65.8283      1.00000
     78     -65.8152      1.00000
     79     -65.7944      1.00000
     80     -65.7771      1.00000
     81     -65.7713      1.00000
     82     -65.7672      1.00000
     83     -65.7554      1.00000
     84     -65.7143      1.00000
     85     -65.7053      1.00000
     86     -65.6758      1.00000
     87     -64.9939      1.00000
     88     -64.9552      1.00000
     89     -64.9538      1.00000
     90     -64.9167      1.00000
     91     -64.9062      1.00000
     92     -64.8630      1.00000
     93     -26.2328      1.00000
     94     -25.8764      1.00000
     95     -25.2126      1.00000
     96     -25.0792      1.00000
     97     -24.8765      1.00000
     98     -24.8464      1.00000
     99     -24.8388      1.00000
    100     -24.7925      1.00000
    101     -24.5421      1.00000
    102     -24.4388      1.00000
    103     -24.4169      1.00000
    104     -24.3743      1.00000
    105     -24.2765      1.00000
    106     -24.2506      1.00000
    107     -24.2193      1.00000
    108     -23.9023      1.00000
    109     -23.7816      1.00000
    110     -23.4451      1.00000
    111     -23.1731      1.00000
    112     -23.1400      1.00000
    113     -23.1241      1.00000
    114     -23.1053      1.00000
    115     -22.9834      1.00000
    116     -22.9510      1.00000
    117     -22.9326      1.00000
    118     -22.9177      1.00000
    119     -22.4247      1.00000
    120     -22.4093      1.00000
    121     -22.3455      1.00000
    122     -22.3188      1.00000
    123     -22.2876      1.00000
    124     -22.2809      1.00000
    125     -22.2431      1.00000
    126     -22.2160      1.00000
    127     -22.1974      1.00000
    128     -22.1907      1.00000
    129     -22.1793      1.00000
    130     -22.1480      1.00000
    131     -22.1193      1.00000
    132     -22.0843      1.00000
    133     -22.0643      1.00000
    134     -22.0485      1.00000
    135     -22.0335      1.00000
    136     -22.0253      1.00000
    137     -21.9477      1.00000
    138     -21.9270      1.00000
    139     -21.8234      1.00000
    140     -21.7823      1.00000
    141     -21.7693      1.00000
    142     -21.7287      1.00000
    143     -21.7051      1.00000
    144     -21.6654      1.00000
    145     -21.6474      1.00000
    146     -21.6274      1.00000
    147     -21.6117      1.00000
    148     -21.5888      1.00000
    149     -21.4720      1.00000
    150     -21.4413      1.00000
    151     -20.5743      1.00000
    152     -20.4976      1.00000
    153     -20.4475      1.00000
    154     -20.4099      1.00000
    155     -19.8387      1.00000
    156     -19.8144      1.00000
    157     -19.5902      1.00000
    158     -19.5457      1.00000
    159     -19.4316      1.00000
    160     -19.3673      1.00000
    161     -19.3547      1.00000
    162     -19.2937      1.00000
    163     -19.2300      1.00000
    164     -19.1576      1.00000
    165     -14.7556      1.00000
    166     -13.8627      1.00000
    167     -13.5536      1.00000
    168     -13.1546      1.00000
    169     -13.0364      1.00000
    170     -12.8289      1.00000
    171     -12.5906      1.00000
    172     -12.5555      1.00000
    173     -12.1484      1.00000
    174     -11.9593      1.00000
    175     -11.9363      1.00000
    176     -11.7871      1.00000
    177     -11.7466      1.00000
    178     -11.6340      1.00000
    179     -11.5503      1.00000
    180     -11.3655      1.00000
    181     -11.1063      1.00000
    182     -10.8751      1.00000
    183     -10.5974      1.00000
    184     -10.4470      1.00000
    185     -10.4379      1.00000
    186     -10.3622      1.00000
    187     -10.2446      1.00000
    188     -10.0707      1.00000
    189     -10.0611      1.00000
    190      -9.9750      1.00000
    191      -9.8599      1.00000
    192      -9.7637      1.00000
    193      -9.7066      1.00000
    194      -9.6648      1.00000
    195      -9.6166      1.00000
    196      -9.5969      1.00000
    197      -9.5490      1.00000
    198      -9.5263      1.00000
    199      -9.3872      1.00000
    200      -9.3388      1.00000
    201      -9.3046      1.00000
    202      -9.2921      1.00000
    203      -9.1910      1.00000
    204      -9.1476      1.00000
    205      -9.0804      1.00000
    206      -8.9957      1.00000
    207      -8.9109      1.00000
    208      -8.8843      1.00000
    209      -8.8667      1.00000
    210      -8.8366      1.00000
    211      -8.7475      1.00000
    212      -8.6938      1.00000
    213      -8.6792      1.00000
    214      -8.5968      1.00000
    215      -8.5514      1.00000
    216      -8.5408      1.00000
    217      -8.4788      1.00000
    218      -8.4212      1.00000
    219      -8.3579      1.00000
    220      -8.3327      1.00000
    221      -8.2984      1.00000
    222      -8.2373      1.00000
    223      -8.1237      1.00000
    224      -8.0405      1.00000
    225      -7.9610      1.00000
    226      -7.9142      1.00000
    227      -7.8607      1.00000
    228      -7.5028      1.00000
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    230      -7.4571      1.00000
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    234      -7.1052      1.00000
    235      -7.0847      1.00000
    236      -7.0164      1.00000
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    238      -6.9379      1.00000
    239      -6.8983      1.00000
    240      -6.8495      1.00000
    241      -6.8345      1.00000
    242      -6.6979      1.00000
    243      -6.6569      1.00000
    244      -6.6401      1.00000
    245      -6.6171      1.00000
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    250      -6.3407      1.00000
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    256      -6.1834      1.00000
    257      -6.1673      1.00000
    258      -6.1148      1.00000
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    260      -6.0867      1.00000
    261      -6.0637      1.00000
    262      -6.0303      1.00000
    263      -6.0262      1.00000
    264      -6.0019      1.00000
    265      -5.9831      1.00000
    266      -5.9301      1.00000
    267      -5.9133      1.00000
    268      -5.9040      1.00000
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    300      -5.1369      1.00000
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    433       7.0325      0.00000
    434       7.0480      0.00000
    435       7.0762      0.00000
    436       7.1080      0.00000
    437       7.1242      0.00000
    438       7.1384      0.00000
    439       7.1575      0.00000
    440       7.1841      0.00000
    441       7.2507      0.00000
    442       7.2687      0.00000
    443       7.2805      0.00000
    444       7.2936      0.00000
    445       7.3361      0.00000
    446       7.3572      0.00000
    447       7.4074      0.00000
    448       7.4144      0.00000
    449       7.4333      0.00000
    450       7.4390      0.00000
    451       7.4441      0.00000
    452       7.4782      0.00000
    453       7.5038      0.00000
    454       7.5515      0.00000
    455       7.5703      0.00000
    456       7.6157      0.00000
    457       7.6674      0.00000
    458       7.6758      0.00000
    459       7.7084      0.00000
    460       7.7239      0.00000
    461       7.7370      0.00000
    462       7.7721      0.00000
    463       7.7935      0.00000
    464       7.8222      0.00000
    465       7.8364      0.00000
    466       7.8691      0.00000
    467       7.9172      0.00000
    468       7.9237      0.00000
    469       7.9496      0.00000
    470       7.9767      0.00000
    471       8.0097      0.00000
    472       8.0192      0.00000
    473       8.0531      0.00000
    474       8.0714      0.00000
    475       8.1009      0.00000
    476       8.1202      0.00000
    477       8.1359      0.00000
    478       8.1826      0.00000
    479       8.2111      0.00000
    480       8.2620      0.00000
    481       8.2893      0.00000
    482       8.3180      0.00000
    483       8.3622      0.00000
    484       8.4022      0.00000
    485       8.4352      0.00000
    486       8.4454      0.00000
    487       8.4608      0.00000
    488       8.4951      0.00000
    489       8.5232      0.00000
    490       8.5460      0.00000
    491       8.5772      0.00000
    492       8.6213      0.00000
    493       8.6597      0.00000
    494       8.6703      0.00000
    495       8.6773      0.00000
    496       8.7549      0.00000
    497       8.7584      0.00000
    498       8.7759      0.00000
    499       8.8188      0.00000
    500       8.8816      0.00000
    501       8.9170      0.00000
    502       8.9506      0.00000
    503       8.9735      0.00000
    504       8.9930      0.00000
    505       9.0238      0.00000
    506       9.0678      0.00000
    507       9.1046      0.00000
    508       9.1465      0.00000
    509       9.1694      0.00000
    510       9.2006      0.00000
    511       9.2506      0.00000
    512       9.3041      0.00000
    513       9.3177      0.00000
    514       9.3312      0.00000
    515       9.3881      0.00000
    516       9.4230      0.00000
    517       9.4606      0.00000
    518       9.4863      0.00000
    519       9.4978      0.00000
    520       9.5437      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.010  15.919 -16.231   0.006   0.049  -0.009   0.005   0.043
 15.919   3.733  -6.570  -0.000  -0.012   0.005  -0.000  -0.011
-16.231  -6.570  15.479   0.000   0.017  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.788   0.001   0.023 -63.470   0.001
  0.049  -0.012   0.017   0.001 -72.780  -0.041   0.001 -63.463
 -0.009   0.005  -0.007   0.023  -0.041 -72.811   0.019  -0.035
  0.005  -0.000  -0.001 -63.470   0.001   0.019 -55.399   0.001
  0.043  -0.011   0.007   0.001 -63.463  -0.035   0.001 -55.393
 -0.009   0.005  -0.001   0.019  -0.035 -63.489   0.016  -0.029
  0.003  -0.002  -0.003   8.885  -0.001   0.012   5.271   0.002
  0.051   0.007  -0.039  -0.001   8.888  -0.023   0.002   5.270
 -0.024  -0.008   0.032   0.012  -0.023   8.872   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.046   0.006  -0.002   0.039   0.006
  0.013  -0.002   0.013  -0.002   0.051   0.008  -0.001   0.045
 -0.047   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.008
 -0.012   0.003   0.002  -0.004   0.000  -0.013  -0.002  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.000   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.016   0.005  -0.040  -0.002   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.020  -0.044  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.025
 -0.015   0.023  -0.019   0.011  -0.029   0.042   0.011  -0.029
 -0.015  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.011   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.968  15.902 -16.250   0.009   0.038  -0.003   0.008   0.032
 15.902   3.760  -6.486  -0.002  -0.006   0.001  -0.002  -0.004
-16.250  -6.486  15.941   0.006  -0.014   0.015   0.004  -0.008
  0.009  -0.002   0.006 -72.767   0.008   0.000 -63.459   0.004
  0.038  -0.006  -0.014   0.008 -72.772   0.002   0.004 -63.458
 -0.003   0.001   0.015   0.000   0.002 -72.776   0.004  -0.005
  0.008  -0.002   0.004 -63.459   0.004   0.004 -55.390   0.001
  0.032  -0.004  -0.008   0.004 -63.458  -0.005   0.001 -55.385
 -0.002   0.001   0.010   0.004  -0.005 -63.465   0.006  -0.010
  0.011   0.003  -0.006   8.868   0.037  -0.036   5.270   0.039
  0.015  -0.006   0.026   0.037   8.813   0.072   0.039   5.210
  0.000   0.001  -0.011  -0.036   0.072   8.841  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.012  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.037   0.009
  0.001   0.013  -0.015  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.000  -0.001  -0.012   0.000  -0.001
  0.026  -0.008  -0.036   0.008   0.002  -0.007   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.029
 -0.054   0.017   0.070   0.002   0.005  -0.026   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.037  -0.017   0.009  -0.006  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.000   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.019   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.033   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.017  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.052  -0.030  -0.006   0.059
  0.001  -0.002   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.002   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.058  -0.001  -0.028  -0.138   0.089   0.030   0.147  -0.095  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.176
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.060  -0.083   0.082  -0.085   0.088  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.224  -0.181   0.088  -0.260   0.193  -0.002   0.008  -0.005  -0.053   0.039   0.041   0.080
 -0.000   0.089  -0.001   0.082  -0.181   2.143  -0.087   0.193  -0.174   0.002  -0.005   0.005   0.030  -0.056   0.039  -0.030
 -0.000   0.030   0.000  -0.085   0.088  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.088  -0.260   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.095   0.001  -0.087   0.193  -0.174   0.092  -0.206   0.211  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.005  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.001  -0.053   0.030   0.001   0.058  -0.032  -0.000  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.039  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.996   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.176  -0.000  -0.058   0.080  -0.030   0.063  -0.087   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.007   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.815  -0.001   0.037  -0.276   0.191  -0.040   0.301  -0.208   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.037  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.191  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.208   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.062  -0.001   0.002  -0.002  -0.023   0.020   0.005   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.003  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.005   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.004   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2646: real time      0.2652
    STRESS:  cpu time      2.9131: real time      2.9200
    FORCOR:  cpu time      0.5061: real time      0.5073
    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   980.16299   980.16299   980.16299
  Ewald    -815.65879  -425.12958 -3670.19109  -140.93302 -1289.98008  -761.82070
  Hartree 22230.67098 22670.90918 19727.76226  -149.43888 -1103.02997  -660.06891
  E(xc)   -4580.81950 -4580.24567 -4579.77387    -0.13990     0.02455    -0.22833
  Local  -36780.47311-37624.01407-31428.49567   291.53101  2391.51114  1416.24041
  n-local   435.18020   422.49101   417.15019    -0.70159    -1.27704     2.86822
  augment  3756.32818  3759.01905  3758.42480    -0.64675     0.16765     0.25185
  Kinetic 14774.26473 14796.56056 14794.52616     0.37703     2.54350     2.72017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34432    -0.24654    -0.43423     0.04791    -0.04025    -0.03728
  in kB      -0.23622    -0.16914    -0.29791     0.03287    -0.02761    -0.02558
  external pressure =       -0.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.36
      direct lattice vectors                 reciprocal lattice vectors
    13.605537719  0.019815883  0.059266398     0.073438109  0.042045222  0.000031588
    -6.785446865 11.851861750 -0.119530538    -0.000125849  0.084309952  0.000701403
     0.062651931 -0.120303298 14.471916169    -0.000301788  0.000524170  0.069105014

  length of vectors
    13.605681232 13.657349804 14.472551805     0.084622442  0.084312964  0.069107661


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.869E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.435E+01 -.658E+00 -.761E+01
   0.286E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.779E+01 0.301E+00 -.224E+01
   -.314E+03 0.965E+02 -.221E+03   0.306E+03 -.961E+02 0.218E+03   0.777E+01 -.421E+00 0.276E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.115E+01 -.195E+01 -.203E+01
   0.314E+03 0.203E+03 -.111E+03   -.313E+03 -.205E+03 0.108E+03   -.112E+01 0.198E+01 0.203E+01
   -.373E+02 -.247E+03 -.269E+03   0.364E+02 0.247E+03 0.269E+03   0.927E+00 -.612E+00 -.490E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.195E+03   0.706E+01 -.176E+01 0.466E+00
   0.324E+02 0.311E+03 0.293E+03   -.318E+02 -.312E+03 -.294E+03   -.655E+00 0.777E+00 0.440E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.683E+01 0.191E+01 -.423E+00
   -.211E+03 -.925E+02 0.132E+03   0.214E+03 0.946E+02 -.138E+03   -.312E+01 -.217E+01 0.576E+01
   -.629E+02 0.257E+03 0.252E+03   0.604E+02 -.258E+03 -.244E+03   0.252E+01 0.540E+00 -.758E+01
   0.764E+02 -.269E+03 -.275E+03   -.736E+02 0.270E+03 0.267E+03   -.281E+01 -.749E+00 0.781E+01
   0.215E+03 0.103E+03 -.147E+03   -.218E+03 -.106E+03 0.153E+03   0.299E+01 0.227E+01 -.583E+01
   -.714E+02 0.214E+03 0.200E+03   0.684E+02 -.213E+03 -.198E+03   0.306E+01 -.152E+01 -.110E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.697E+01 0.556E+01 -.147E+01
   0.535E+02 0.351E+03 0.162E+03   -.456E+02 -.351E+03 -.167E+03   -.784E+01 0.580E+00 0.463E+01
   -.184E+03 0.294E+02 -.120E+03   0.187E+03 -.361E+02 0.127E+03   -.326E+01 0.668E+01 -.740E+01
   -.324E+03 0.265E+03 -.115E+03   0.324E+03 -.268E+03 0.104E+03   0.361E-01 0.278E+01 0.112E+02
   0.301E+03 -.680E+02 0.230E+03   -.300E+03 0.696E+02 -.219E+03   -.273E+00 -.159E+01 -.110E+02
   0.217E+03 -.525E+02 0.135E+03   -.221E+03 0.592E+02 -.143E+03   0.377E+01 -.675E+01 0.715E+01
   -.405E+02 -.295E+03 -.156E+03   0.323E+02 0.296E+03 0.161E+03   0.821E+01 -.383E+00 -.459E+01
   0.202E+03 0.173E+03 -.219E+03   -.195E+03 -.167E+03 0.218E+03   -.711E+01 -.565E+01 0.172E+01
   -.845E+02 -.422E+03 -.514E+02   0.873E+02 0.423E+03 0.504E+02   -.287E+01 -.117E+01 0.939E+00
   0.105E+03 0.311E+02 -.674E+02   -.105E+03 -.275E+02 0.667E+02   -.800E+00 -.385E+01 0.730E+00
   0.139E+03 0.105E+03 -.650E+02   -.137E+03 -.110E+03 0.628E+02   -.265E+01 0.534E+01 0.230E+01
   -.210E+02 -.178E+03 -.325E+02   0.248E+02 0.179E+03 0.283E+02   -.386E+01 -.779E+00 0.440E+01
   0.863E+02 -.948E+02 0.979E+02   -.862E+02 0.954E+02 -.960E+02   -.134E+00 -.613E+00 -.194E+01
   0.104E+03 -.743E+02 0.788E+02   -.104E+03 0.732E+02 -.850E+02   -.194E+00 0.108E+01 0.652E+01
   -.819E+02 0.681E+02 -.715E+02   0.818E+02 -.671E+02 0.779E+02   0.147E+00 -.108E+01 -.668E+01
   -.210E+03 0.703E+02 -.149E+02   0.211E+03 -.715E+02 0.128E+02   -.948E+00 0.125E+01 0.214E+01
   -.573E+02 0.725E+02 -.128E+03   0.602E+02 -.689E+02 0.126E+03   -.305E+01 -.370E+01 0.248E+01
   0.774E+02 0.120E+03 0.747E+02   -.814E+02 -.121E+03 -.707E+02   0.406E+01 0.807E+00 -.421E+01
   -.957E+02 -.241E+02 0.102E+03   0.929E+02 0.290E+02 -.997E+02   0.297E+01 -.510E+01 -.233E+01
   -.993E+01 0.136E+03 0.996E+02   0.935E+01 -.133E+03 -.103E+03   0.611E+00 -.314E+01 0.328E+01
   -.132E+03 -.521E+02 0.730E+02   0.131E+03 0.484E+02 -.724E+02   0.857E+00 0.386E+01 -.638E+00
   0.535E+02 -.646E+02 0.119E+03   -.563E+02 0.611E+02 -.116E+03   0.292E+01 0.373E+01 -.234E+01
   0.293E+01 -.144E+03 -.111E+03   -.228E+01 0.141E+03 0.114E+03   -.683E+00 0.319E+01 -.308E+01
   -.181E+03 0.270E+02 -.215E+03   0.195E+03 -.611E+02 0.221E+03   -.139E+02 0.342E+02 -.593E+01
   -.208E+03 0.228E+03 -.143E+03   0.227E+03 -.244E+03 0.142E+03   -.183E+02 0.161E+02 0.101E+01
   0.731E+02 -.153E+03 -.233E+03   -.519E+02 0.167E+03 0.251E+03   -.212E+02 -.146E+02 -.181E+02
   -.107E+03 -.158E+03 0.261E+03   0.133E+03 0.153E+03 -.276E+03   -.253E+02 0.533E+01 0.151E+02
   0.236E+03 0.588E+02 0.291E+03   -.241E+03 -.467E+02 -.316E+03   0.517E+01 -.121E+02 0.250E+02
   0.628E+02 0.174E+02 -.196E+03   -.370E+02 -.500E+01 0.213E+03   -.259E+02 -.125E+02 -.172E+02
   -.150E+03 -.120E+03 0.279E+03   0.178E+03 0.108E+03 -.291E+03   -.282E+02 0.118E+02 0.121E+02
   0.325E+02 -.468E+02 -.151E+03   -.410E+02 0.509E+02 0.155E+03   0.849E+01 -.413E+01 -.349E+01
   0.176E+03 -.294E+02 0.208E+03   -.190E+03 0.634E+02 -.214E+03   0.138E+02 -.342E+02 0.621E+01
   0.190E+03 -.212E+03 0.154E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.154E+02 -.246E+01
   -.101E+03 -.123E+03 -.222E+03   0.106E+03 0.111E+03 0.247E+03   -.489E+01 0.120E+02 -.252E+02
   -.481E+02 -.991E+02 0.271E+03   0.686E+02 0.821E+02 -.293E+03   -.206E+02 0.170E+02 0.215E+02
   0.639E+02 0.110E+03 -.265E+03   -.847E+02 -.936E+02 0.287E+03   0.209E+02 -.166E+02 -.218E+02
   -.157E+02 0.155E+03 0.293E+03   -.105E+02 -.167E+03 -.311E+03   0.263E+02 0.118E+02 0.183E+02
   -.102E+03 0.120E+02 -.422E+02   0.791E+02 -.618E+01 0.539E+02   0.231E+02 -.587E+01 -.116E+02
   -.364E+02 0.478E+02 0.141E+03   0.450E+02 -.525E+02 -.144E+03   -.859E+01 0.470E+01 0.328E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.109E+03 0.300E+03   0.279E+02 -.118E+02 -.121E+02
   -.780E+02 0.131E+03 0.233E+03   0.566E+02 -.145E+03 -.250E+03   0.215E+02 0.140E+02 0.171E+02
   -.167E+03 -.208E+03 0.334E+02   0.154E+03 0.226E+03 -.202E+02   0.127E+02 -.188E+02 -.133E+02
   -.837E+02 -.123E+03 -.193E+03   0.821E+02 0.124E+03 0.206E+03   0.160E+01 -.961E+00 -.128E+02
   0.368E+03 -.781E+02 0.155E+03   -.396E+03 0.640E+02 -.157E+03   0.279E+02 0.141E+02 0.248E+01
   -.190E+03 0.301E+03 0.410E+02   0.214E+03 -.311E+03 -.270E+02   -.233E+02 0.981E+01 -.141E+02
   -.314E+03 -.332E+03 0.805E+02   0.323E+03 0.362E+03 -.742E+02   -.960E+01 -.300E+02 -.637E+01
   0.395E+03 0.150E+02 0.338E+02   -.422E+03 -.341E+02 -.214E+02   0.269E+02 0.192E+02 -.124E+02
   -.227E+03 0.252E+03 0.154E+03   0.264E+03 -.261E+03 -.157E+03   -.374E+02 0.860E+01 0.309E+01
   0.456E+03 0.422E+02 -.124E+03   -.479E+03 -.456E+02 0.132E+03   0.224E+02 0.341E+01 -.864E+01
   -.339E+01 0.354E+03 -.152E+03   0.199E+02 -.369E+03 0.179E+03   -.166E+02 0.145E+02 -.265E+02
   0.677E+02 -.370E+03 0.314E+01   -.906E+02 0.380E+03 -.157E+02   0.231E+02 -.106E+02 0.126E+02
   -.427E+03 -.427E+02 0.120E+03   0.449E+03 0.457E+02 -.129E+03   -.218E+02 -.301E+01 0.898E+01
   0.247E+03 -.274E+03 -.160E+03   -.284E+03 0.283E+03 0.163E+03   0.372E+02 -.904E+01 -.277E+01
   -.397E+01 -.329E+03 0.143E+03   -.124E+02 0.344E+03 -.170E+03   0.164E+02 -.147E+02 0.267E+02
   -.399E+03 0.646E+02 -.171E+03   0.426E+03 -.501E+02 0.174E+03   -.276E+02 -.146E+02 -.272E+01
   -.389E+03 0.693E+02 -.212E+02   0.416E+03 -.497E+02 0.108E+02   -.278E+02 -.197E+02 0.104E+02
   0.379E+03 0.294E+03 -.558E+02   -.388E+03 -.324E+03 0.498E+02   0.921E+01 0.299E+02 0.598E+01
   0.147E+03 0.198E+03 -.461E+02   -.134E+03 -.217E+03 0.330E+02   -.129E+02 0.193E+02 0.131E+02
   0.823E+02 0.138E+03 0.187E+03   -.804E+02 -.138E+03 -.200E+03   -.188E+01 0.836E+00 0.128E+02
   0.841E+02 -.326E+03 -.255E+03   -.637E+02 0.347E+03 0.268E+03   -.205E+02 -.217E+02 -.124E+02
   -.841E+02 -.292E+03 -.400E+03   0.893E+02 0.305E+03 0.421E+03   -.524E+01 -.136E+02 -.207E+02
   0.195E+03 0.153E+03 -.298E+03   -.221E+03 -.140E+03 0.318E+03   0.263E+02 -.132E+02 -.202E+02
   -.139E+02 0.170E+03 0.328E+03   -.108E+02 -.177E+03 -.353E+03   0.248E+02 0.663E+01 0.245E+02
   0.574E+00 -.204E+03 0.392E+03   0.235E+01 0.202E+03 -.422E+03   -.294E+01 0.243E+01 0.301E+02
   0.113E+03 0.263E+03 -.337E+03   -.116E+03 -.260E+03 0.366E+03   0.354E+01 -.271E+01 -.297E+02
   -.866E+02 0.310E+03 0.236E+03   0.660E+02 -.331E+03 -.248E+03   0.207E+02 0.215E+02 0.121E+02
   0.183E+03 -.418E+02 -.395E+03   -.189E+03 0.512E+02 0.415E+03   0.549E+01 -.939E+01 -.199E+02
   -.180E+03 0.457E+02 0.380E+03   0.186E+03 -.550E+02 -.400E+03   -.576E+01 0.932E+01 0.195E+02
   -.220E+03 -.171E+03 0.310E+03   0.245E+03 0.157E+03 -.332E+03   -.252E+02 0.136E+02 0.220E+02
   0.415E+02 -.315E+03 -.239E+03   -.167E+02 0.323E+03 0.262E+03   -.249E+02 -.756E+01 -.230E+02
   0.918E+02 0.319E+03 0.400E+03   -.973E+02 -.332E+03 -.421E+03   0.552E+01 0.131E+02 0.208E+02
   0.232E+03 -.528E+02 0.301E+03   -.230E+03 0.775E+02 -.319E+03   -.156E+01 -.248E+02 0.181E+02
   -.149E+03 0.131E+02 -.293E+03   0.143E+03 -.357E+02 0.313E+03   0.580E+01 0.226E+02 -.203E+02
   0.169E+03 -.197E+02 0.300E+03   -.163E+03 0.420E+02 -.321E+03   -.660E+01 -.223E+02 0.207E+02
   0.121E+03 0.117E+03 0.354E+03   -.113E+03 -.111E+03 -.376E+03   -.815E+01 -.645E+01 0.219E+02
   -.131E+03 -.113E+03 -.368E+03   0.122E+03 0.107E+03 0.390E+03   0.848E+01 0.607E+01 -.219E+02
   -.361E+03 0.139E+03 -.182E+03   0.360E+03 -.165E+03 0.197E+03   0.105E+01 0.261E+02 -.156E+02
   0.302E+03 -.339E+03 -.140E+03   -.326E+03 0.361E+03 0.131E+03   0.238E+02 -.219E+02 0.846E+01
   0.179E+03 -.384E+03 0.479E+02   -.185E+03 0.404E+03 -.509E+02   0.612E+01 -.195E+02 0.297E+01
   0.937E+02 0.270E+03 -.479E+02   -.970E+02 -.285E+03 0.267E+02   0.339E+01 0.158E+02 0.213E+02
   -.221E+03 -.266E+02 -.184E+03   0.228E+03 0.268E+02 0.180E+03   -.710E+01 -.175E+00 0.404E+01
   0.195E+03 0.233E+03 -.629E+02   -.206E+03 -.237E+03 0.383E+02   0.113E+02 0.378E+01 0.248E+02
   0.322E+03 0.334E+03 0.934E+02   -.339E+03 -.348E+03 -.103E+03   0.168E+02 0.137E+02 0.936E+01
   -.325E+03 0.338E+02 -.962E+02   0.348E+03 -.342E+02 0.733E+02   -.233E+02 0.404E+00 0.230E+02
   -.423E+03 -.608E+02 0.867E+00   0.444E+03 0.694E+02 -.257E+02   -.215E+02 -.864E+01 0.249E+02
   0.127E+03 -.263E+03 -.104E+02   -.136E+03 0.271E+03 -.171E+02   0.929E+01 -.863E+01 0.276E+02
   0.352E+03 -.160E+01 0.443E+02   -.374E+03 -.353E+01 -.200E+02   0.221E+02 0.514E+01 -.244E+02
   -.725E+02 0.224E+03 0.387E+02   0.803E+02 -.232E+03 -.108E+02   -.779E+01 0.798E+01 -.279E+02
   0.273E+03 0.134E+02 0.210E+03   -.281E+03 -.134E+02 -.206E+03   0.730E+01 -.429E-01 -.407E+01
   0.327E+03 -.257E+02 0.828E+02   -.350E+03 0.260E+02 -.602E+02   0.236E+02 -.390E+00 -.227E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.352E+03 -.116E+03   -.238E+02 0.214E+02 -.807E+01
   -.171E+03 0.459E+03 -.204E+02   0.177E+03 -.479E+03 0.234E+02   -.590E+01 0.205E+02 -.300E+01
   -.166E+03 -.168E+03 0.882E+02   0.177E+03 0.170E+03 -.632E+02   -.108E+02 -.250E+01 -.251E+02
   -.311E+03 -.341E+03 -.106E+03   0.327E+03 0.355E+03 0.115E+03   -.166E+02 -.140E+02 -.941E+01
   -.165E+03 -.302E+03 0.829E+02   0.170E+03 0.316E+03 -.616E+02   -.552E+01 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.320E+01 0.394E+01 0.219E+01   0.102E-11 -.568E-13 -.846E-12   0.344E+01 -.416E+01 -.184E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46102      3.98334      8.28736         0.030756     -0.001512      0.022549
     -1.28044      2.62391     12.87993        -0.010446     -0.002008      0.005208
      8.16074      9.12793      1.52446         0.011645     -0.005187     -0.004424
      3.01186      7.85000      7.92463         0.000844      0.015339      0.003722
      3.85164      3.93019      6.45810        -0.016518     -0.002934     -0.004358
     -1.23419     10.43312     11.26852         0.000848     -0.002642     -0.010686
      4.94083      9.08310      1.39834        -0.006620      0.005098     -0.013561
      8.11869      1.28865      3.14613        -0.007051     -0.005186      0.006385
      1.93837      2.66804     13.00041         0.003650     -0.001412      0.016152
     -3.66651     11.63763     13.02743        -0.002550     -0.006277      0.000240
      5.39159      8.94643     12.82014         0.003737      0.002229      0.000456
      1.48040      2.80664      1.57792         0.005871      0.011134      0.015309
     10.55089      0.10482      1.36709        -0.001667      0.001059      0.002687
     -1.49881      5.22031      8.00301         0.007044     -0.007683      0.003773
      9.61951      3.91767      3.23765         0.007710      0.006918      0.004879
      5.10196      1.13472      3.32027        -0.000176      0.004561     -0.002307
      1.71027      5.13098     11.19346        -0.006415      0.007472      0.006998
      8.39176      1.09311      6.23444         0.006935      0.010948      0.004387
     -1.53451     10.64015      8.16307        -0.004500      0.003860     -0.014368
      5.16874      6.62886      3.19666        -0.001676      0.004302     -0.000277
      1.77614     10.61792     11.08821         0.009227      0.004516     -0.005129
     -2.74900      7.82726     11.15469        -0.007896      0.000356     -0.000811
      8.37248      6.53305      6.40526         0.000259     -0.001497      0.004783
     -1.41183      5.07458     11.17074        -0.017237      0.000602      0.001655
      5.30310      1.30765      6.54051        -0.006643      0.003032      0.011219
      5.27657      6.61985      6.43469         0.033660      0.006881      0.017038
     -3.04079      7.90003      8.06695         0.001274      0.001777     -0.004329
      3.65422      3.88876      3.29491        -0.012214     -0.028208      0.004845
      3.22725      7.87132     11.08856         0.002549      0.035366     -0.006597
      9.92367      3.84844      6.31954        -0.005422     -0.004445     -0.006861
     -4.05592     11.83694      1.70276        -0.002521      0.005487      0.005748
      1.57668      5.16553      7.93900        -0.044047      0.003973     -0.030643
      1.55224     10.45839      7.86465        -0.006563      0.001392     -0.003462
     -5.11438      8.97973     12.99198         0.002112      0.000610      0.003621
      8.30367      6.66761      3.22158         0.009342     -0.012353     -0.003093
     10.93339     -0.08301     12.69580        -0.004334     -0.010486     -0.015953
     11.99022      2.76693      1.40629         0.000784      0.002811     -0.000849
     11.91234      1.26048      1.50926         0.007784     -0.006275      0.006856
     -1.35669      8.80296     11.15952         0.007478     -0.003818     -0.000582
      0.01986      5.39718     11.56538         0.005477      0.008341      0.009031
     -1.95215      6.86373      7.71086         0.000293      0.012485     -0.003633
      2.12933      6.55093      7.46508        -0.006616      0.000363     -0.011180
      6.77408      1.53074      6.84379         0.005267     -0.000654      0.000006
      5.15778     10.64191     12.37998        -0.008336      0.005104     -0.003386
      6.59596      9.18527      1.54193        -0.007123      0.002564      0.000224
     -5.03170     10.48611     12.88100        -0.002695     -0.000297     -0.010148
      8.24838      2.91759      3.28860        -0.005057      0.002444      0.006181
      4.72207      5.23806      6.90880         0.010456      0.017713      0.008601
      4.48743      2.72108      2.84728        -0.004584     -0.000101     -0.004314
      2.38804      9.02857     11.55211         0.008867      0.000380      0.005669
      0.08930     10.25093      7.53704        -0.001715      0.002594     -0.010689
      8.78306      4.85086      6.71379         0.003278     -0.008354      0.012740
      0.28294      2.55277     12.86691         0.000313     -0.009432      0.002992
      1.72200      1.11460      2.02152         0.006143     -0.001056      0.003588
      6.86143      6.36699      2.85189         0.003043     -0.004415     -0.003877
     10.98183      3.50370      2.24898         0.006168     -0.009340      0.007625
     -2.30580     10.95088     12.32648         0.001866     -0.004237      0.003309
     -1.86848      3.75901     11.86092         0.003955      0.007129     -0.003968
     11.14371      4.11518      7.19109        -0.019782     -0.006842     -0.007150
      4.46020      7.69830      7.19803         0.001718      0.001804     -0.001193
      4.70614      0.15986      7.31132         0.004465     -0.006109      0.008117
      4.67262      7.99678     11.50605        -0.001190     -0.000346     -0.006527
      4.47728      7.93085      2.40665        -0.008635     -0.002704      0.006548
      3.82984      0.02358      2.86946        -0.002402     -0.000556     -0.002933
     -4.28055      7.63473      7.21165         0.002979     -0.003783     -0.005826
      2.38575      3.81615     11.97762         0.003821      0.006109     -0.009990
      2.20826      3.77202      2.87589        -0.008543     -0.004299     -0.005192
      3.05065     11.72955     11.52586         0.004561     -0.005758      0.003690
      8.75533      7.99261      2.54570        -0.004709      0.002216      0.000539
      2.16716     11.61818      7.12314        -0.000829      0.004368     -0.001846
      2.40375      4.08755      7.18599         0.005419     -0.011893     -0.002770
     -4.10861      8.23204     12.15747        -0.007522      0.003856     -0.001816
      9.19106      0.78628      2.08243         0.002832      0.002726     -0.009208
     -0.21425      3.22369      1.67844         0.005868     -0.005455      0.002882
      0.24832     10.87156     11.72205         0.008885     -0.000372      0.011155
     -2.36253      6.16157     11.60006         0.003099     -0.008887      0.001359
      0.16503      5.04667      7.44853         0.011153     -0.001219      0.001914
      2.30412      9.15831      7.33535        -0.003258      0.004451     -0.010346
      4.54642      2.61336      7.04455         0.013520     -0.024342      0.005214
      7.08608      8.52917     12.72952         0.004885      0.001250     -0.000600
      4.33591     10.47742      1.84040        -0.005880      0.003049      0.007885
      2.55202      1.27422     12.56772         0.010468     -0.006444     -0.007153
      9.22755      5.57260      2.75140        -0.009033     -0.001528     -0.015728
      6.69663      6.74486      6.89486        -0.015789      0.005222     -0.003304
      6.63029      0.87563      2.68671        -0.003729      0.005055     -0.007975
     -2.53326      9.28328      7.71127         0.004338      0.002220     -0.001098
      2.62555      6.56472     11.51975        -0.008194     -0.013411      0.015488
      4.27008      5.18638      2.85723         0.009080      0.010576     -0.009758
     11.69754      1.24878     12.41505         0.006550     -0.004867     -0.002824
     -4.82544     10.50736      1.98938        -0.008228     -0.000902      0.008068
      9.42256      2.45394      6.62475         0.004561      0.002559     -0.010263
     11.71398      3.05820     14.39289         0.006004     -0.010232      0.001017
     -1.52885     11.04436      9.79178         0.010041     -0.004295      0.005026
     -1.49904      4.79845      9.67382         0.001569      0.005897      0.006251
      3.23627      7.86377      9.49786        -0.005592      0.003286      0.017477
      5.00860      1.19627      5.07134         0.002908      0.006490     -0.004656
      4.71014      8.58980     14.33352        -0.008751      0.003917     -0.000462
     -3.47737     11.81024      0.31404        -0.002528     -0.000961      0.001000
     10.29983      4.07242      4.86883        -0.012552      0.019943      0.014880
      5.05670      6.78578      4.96765        -0.004246     -0.002502     -0.015091
     -3.43180      7.75594      9.52690         0.003339     -0.003210     -0.004763
      1.77286      5.00386      9.40983         0.000476      0.002092      0.026731
      3.63199      3.91054      4.88455         0.006465      0.000361     -0.013755
     10.34951     -0.06127     14.08419         0.004846     -0.005518     -0.009263
     -4.83728      8.69869      0.01061        -0.006775      0.010768      0.001096
      8.39444      0.64939      4.61496        -0.006264     -0.006892     -0.007167
      1.84403     10.53808      9.33526        -0.006542     -0.001615      0.005957
      2.16130      3.17213      0.06486         0.005601     -0.001789      0.006739
      8.43366      6.90579      4.72173         0.003512     -0.020514     -0.009361
 -----------------------------------------------------------------------------------
    total drift:                                0.236080     -0.216581      0.358847


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65971145 eV

  energy  without entropy=    -1006.65971145  energy(sigma->0) =    -1006.65971145
 
 d Force = 0.7291708E-05[ 0.287E-05, 0.117E-04]  d Energy = 0.4646441E-05 0.265E-05
 d Force =-0.4444839E-01[-0.445E-01,-0.444E-01]  d Ewald  =-0.4682056E-01 0.237E-02


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


    POTLOK:  cpu time      2.3032: real time      2.3087


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


 stress matrix after NEB project (eV)
     -0.34432      0.04632     -0.03728
      0.04791     -0.24654     -0.03812
     -0.03726     -0.04025     -0.43423
  FORCES: max atom, RMS     0.053804    0.015012
  FORCE total and by dimension    0.156731    0.044047
  Stress total and by dimension    0.614972    0.434234


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


    WAVPRE:  cpu time      0.0198: real time      0.0201
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46124.01 KBytes
  max/ min on nodes  :       1728.82       1040.81

    ORTHCH:  cpu time      0.1756: real time      0.1760
    POTLOK:  cpu time      2.3435: real time      2.3490
    EDDIAG:  cpu time      0.4869: real time      0.4881
     LOOP+:  cpu time     28.5809: real time     28.6540


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




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


    TRIAL :  cpu time      2.0215: real time      2.0264
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0291: real time      2.0339

 eigenvalue-minimisations  :  1870
 total energy-change (2. order) :-0.8660718E-06  (-0.4114795E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827839 magnetization      -0.0127591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16314926
  Ewald energy   TEWEN  =     -4910.62421519
  -Hartree energ DENC   =    -64629.35777325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96874454
  PAW double counting   =     84584.77932439   -92018.39405990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.47172938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971793 eV

  energy without entropy =    -1006.65971793  energy(sigma->0) =    -1006.65971793


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




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


    TRIAL :  cpu time      2.0390: real time      2.0440
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0407: real time      2.0457

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.2949528E-06  (-0.2945104E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827839 magnetization      -0.0127591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16314926
  Ewald energy   TEWEN  =     -4910.62421519
  -Hartree energ DENC   =    -64629.35777325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96874454
  PAW double counting   =     84584.77932439   -92018.39405990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.47172968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971822 eV

  energy without entropy =    -1006.65971822  energy(sigma->0) =    -1006.65971822


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




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


    TRIAL :  cpu time      1.6831: real time      1.6871
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6843: real time      1.6885

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1294247E-06  (-0.1291536E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827839 magnetization      -0.0127591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16314926
  Ewald energy   TEWEN  =     -4910.62421519
  -Hartree energ DENC   =    -64629.35777325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96874454
  PAW double counting   =     84584.77932439   -92018.39405990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.47172980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971835 eV

  energy without entropy =    -1006.65971835  energy(sigma->0) =    -1006.65971835


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




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


    TRIAL :  cpu time      1.6984: real time      1.7025
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6994: real time      1.7039

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.8678762E-07  (-0.8731977E-07)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827839 magnetization      -0.0127591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16314926
  Ewald energy   TEWEN  =     -4910.62421519
  -Hartree energ DENC   =    -64629.35777325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96874454
  PAW double counting   =     84584.77932439   -92018.39405990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.47172989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971844 eV

  energy without entropy =    -1006.65971844  energy(sigma->0) =    -1006.65971844


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




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


    TRIAL :  cpu time      1.5521: real time      1.5558
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      1.7028: real time      1.7071

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.6383925E-07  (-0.6421555E-07)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2831910 magnetization      -0.0128645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16314926
  Ewald energy   TEWEN  =     -4910.62421519
  -Hartree energ DENC   =    -64629.35777325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96874454
  PAW double counting   =     84584.77932439   -92018.39405990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.47172996
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65971850 eV

  energy without entropy =    -1006.65971850  energy(sigma->0) =    -1006.65971850


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




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


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.7477: real time      1.7518
    TRIAL :  cpu time      1.9117: real time      1.9165
    CORREC:  cpu time      3.1504: real time      3.1581
    EDDIAG:  cpu time      0.4811: real time      0.4823
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.9149: real time      7.9345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9714844E-05  (-0.2498718E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827807 magnetization      -0.0128781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16314926
  Ewald energy   TEWEN  =     -4910.62421519
  -Hartree energ DENC   =    -64629.53348682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97467891
  PAW double counting   =     84585.13755320   -92018.78007380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.27415595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65970879 eV

  energy without entropy =    -1006.65970879  energy(sigma->0) =    -1006.65970879


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


  average scaling for gradient   0.9257


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.1202       2 -53.6095       3 -53.6393       4 -55.0854       5 -55.0866
       6 -50.9502       7 -51.6368       8 -51.0322       9 -51.6233      10-104.3619
      11-105.3252      12-105.3463      13-104.4016      14-106.3052      15-105.3214
      16-105.2264      17-105.7394      18-105.4244      19-105.3228      20-105.7400
      21-105.1891      22-105.1949      23-106.4385      24 -85.3702      25 -85.5358
      26 -86.5941      27 -85.0022      28 -85.5059      29 -85.4826      30 -85.2818
      31 -84.9439      32 -86.5841      33 -85.5048      34 -84.9047      35 -85.4359
      36 -84.9344      37 -84.9559      38-124.8530      39-123.2348      40-125.5172
      41-125.4669      42-127.4548      43-125.6118      44-125.0552      45-124.9276
      46-124.7999      47-123.3527      48-127.4535      49-125.4231      50-125.3907
      51-125.5185      52-126.0197      53-124.8993      54-125.0789      55-125.5886
      56-125.1845      57-122.9774      58-126.1800      59-125.5955      60-127.3637
      61-125.4377      62-125.3707      63-123.6846      64-125.0079      65-125.4406
      66-123.6633      67-125.4033      68-124.9999      69-126.2340      70-125.4634
      71-127.3562      72-125.1016      73-123.0464      74-125.1376      75-123.1445
      76-125.2766      77-126.3812      78-126.8191      79-126.8193      80-125.0876
      81-123.2816      82-123.2387      83-125.3369      84-126.4256      85-123.1985
      86-125.1815      87-125.5548      88-125.5758      89-126.0006      90-126.0140
      91-125.4332      92-125.9404      93-123.2057      94-125.6901      95-126.9608
      96-125.5687      97-123.5614      98-124.8465      99-125.2980     100-126.3963
     101-125.0548     102-126.3886     103-126.9737     104-124.8559     105-125.9125
     106-123.2745     107-125.5491     108-123.5461     109-125.7502
 
 
 
 E-fermi :   1.1988     XC(G=0):  -6.6001     alpha+bet : -6.0218

 Fermi energy:         1.1988029910

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0399      1.00000
      2    -141.0359      1.00000
      3    -139.5840      1.00000
      4    -139.5539      1.00000
      5    -137.5687      1.00000
      6    -137.5554      1.00000
      7    -136.9652      1.00000
      8    -136.8837      1.00000
      9    -113.4310      1.00000
     10    -107.2629      1.00000
     11    -107.1292      1.00000
     12    -106.5632      1.00000
     13    -106.5619      1.00000
     14    -106.2484      1.00000
     15    -106.1705      1.00000
     16    -106.1487      1.00000
     17    -106.1478      1.00000
     18    -106.1455      1.00000
     19    -106.0469      1.00000
     20    -106.0205      1.00000
     21    -106.0089      1.00000
     22    -105.2232      1.00000
     23    -105.1822      1.00000
     24     -95.2821      1.00000
     25     -95.2775      1.00000
     26     -95.2591      1.00000
     27     -95.2590      1.00000
     28     -95.2362      1.00000
     29     -95.2319      1.00000
     30     -93.8145      1.00000
     31     -93.8123      1.00000
     32     -93.7842      1.00000
     33     -93.7819      1.00000
     34     -93.7797      1.00000
     35     -93.7490      1.00000
     36     -91.8364      1.00000
     37     -91.8246      1.00000
     38     -91.7634      1.00000
     39     -91.7539      1.00000
     40     -91.7504      1.00000
     41     -91.7409      1.00000
     42     -91.1923      1.00000
     43     -91.1794      1.00000
     44     -91.1692      1.00000
     45     -91.1084      1.00000
     46     -91.0972      1.00000
     47     -91.0890      1.00000
     48     -69.3803      1.00000
     49     -69.3536      1.00000
     50     -69.3138      1.00000
     51     -67.0117      1.00000
     52     -66.9928      1.00000
     53     -66.9722      1.00000
     54     -66.8775      1.00000
     55     -66.8513      1.00000
     56     -66.8463      1.00000
     57     -66.3393      1.00000
     58     -66.3371      1.00000
     59     -66.2944      1.00000
     60     -66.2940      1.00000
     61     -66.2410      1.00000
     62     -66.2405      1.00000
     63     -66.0054      1.00000
     64     -65.9909      1.00000
     65     -65.9332      1.00000
     66     -65.9240      1.00000
     67     -65.9084      1.00000
     68     -65.9077      1.00000
     69     -65.9016      1.00000
     70     -65.8977      1.00000
     71     -65.8936      1.00000
     72     -65.8881      1.00000
     73     -65.8844      1.00000
     74     -65.8650      1.00000
     75     -65.8425      1.00000
     76     -65.8335      1.00000
     77     -65.8291      1.00000
     78     -65.8159      1.00000
     79     -65.7952      1.00000
     80     -65.7785      1.00000
     81     -65.7713      1.00000
     82     -65.7672      1.00000
     83     -65.7568      1.00000
     84     -65.7151      1.00000
     85     -65.7053      1.00000
     86     -65.6773      1.00000
     87     -64.9939      1.00000
     88     -64.9553      1.00000
     89     -64.9539      1.00000
     90     -64.9168      1.00000
     91     -64.9062      1.00000
     92     -64.8631      1.00000
     93     -26.2334      1.00000
     94     -25.8770      1.00000
     95     -25.2132      1.00000
     96     -25.0803      1.00000
     97     -24.8779      1.00000
     98     -24.8468      1.00000
     99     -24.8392      1.00000
    100     -24.7916      1.00000
    101     -24.5608      1.00000
    102     -24.4384      1.00000
    103     -24.4167      1.00000
    104     -24.3751      1.00000
    105     -24.2779      1.00000
    106     -24.2506      1.00000
    107     -24.2191      1.00000
    108     -23.9031      1.00000
    109     -23.7833      1.00000
    110     -23.4469      1.00000
    111     -23.1760      1.00000
    112     -23.1405      1.00000
    113     -23.1269      1.00000
    114     -23.1041      1.00000
    115     -22.9841      1.00000
    116     -22.9512      1.00000
    117     -22.9329      1.00000
    118     -22.9186      1.00000
    119     -22.4263      1.00000
    120     -22.4099      1.00000
    121     -22.3698      1.00000
    122     -22.3232      1.00000
    123     -22.2898      1.00000
    124     -22.2851      1.00000
    125     -22.2449      1.00000
    126     -22.2177      1.00000
    127     -22.1988      1.00000
    128     -22.1946      1.00000
    129     -22.1808      1.00000
    130     -22.1502      1.00000
    131     -22.1240      1.00000
    132     -22.0855      1.00000
    133     -22.0680      1.00000
    134     -22.0517      1.00000
    135     -22.0380      1.00000
    136     -22.0269      1.00000
    137     -21.9542      1.00000
    138     -21.9303      1.00000
    139     -21.8252      1.00000
    140     -21.7830      1.00000
    141     -21.7695      1.00000
    142     -21.7288      1.00000
    143     -21.7050      1.00000
    144     -21.6655      1.00000
    145     -21.6478      1.00000
    146     -21.6278      1.00000
    147     -21.6126      1.00000
    148     -21.5896      1.00000
    149     -21.4722      1.00000
    150     -21.4415      1.00000
    151     -20.5752      1.00000
    152     -20.4980      1.00000
    153     -20.4472      1.00000
    154     -20.4091      1.00000
    155     -19.8384      1.00000
    156     -19.8136      1.00000
    157     -19.5906      1.00000
    158     -19.5459      1.00000
    159     -19.4327      1.00000
    160     -19.3684      1.00000
    161     -19.3557      1.00000
    162     -19.2937      1.00000
    163     -19.2305      1.00000
    164     -19.1579      1.00000
    165     -14.7562      1.00000
    166     -13.8630      1.00000
    167     -13.5545      1.00000
    168     -13.1542      1.00000
    169     -13.0357      1.00000
    170     -12.8291      1.00000
    171     -12.5932      1.00000
    172     -12.5557      1.00000
    173     -12.1547      1.00000
    174     -11.9594      1.00000
    175     -11.9372      1.00000
    176     -11.7913      1.00000
    177     -11.7485      1.00000
    178     -11.6336      1.00000
    179     -11.5543      1.00000
    180     -11.3661      1.00000
    181     -11.1062      1.00000
    182     -10.8754      1.00000
    183     -10.6014      1.00000
    184     -10.4482      1.00000
    185     -10.4380      1.00000
    186     -10.3640      1.00000
    187     -10.2451      1.00000
    188     -10.0729      1.00000
    189     -10.0627      1.00000
    190      -9.9762      1.00000
    191      -9.8681      1.00000
    192      -9.7636      1.00000
    193      -9.7089      1.00000
    194      -9.6676      1.00000
    195      -9.6172      1.00000
    196      -9.5992      1.00000
    197      -9.5491      1.00000
    198      -9.5260      1.00000
    199      -9.3887      1.00000
    200      -9.3400      1.00000
    201      -9.3102      1.00000
    202      -9.2943      1.00000
    203      -9.1993      1.00000
    204      -9.1507      1.00000
    205      -9.0813      1.00000
    206      -8.9976      1.00000
    207      -8.9113      1.00000
    208      -8.8906      1.00000
    209      -8.8681      1.00000
    210      -8.8377      1.00000
    211      -8.7557      1.00000
    212      -8.6955      1.00000
    213      -8.6811      1.00000
    214      -8.5979      1.00000
    215      -8.5544      1.00000
    216      -8.5416      1.00000
    217      -8.4816      1.00000
    218      -8.4217      1.00000
    219      -8.3591      1.00000
    220      -8.3330      1.00000
    221      -8.3002      1.00000
    222      -8.2377      1.00000
    223      -8.1239      1.00000
    224      -8.0416      1.00000
    225      -7.9623      1.00000
    226      -7.9147      1.00000
    227      -7.8612      1.00000
    228      -7.5026      1.00000
    229      -7.4837      1.00000
    230      -7.4578      1.00000
    231      -7.4500      1.00000
    232      -7.2095      1.00000
    233      -7.1586      1.00000
    234      -7.1059      1.00000
    235      -7.0939      1.00000
    236      -7.0440      1.00000
    237      -7.0167      1.00000
    238      -6.9437      1.00000
    239      -6.9070      1.00000
    240      -6.8634      1.00000
    241      -6.8348      1.00000
    242      -6.6999      1.00000
    243      -6.6653      1.00000
    244      -6.6455      1.00000
    245      -6.6184      1.00000
    246      -6.5486      1.00000
    247      -6.5290      1.00000
    248      -6.4725      1.00000
    249      -6.4093      1.00000
    250      -6.3425      1.00000
    251      -6.3264      1.00000
    252      -6.3169      1.00000
    253      -6.2924      1.00000
    254      -6.2756      1.00000
    255      -6.2086      1.00000
    256      -6.1842      1.00000
    257      -6.1697      1.00000
    258      -6.1167      1.00000
    259      -6.1013      1.00000
    260      -6.0876      1.00000
    261      -6.0672      1.00000
    262      -6.0369      1.00000
    263      -6.0323      1.00000
    264      -6.0034      1.00000
    265      -5.9854      1.00000
    266      -5.9424      1.00000
    267      -5.9153      1.00000
    268      -5.9055      1.00000
    269      -5.8885      1.00000
    270      -5.8569      1.00000
    271      -5.8138      1.00000
    272      -5.7917      1.00000
    273      -5.7496      1.00000
    274      -5.6998      1.00000
    275      -5.6855      1.00000
    276      -5.6749      1.00000
    277      -5.6646      1.00000
    278      -5.6508      1.00000
    279      -5.6371      1.00000
    280      -5.6246      1.00000
    281      -5.6017      1.00000
    282      -5.5983      1.00000
    283      -5.5773      1.00000
    284      -5.5234      1.00000
    285      -5.5011      1.00000
    286      -5.4918      1.00000
    287      -5.4747      1.00000
    288      -5.4480      1.00000
    289      -5.4115      1.00000
    290      -5.4046      1.00000
    291      -5.3689      1.00000
    292      -5.3458      1.00000
    293      -5.3420      1.00000
    294      -5.2885      1.00000
    295      -5.2423      1.00000
    296      -5.2324      1.00000
    297      -5.2044      1.00000
    298      -5.1953      1.00000
    299      -5.1585      1.00000
    300      -5.1383      1.00000
    301      -5.1172      1.00000
    302      -5.0707      1.00000
    303      -5.0458      1.00000
    304      -4.9812      1.00000
    305      -4.9527      1.00000
    306      -4.9429      1.00000
    307      -4.9346      1.00000
    308      -4.9269      1.00000
    309      -4.8778      1.00000
    310      -4.8675      1.00000
    311      -4.8171      1.00000
    312      -4.8034      1.00000
    313      -4.5424      1.00000
    314      -4.5394      1.00000
    315      -4.5081      1.00000
    316      -4.4982      1.00000
    317      -4.4667      1.00000
    318      -4.3738      1.00000
    319      -4.3365      1.00000
    320      -4.3043      1.00000
    321      -4.2686      1.00000
    322      -4.2586      1.00000
    323      -4.2347      1.00000
    324      -4.2178      1.00000
    325      -4.1755      1.00000
    326      -4.1665      1.00000
    327      -4.1380      1.00000
    328      -4.1218      1.00000
    329      -4.0318      1.00000
    330      -4.0076      1.00000
    331      -3.9995      1.00000
    332      -3.9777      1.00000
    333      -3.9446      1.00000
    334      -3.9122      1.00000
    335      -3.9015      1.00000
    336      -3.8946      1.00000
    337      -3.8456      1.00000
    338      -3.8011      1.00000
    339      -3.7899      1.00000
    340      -3.7704      1.00000
    341      -3.7119      1.00000
    342      -3.6827      1.00000
    343      -3.6733      1.00000
    344      -3.6412      1.00000
    345      -3.6031      1.00000
    346      -3.5860      1.00000
    347      -3.5625      1.00000
    348      -3.5536      1.00000
    349      -3.5469      1.00000
    350      -3.5069      1.00000
    351      -3.4954      1.00000
    352      -3.4759      1.00000
    353      -3.4630      1.00000
    354      -3.4388      1.00000
    355      -3.4196      1.00000
    356      -3.3814      1.00000
    357      -3.3765      1.00000
    358      -3.3472      1.00000
    359      -3.3284      1.00000
    360      -3.2785      1.00000
    361      -3.2422      1.00000
    362      -3.2310      1.00000
    363      -3.2049      1.00000
    364      -3.1403      1.00000
    365      -2.9654      1.00000
    366      -2.9311      1.00000
    367      -2.8735      1.00000
    368      -2.8596      1.00000
    369      -2.7783      1.00000
    370      -2.7413      1.00000
    371      -2.5164      1.00000
    372      -2.4671      1.00000
    373      -2.2480      1.00000
    374      -2.2111      1.00000
    375      -2.0669      1.00000
    376      -1.9945      1.00000
    377      -1.9735      1.00000
    378      -1.9424      1.00000
    379      -1.8849      1.00000
    380      -1.8703      1.00000
    381      -0.0856      1.00000
    382      -0.0809      1.00000
    383      -0.0523      1.00000
    384      -0.0351      1.00000
    385       0.0142      1.00000
    386       0.7990      1.00000
    387       3.2274      0.00000
    388       3.8421      0.00000
    389       4.0977      0.00000
    390       4.2735      0.00000
    391       4.3506      0.00000
    392       4.5612      0.00000
    393       4.7606      0.00000
    394       4.8802      0.00000
    395       4.9620      0.00000
    396       5.0852      0.00000
    397       5.1644      0.00000
    398       5.3210      0.00000
    399       5.3678      0.00000
    400       5.4392      0.00000
    401       5.4553      0.00000
    402       5.4989      0.00000
    403       5.5148      0.00000
    404       5.6484      0.00000
    405       5.6808      0.00000
    406       5.7493      0.00000
    407       5.7766      0.00000
    408       5.7957      0.00000
    409       5.8566      0.00000
    410       5.9024      0.00000
    411       5.9397      0.00000
    412       6.0893      0.00000
    413       6.1422      0.00000
    414       6.1845      0.00000
    415       6.2096      0.00000
    416       6.2701      0.00000
    417       6.2969      0.00000
    418       6.3652      0.00000
    419       6.4272      0.00000
    420       6.4803      0.00000
    421       6.5452      0.00000
    422       6.5911      0.00000
    423       6.6326      0.00000
    424       6.7049      0.00000
    425       6.7591      0.00000
    426       6.7818      0.00000
    427       6.8069      0.00000
    428       6.8278      0.00000
    429       6.8702      0.00000
    430       6.8949      0.00000
    431       6.9349      0.00000
    432       6.9725      0.00000
    433       7.0036      0.00000
    434       7.0425      0.00000
    435       7.0698      0.00000
    436       7.1021      0.00000
    437       7.1190      0.00000
    438       7.1334      0.00000
    439       7.1477      0.00000
    440       7.1720      0.00000
    441       7.2373      0.00000
    442       7.2439      0.00000
    443       7.2730      0.00000
    444       7.2866      0.00000
    445       7.2889      0.00000
    446       7.3325      0.00000
    447       7.3862      0.00000
    448       7.4036      0.00000
    449       7.4236      0.00000
    450       7.4304      0.00000
    451       7.4378      0.00000
    452       7.4605      0.00000
    453       7.4902      0.00000
    454       7.5398      0.00000
    455       7.5597      0.00000
    456       7.6079      0.00000
    457       7.6361      0.00000
    458       7.6662      0.00000
    459       7.6934      0.00000
    460       7.7183      0.00000
    461       7.7241      0.00000
    462       7.7658      0.00000
    463       7.7801      0.00000
    464       7.8158      0.00000
    465       7.8294      0.00000
    466       7.8588      0.00000
    467       7.9016      0.00000
    468       7.9151      0.00000
    469       7.9169      0.00000
    470       7.9660      0.00000
    471       7.9869      0.00000
    472       7.9966      0.00000
    473       8.0456      0.00000
    474       8.0627      0.00000
    475       8.0946      0.00000
    476       8.1009      0.00000
    477       8.1290      0.00000
    478       8.1776      0.00000
    479       8.2039      0.00000
    480       8.2377      0.00000
    481       8.2787      0.00000
    482       8.3029      0.00000
    483       8.3419      0.00000
    484       8.3884      0.00000
    485       8.4157      0.00000
    486       8.4275      0.00000
    487       8.4567      0.00000
    488       8.4912      0.00000
    489       8.5112      0.00000
    490       8.5233      0.00000
    491       8.5482      0.00000
    492       8.6078      0.00000
    493       8.6392      0.00000
    494       8.6539      0.00000
    495       8.6686      0.00000
    496       8.7263      0.00000
    497       8.7534      0.00000
    498       8.7621      0.00000
    499       8.7984      0.00000
    500       8.8449      0.00000
    501       8.9113      0.00000
    502       8.9451      0.00000
    503       8.9723      0.00000
    504       8.9870      0.00000
    505       9.0204      0.00000
    506       9.0522      0.00000
    507       9.0979      0.00000
    508       9.1393      0.00000
    509       9.1698      0.00000
    510       9.1965      0.00000
    511       9.2467      0.00000
    512       9.2750      0.00000
    513       9.3054      0.00000
    514       9.3237      0.00000
    515       9.3423      0.00000
    516       9.4201      0.00000
    517       9.4559      0.00000
    518       9.4694      0.00000
    519       9.4898      0.00000
    520       9.5314      0.00000
 Fermi energy:         1.1988029910

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0397      1.00000
      2    -141.0359      1.00000
      3    -139.5840      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.040  15.940 -16.253   0.006   0.049  -0.009   0.005   0.044
 15.940   3.730  -6.563  -0.000  -0.012   0.005  -0.000  -0.011
-16.253  -6.563  15.460   0.000   0.016  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.877   0.001   0.023 -63.546   0.001
  0.049  -0.012   0.016   0.001 -72.869  -0.041   0.001 -63.539
 -0.009   0.005  -0.007   0.023  -0.041 -72.900   0.019  -0.035
  0.005  -0.000  -0.001 -63.546   0.001   0.019 -55.464   0.001
  0.044  -0.011   0.007   0.001 -63.539  -0.035   0.001 -55.458
 -0.009   0.005  -0.001   0.019  -0.035 -63.566   0.016  -0.029
  0.003  -0.002  -0.003   8.834  -0.001   0.012   5.228   0.002
  0.051   0.007  -0.038  -0.001   8.837  -0.023   0.002   5.228
 -0.024  -0.008   0.032   0.012  -0.023   8.821   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.046   0.006  -0.002   0.039   0.006
  0.013  -0.002   0.013  -0.002   0.052   0.008  -0.001   0.045
 -0.046   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.009
 -0.012   0.003   0.002  -0.004   0.000  -0.014  -0.002  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.000   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.016   0.005  -0.040  -0.002   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.021  -0.044  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.025
 -0.015   0.023  -0.019   0.011  -0.029   0.042   0.011  -0.029
 -0.014  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.010   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.998  15.924 -16.271   0.009   0.038  -0.003   0.008   0.033
 15.924   3.757  -6.479  -0.002  -0.006   0.001  -0.002  -0.004
-16.271  -6.479  15.923   0.006  -0.014   0.015   0.004  -0.008
  0.009  -0.002   0.006 -72.857   0.008   0.000 -63.536   0.004
  0.038  -0.006  -0.014   0.008 -72.862   0.002   0.004 -63.534
 -0.003   0.001   0.015   0.000   0.002 -72.866   0.004  -0.005
  0.008  -0.002   0.004 -63.536   0.004   0.004 -55.455   0.001
  0.033  -0.004  -0.008   0.004 -63.534  -0.005   0.001 -55.450
 -0.002   0.001   0.010   0.004  -0.005 -63.541   0.006  -0.010
  0.011   0.003  -0.006   8.817   0.037  -0.036   5.227   0.039
  0.015  -0.006   0.026   0.037   8.761   0.072   0.039   5.167
  0.000   0.001  -0.012  -0.036   0.072   8.790  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.012  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.037   0.009
  0.001   0.013  -0.014  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.000  -0.001  -0.012   0.000  -0.001
  0.026  -0.008  -0.036   0.008   0.002  -0.007   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.030
 -0.054   0.017   0.070   0.002   0.005  -0.026   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.003   0.008   0.000  -0.006   0.007
 -0.036  -0.017   0.009  -0.006  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.001   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.019   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.033   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.016  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.052  -0.030  -0.006   0.059
  0.001  -0.001   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.001   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.058  -0.001  -0.028  -0.139   0.089   0.030   0.148  -0.095  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.175
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.060  -0.083   0.082  -0.085   0.088  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.139   0.001  -0.083   2.224  -0.181   0.088  -0.260   0.193  -0.002   0.008  -0.005  -0.053   0.038   0.041   0.080
 -0.000   0.089  -0.001   0.082  -0.181   2.144  -0.087   0.193  -0.174   0.002  -0.005   0.005   0.030  -0.056   0.039  -0.031
 -0.000   0.030   0.000  -0.085   0.088  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.148  -0.001   0.088  -0.260   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.095   0.001  -0.087   0.193  -0.174   0.092  -0.206   0.211  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.005  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.001  -0.053   0.030   0.001   0.058  -0.032  -0.000  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.038  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.997   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.175  -0.000  -0.058   0.080  -0.031   0.063  -0.087   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.007   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.815  -0.001   0.037  -0.276   0.191  -0.040   0.301  -0.208   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.037  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.191  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.208   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.062  -0.001   0.002  -0.002  -0.023   0.020   0.005   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.003  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.005   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.004   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
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 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0058: real time      0.0058
    FORNL :  cpu time      0.2750: real time      0.2756
    STRESS:  cpu time      2.7838: real time      2.7904
    FORCOR:  cpu time      0.4214: real time      0.4224
    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   980.16315   980.16315   980.16315
  Ewald    -815.60403  -425.12123 -3670.24086  -140.95612 -1289.95407  -761.81259
  Hartree 22230.61934 22670.96318 19727.87113  -149.44995 -1103.10537  -660.19018
  E(xc)   -4580.78363 -4580.20970 -4579.73786    -0.13983     0.02450    -0.22840
  Local  -36780.43431-37624.05060-31428.56398   291.55744  2391.57362  1416.36762
  n-local   435.93501   423.25084   417.88462    -0.71177    -1.26407     2.88480
  augment  3756.58759  3759.27735  3758.68382    -0.64642     0.16709     0.25062
  Kinetic 14774.28952 14796.58191 14794.54914     0.37808     2.54193     2.71871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.77264     0.85489     0.60915     0.03144    -0.01636    -0.00942
  in kB       0.53007     0.58650     0.41791     0.02157    -0.01123    -0.00646
  external pressure =        0.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.36
      direct lattice vectors                 reciprocal lattice vectors
    13.605531526  0.019818293  0.059265307     0.073438135  0.042045216  0.000031601
    -6.785441667 11.851858692 -0.119532130    -0.000125864  0.084309966  0.000701418
     0.062650697 -0.120305807 14.471922662    -0.000301783  0.000524182  0.069104983

  length of vectors
    13.605675039 13.657344581 14.472558314     0.084622461  0.084312977  0.069107630


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.869E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.435E+01 -.658E+00 -.763E+01
   0.286E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.779E+01 0.300E+00 -.224E+01
   -.314E+03 0.965E+02 -.221E+03   0.306E+03 -.961E+02 0.218E+03   0.776E+01 -.420E+00 0.276E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.115E+01 -.194E+01 -.203E+01
   0.314E+03 0.203E+03 -.111E+03   -.313E+03 -.205E+03 0.108E+03   -.112E+01 0.198E+01 0.203E+01
   -.373E+02 -.247E+03 -.269E+03   0.364E+02 0.247E+03 0.269E+03   0.928E+00 -.612E+00 -.490E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.195E+03   0.706E+01 -.176E+01 0.466E+00
   0.325E+02 0.311E+03 0.293E+03   -.318E+02 -.312E+03 -.294E+03   -.655E+00 0.779E+00 0.440E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.682E+01 0.191E+01 -.422E+00
   -.211E+03 -.925E+02 0.132E+03   0.214E+03 0.947E+02 -.138E+03   -.312E+01 -.217E+01 0.576E+01
   -.629E+02 0.257E+03 0.252E+03   0.604E+02 -.258E+03 -.244E+03   0.252E+01 0.541E+00 -.758E+01
   0.764E+02 -.269E+03 -.275E+03   -.736E+02 0.270E+03 0.267E+03   -.281E+01 -.750E+00 0.781E+01
   0.215E+03 0.103E+03 -.147E+03   -.218E+03 -.106E+03 0.153E+03   0.299E+01 0.227E+01 -.583E+01
   -.715E+02 0.214E+03 0.200E+03   0.684E+02 -.213E+03 -.198E+03   0.306E+01 -.152E+01 -.110E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.697E+01 0.556E+01 -.147E+01
   0.535E+02 0.351E+03 0.162E+03   -.456E+02 -.351E+03 -.167E+03   -.784E+01 0.581E+00 0.463E+01
   -.184E+03 0.294E+02 -.120E+03   0.187E+03 -.361E+02 0.127E+03   -.326E+01 0.668E+01 -.740E+01
   -.324E+03 0.265E+03 -.115E+03   0.324E+03 -.268E+03 0.104E+03   0.339E-01 0.278E+01 0.112E+02
   0.301E+03 -.680E+02 0.230E+03   -.300E+03 0.696E+02 -.219E+03   -.271E+00 -.159E+01 -.110E+02
   0.217E+03 -.525E+02 0.135E+03   -.221E+03 0.592E+02 -.143E+03   0.377E+01 -.675E+01 0.715E+01
   -.405E+02 -.295E+03 -.156E+03   0.323E+02 0.296E+03 0.161E+03   0.821E+01 -.384E+00 -.458E+01
   0.202E+03 0.173E+03 -.219E+03   -.195E+03 -.167E+03 0.218E+03   -.711E+01 -.565E+01 0.172E+01
   -.844E+02 -.422E+03 -.514E+02   0.873E+02 0.423E+03 0.504E+02   -.287E+01 -.117E+01 0.938E+00
   0.105E+03 0.311E+02 -.674E+02   -.105E+03 -.275E+02 0.667E+02   -.799E+00 -.385E+01 0.731E+00
   0.139E+03 0.105E+03 -.650E+02   -.137E+03 -.110E+03 0.628E+02   -.265E+01 0.534E+01 0.230E+01
   -.210E+02 -.178E+03 -.325E+02   0.248E+02 0.179E+03 0.283E+02   -.387E+01 -.780E+00 0.440E+01
   0.863E+02 -.948E+02 0.979E+02   -.862E+02 0.954E+02 -.960E+02   -.134E+00 -.614E+00 -.194E+01
   0.104E+03 -.743E+02 0.788E+02   -.104E+03 0.732E+02 -.850E+02   -.193E+00 0.108E+01 0.652E+01
   -.819E+02 0.681E+02 -.715E+02   0.818E+02 -.671E+02 0.779E+02   0.147E+00 -.108E+01 -.669E+01
   -.210E+03 0.703E+02 -.149E+02   0.211E+03 -.715E+02 0.128E+02   -.947E+00 0.125E+01 0.214E+01
   -.573E+02 0.725E+02 -.128E+03   0.602E+02 -.689E+02 0.126E+03   -.305E+01 -.370E+01 0.248E+01
   0.774E+02 0.120E+03 0.747E+02   -.813E+02 -.121E+03 -.707E+02   0.406E+01 0.808E+00 -.421E+01
   -.957E+02 -.241E+02 0.102E+03   0.929E+02 0.290E+02 -.997E+02   0.297E+01 -.510E+01 -.233E+01
   -.993E+01 0.136E+03 0.996E+02   0.935E+01 -.133E+03 -.103E+03   0.612E+00 -.314E+01 0.328E+01
   -.132E+03 -.521E+02 0.730E+02   0.131E+03 0.484E+02 -.724E+02   0.855E+00 0.386E+01 -.638E+00
   0.535E+02 -.646E+02 0.119E+03   -.563E+02 0.611E+02 -.116E+03   0.292E+01 0.373E+01 -.234E+01
   0.293E+01 -.144E+03 -.111E+03   -.228E+01 0.141E+03 0.114E+03   -.684E+00 0.319E+01 -.308E+01
   -.181E+03 0.270E+02 -.215E+03   0.195E+03 -.611E+02 0.221E+03   -.139E+02 0.342E+02 -.593E+01
   -.208E+03 0.228E+03 -.143E+03   0.227E+03 -.244E+03 0.142E+03   -.183E+02 0.160E+02 0.101E+01
   0.731E+02 -.153E+03 -.233E+03   -.519E+02 0.167E+03 0.251E+03   -.212E+02 -.146E+02 -.181E+02
   -.107E+03 -.158E+03 0.261E+03   0.133E+03 0.153E+03 -.276E+03   -.253E+02 0.533E+01 0.151E+02
   0.236E+03 0.588E+02 0.291E+03   -.241E+03 -.467E+02 -.316E+03   0.517E+01 -.121E+02 0.250E+02
   0.628E+02 0.174E+02 -.196E+03   -.370E+02 -.500E+01 0.213E+03   -.259E+02 -.125E+02 -.172E+02
   -.150E+03 -.120E+03 0.279E+03   0.178E+03 0.108E+03 -.291E+03   -.282E+02 0.118E+02 0.121E+02
   0.325E+02 -.468E+02 -.151E+03   -.410E+02 0.509E+02 0.155E+03   0.849E+01 -.413E+01 -.349E+01
   0.176E+03 -.294E+02 0.208E+03   -.190E+03 0.634E+02 -.214E+03   0.138E+02 -.342E+02 0.621E+01
   0.190E+03 -.212E+03 0.154E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.154E+02 -.246E+01
   -.101E+03 -.123E+03 -.222E+03   0.106E+03 0.111E+03 0.247E+03   -.489E+01 0.120E+02 -.252E+02
   -.481E+02 -.991E+02 0.271E+03   0.686E+02 0.821E+02 -.293E+03   -.206E+02 0.170E+02 0.215E+02
   0.639E+02 0.110E+03 -.265E+03   -.847E+02 -.936E+02 0.287E+03   0.209E+02 -.166E+02 -.218E+02
   -.157E+02 0.155E+03 0.293E+03   -.105E+02 -.167E+03 -.311E+03   0.263E+02 0.118E+02 0.183E+02
   -.102E+03 0.120E+02 -.422E+02   0.791E+02 -.618E+01 0.539E+02   0.231E+02 -.586E+01 -.116E+02
   -.364E+02 0.478E+02 0.141E+03   0.450E+02 -.524E+02 -.144E+03   -.859E+01 0.470E+01 0.328E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.109E+03 0.300E+03   0.279E+02 -.118E+02 -.121E+02
   -.780E+02 0.131E+03 0.233E+03   0.566E+02 -.145E+03 -.250E+03   0.215E+02 0.140E+02 0.171E+02
   -.167E+03 -.208E+03 0.334E+02   0.154E+03 0.226E+03 -.202E+02   0.127E+02 -.188E+02 -.133E+02
   -.837E+02 -.123E+03 -.193E+03   0.821E+02 0.124E+03 0.206E+03   0.160E+01 -.961E+00 -.128E+02
   0.368E+03 -.781E+02 0.155E+03   -.396E+03 0.640E+02 -.157E+03   0.279E+02 0.141E+02 0.249E+01
   -.190E+03 0.301E+03 0.410E+02   0.214E+03 -.311E+03 -.270E+02   -.233E+02 0.981E+01 -.141E+02
   -.314E+03 -.332E+03 0.805E+02   0.323E+03 0.362E+03 -.742E+02   -.960E+01 -.300E+02 -.637E+01
   0.395E+03 0.150E+02 0.338E+02   -.422E+03 -.341E+02 -.214E+02   0.269E+02 0.192E+02 -.124E+02
   -.227E+03 0.252E+03 0.154E+03   0.264E+03 -.261E+03 -.157E+03   -.374E+02 0.860E+01 0.309E+01
   0.456E+03 0.421E+02 -.123E+03   -.479E+03 -.456E+02 0.132E+03   0.224E+02 0.341E+01 -.864E+01
   -.339E+01 0.354E+03 -.152E+03   0.199E+02 -.369E+03 0.179E+03   -.166E+02 0.145E+02 -.265E+02
   0.677E+02 -.370E+03 0.315E+01   -.906E+02 0.380E+03 -.157E+02   0.231E+02 -.106E+02 0.126E+02
   -.427E+03 -.427E+02 0.120E+03   0.449E+03 0.457E+02 -.129E+03   -.218E+02 -.301E+01 0.898E+01
   0.247E+03 -.274E+03 -.160E+03   -.284E+03 0.283E+03 0.163E+03   0.372E+02 -.904E+01 -.277E+01
   -.396E+01 -.329E+03 0.143E+03   -.124E+02 0.344E+03 -.170E+03   0.164E+02 -.147E+02 0.267E+02
   -.399E+03 0.646E+02 -.171E+03   0.426E+03 -.501E+02 0.174E+03   -.276E+02 -.146E+02 -.272E+01
   -.389E+03 0.693E+02 -.212E+02   0.416E+03 -.497E+02 0.108E+02   -.278E+02 -.197E+02 0.104E+02
   0.379E+03 0.294E+03 -.558E+02   -.388E+03 -.324E+03 0.498E+02   0.921E+01 0.299E+02 0.598E+01
   0.147E+03 0.198E+03 -.461E+02   -.134E+03 -.217E+03 0.330E+02   -.129E+02 0.193E+02 0.131E+02
   0.823E+02 0.138E+03 0.187E+03   -.804E+02 -.138E+03 -.200E+03   -.188E+01 0.836E+00 0.128E+02
   0.841E+02 -.326E+03 -.255E+03   -.637E+02 0.347E+03 0.268E+03   -.205E+02 -.217E+02 -.124E+02
   -.841E+02 -.292E+03 -.400E+03   0.894E+02 0.305E+03 0.421E+03   -.524E+01 -.136E+02 -.207E+02
   0.195E+03 0.153E+03 -.298E+03   -.221E+03 -.140E+03 0.318E+03   0.263E+02 -.132E+02 -.202E+02
   -.139E+02 0.170E+03 0.328E+03   -.108E+02 -.177E+03 -.353E+03   0.248E+02 0.663E+01 0.245E+02
   0.579E+00 -.204E+03 0.392E+03   0.234E+01 0.202E+03 -.422E+03   -.294E+01 0.243E+01 0.301E+02
   0.113E+03 0.263E+03 -.337E+03   -.116E+03 -.260E+03 0.366E+03   0.354E+01 -.271E+01 -.297E+02
   -.866E+02 0.310E+03 0.236E+03   0.660E+02 -.331E+03 -.248E+03   0.207E+02 0.215E+02 0.121E+02
   0.183E+03 -.418E+02 -.395E+03   -.189E+03 0.512E+02 0.415E+03   0.549E+01 -.939E+01 -.199E+02
   -.180E+03 0.457E+02 0.380E+03   0.186E+03 -.551E+02 -.400E+03   -.576E+01 0.932E+01 0.195E+02
   -.220E+03 -.171E+03 0.310E+03   0.245E+03 0.157E+03 -.332E+03   -.252E+02 0.136E+02 0.220E+02
   0.415E+02 -.315E+03 -.239E+03   -.167E+02 0.323E+03 0.262E+03   -.249E+02 -.756E+01 -.230E+02
   0.918E+02 0.319E+03 0.400E+03   -.973E+02 -.332E+03 -.421E+03   0.552E+01 0.131E+02 0.208E+02
   0.232E+03 -.528E+02 0.301E+03   -.230E+03 0.775E+02 -.319E+03   -.156E+01 -.248E+02 0.181E+02
   -.149E+03 0.131E+02 -.293E+03   0.143E+03 -.357E+02 0.313E+03   0.580E+01 0.226E+02 -.203E+02
   0.169E+03 -.197E+02 0.300E+03   -.163E+03 0.420E+02 -.321E+03   -.660E+01 -.223E+02 0.207E+02
   0.121E+03 0.117E+03 0.354E+03   -.113E+03 -.111E+03 -.376E+03   -.815E+01 -.645E+01 0.219E+02
   -.131E+03 -.113E+03 -.369E+03   0.122E+03 0.107E+03 0.390E+03   0.848E+01 0.607E+01 -.219E+02
   -.361E+03 0.139E+03 -.182E+03   0.360E+03 -.165E+03 0.197E+03   0.105E+01 0.261E+02 -.156E+02
   0.302E+03 -.339E+03 -.140E+03   -.326E+03 0.361E+03 0.131E+03   0.238E+02 -.218E+02 0.846E+01
   0.179E+03 -.384E+03 0.479E+02   -.185E+03 0.404E+03 -.509E+02   0.612E+01 -.195E+02 0.297E+01
   0.937E+02 0.270E+03 -.479E+02   -.970E+02 -.285E+03 0.267E+02   0.340E+01 0.158E+02 0.213E+02
   -.221E+03 -.266E+02 -.184E+03   0.228E+03 0.268E+02 0.180E+03   -.710E+01 -.176E+00 0.404E+01
   0.195E+03 0.233E+03 -.629E+02   -.206E+03 -.237E+03 0.383E+02   0.113E+02 0.378E+01 0.248E+02
   0.322E+03 0.334E+03 0.934E+02   -.339E+03 -.348E+03 -.103E+03   0.168E+02 0.137E+02 0.936E+01
   -.325E+03 0.338E+02 -.962E+02   0.348E+03 -.342E+02 0.733E+02   -.233E+02 0.403E+00 0.230E+02
   -.423E+03 -.608E+02 0.859E+00   0.444E+03 0.694E+02 -.257E+02   -.215E+02 -.864E+01 0.249E+02
   0.127E+03 -.263E+03 -.104E+02   -.136E+03 0.271E+03 -.171E+02   0.929E+01 -.863E+01 0.276E+02
   0.352E+03 -.160E+01 0.443E+02   -.374E+03 -.353E+01 -.200E+02   0.221E+02 0.514E+01 -.244E+02
   -.725E+02 0.224E+03 0.387E+02   0.803E+02 -.232E+03 -.108E+02   -.779E+01 0.798E+01 -.279E+02
   0.274E+03 0.135E+02 0.210E+03   -.281E+03 -.134E+02 -.206E+03   0.730E+01 -.422E-01 -.407E+01
   0.327E+03 -.257E+02 0.828E+02   -.350E+03 0.260E+02 -.602E+02   0.236E+02 -.389E+00 -.227E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.352E+03 -.116E+03   -.238E+02 0.214E+02 -.807E+01
   -.171E+03 0.459E+03 -.204E+02   0.177E+03 -.479E+03 0.234E+02   -.590E+01 0.205E+02 -.300E+01
   -.166E+03 -.168E+03 0.882E+02   0.177E+03 0.170E+03 -.632E+02   -.108E+02 -.250E+01 -.251E+02
   -.311E+03 -.341E+03 -.106E+03   0.327E+03 0.355E+03 0.115E+03   -.166E+02 -.140E+02 -.942E+01
   -.165E+03 -.302E+03 0.829E+02   0.170E+03 0.316E+03 -.616E+02   -.552E+01 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.322E+01 0.392E+01 0.222E+01   -.227E-12 -.512E-12 0.426E-12   0.344E+01 -.416E+01 -.185E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46102      3.98334      8.28736         0.032604     -0.002259      0.038444
     -1.28043      2.62391     12.87994        -0.014086      0.001965      0.005417
      8.16074      9.12793      1.52446         0.016202     -0.008623     -0.005215
      3.01186      7.85000      7.92464        -0.000361      0.010525      0.004424
      3.85164      3.93018      6.45810        -0.015875      0.000880     -0.001868
     -1.23418     10.43312     11.26852        -0.002552      0.000661     -0.012424
      4.94083      9.08311      1.39834        -0.007510     -0.001122     -0.012731
      8.11869      1.28865      3.14613        -0.005190     -0.007498      0.003065
      1.93837      2.66803     13.00041         0.003647      0.003966      0.012970
     -3.66650     11.63763     13.02744         0.000026     -0.009367      0.001549
      5.39159      8.94643     12.82014         0.005109     -0.000203      0.003607
      1.48040      2.80664      1.57792         0.005464      0.012310      0.010323
     10.55089      0.10483      1.36709        -0.003742      0.004236     -0.001154
     -1.49881      5.22030      8.00301         0.005081     -0.007539      0.004814
      9.61951      3.91767      3.23765         0.007251      0.006800      0.002231
      5.10196      1.13472      3.32028         0.000412      0.002752     -0.001846
      1.71027      5.13097     11.19346        -0.003389      0.007327      0.003369
      8.39176      1.09311      6.23444         0.010751      0.007912      0.002084
     -1.53450     10.64014      8.16307        -0.008054      0.005512     -0.008948
      5.16874      6.62886      3.19666        -0.004332      0.005023      0.000103
      1.77614     10.61792     11.08821         0.006821      0.006589     -0.006647
     -2.74900      7.82726     11.15469        -0.008278      0.000824     -0.001298
      8.37248      6.53305      6.40526         0.002512     -0.001009      0.005750
     -1.41183      5.07458     11.17074        -0.014721     -0.001775      0.003048
      5.30310      1.30764      6.54052        -0.012564      0.004665      0.011745
      5.27658      6.61985      6.43470         0.027278      0.005849      0.016221
     -3.04079      7.90003      8.06695         0.000850      0.001472     -0.002378
      3.65422      3.88875      3.29491        -0.011325     -0.023336      0.007899
      3.22724      7.87133     11.08857         0.001611      0.028028     -0.010509
      9.92366      3.84843      6.31955        -0.003415     -0.003222     -0.005153
     -4.05592     11.83694      1.70276        -0.001726      0.001713      0.004661
      1.57667      5.16552      7.93899        -0.037766      0.005684     -0.027362
      1.55224     10.45839      7.86465        -0.004036     -0.000504     -0.004833
     -5.11438      8.97973     12.99198         0.004187     -0.000773      0.006576
      8.30368      6.66760      3.22158         0.008234     -0.008490     -0.005858
     10.93339     -0.08301     12.69581        -0.004308     -0.005167     -0.013404
     11.99021      2.76693      1.40630        -0.000898      0.004443     -0.005430
     11.91233      1.26048      1.50926         0.006175      0.000353      0.001438
     -1.35669      8.80296     11.15953         0.006864     -0.006278      0.000563
      0.01986      5.39717     11.56538         0.009844      0.004044      0.006626
     -1.95215      6.86372      7.71086         0.000684      0.012536     -0.001892
      2.12933      6.55093      7.46508         0.000182     -0.003620     -0.006268
      6.77407      1.53073      6.84379         0.001893      0.003501      0.002376
      5.15778     10.64191     12.37998        -0.002930      0.010096     -0.002771
      6.59597      9.18526      1.54193         0.001366     -0.001558      0.001257
     -5.03170     10.48611     12.88101        -0.001023     -0.006230     -0.007631
      8.24837      2.91759      3.28860        -0.005879      0.003411      0.001199
      4.72207      5.23805      6.90880        -0.001754      0.017898      0.009402
      4.48743      2.72108      2.84729        -0.005805      0.008929     -0.001339
      2.38804      9.02856     11.55211         0.008019     -0.012258      0.001820
      0.08930     10.25093      7.53704         0.003519     -0.003957     -0.010550
      8.78306      4.85086      6.71379         0.001217     -0.010194      0.021871
      0.28293      2.55277     12.86691        -0.007650     -0.003808     -0.000211
      1.72200      1.11460      2.02152         0.004758     -0.005715      0.003339
      6.86142      6.36699      2.85189         0.000461     -0.000417     -0.005723
     10.98183      3.50370      2.24898         0.011404     -0.011201     -0.001074
     -2.30580     10.95088     12.32649         0.000898     -0.004931      0.003731
     -1.86848      3.75901     11.86092         0.009162      0.005243     -0.000016
     11.14371      4.11518      7.19110        -0.017429     -0.006063     -0.003317
      4.46020      7.69830      7.19803        -0.007752     -0.003412      0.001211
      4.70614      0.15986      7.31133        -0.003632     -0.004787      0.010310
      4.67262      7.99678     11.50605        -0.004389     -0.010499     -0.011799
      4.47728      7.93085      2.40665        -0.008218     -0.007926      0.009622
      3.82983      0.02358      2.86946        -0.002691     -0.005516     -0.002528
     -4.28055      7.63473      7.21165         0.005962     -0.002021     -0.003420
      2.38575      3.81615     11.97763         0.001552      0.013193     -0.016687
      2.20827      3.77202      2.87589        -0.001575      0.003535      0.000246
      3.05065     11.72955     11.52586         0.005419      0.003289      0.002675
      8.75533      7.99261      2.54570        -0.007213      0.004028     -0.004043
      2.16716     11.61817      7.12314         0.005040     -0.000865     -0.001258
      2.40374      4.08755      7.18599         0.008369     -0.002876      0.001547
     -4.10861      8.23204     12.15748        -0.010179      0.005135      0.003326
      9.19105      0.78628      2.08243         0.003960      0.002977     -0.012783
     -0.21425      3.22369      1.67844        -0.003929     -0.004175     -0.003632
      0.24831     10.87156     11.72205         0.004311      0.000855      0.012832
     -2.36253      6.16156     11.60006         0.007086     -0.014036      0.002138
      0.16504      5.04667      7.44853         0.024757     -0.000161      0.005825
      2.30413      9.15830      7.33535         0.001220     -0.006240     -0.009545
      4.54641      2.61336      7.04455         0.004329     -0.012892      0.007223
      7.08608      8.52917     12.72952         0.014886     -0.000252      0.003565
      4.33592     10.47742      1.84040        -0.006645      0.002185      0.009086
      2.55202      1.27422     12.56773         0.010145     -0.003182     -0.010346
      9.22755      5.57261      2.75140        -0.011746      0.005725     -0.019661
      6.69662      6.74486      6.89486        -0.024360      0.006503     -0.002963
      6.63029      0.87563      2.68671        -0.002213      0.004034     -0.010777
     -2.53326      9.28327      7.71127         0.001486     -0.001008     -0.000304
      2.62555      6.56472     11.51975        -0.010955     -0.023130      0.007644
      4.27008      5.18638      2.85723         0.008753      0.014698     -0.005184
     11.69754      1.24878     12.41505         0.011154      0.008804     -0.000144
     -4.82544     10.50735      1.98938        -0.009796     -0.009531      0.005937
      9.42256      2.45394      6.62475         0.008158      0.005055     -0.005836
     11.71397      3.05820     14.39289         0.007923     -0.010387     -0.003383
     -1.52885     11.04435      9.79178         0.006249     -0.001670      0.008817
     -1.49904      4.79845      9.67382         0.005658      0.005514      0.013996
      3.23627      7.86377      9.49786        -0.009187     -0.007544      0.009282
      5.00860      1.19627      5.07134        -0.002015      0.008495     -0.006789
      4.71014      8.58980     14.33352        -0.008403     -0.001284      0.004301
     -3.47736     11.81024      0.31404        -0.001730     -0.006279     -0.001687
     10.29983      4.07242      4.86883        -0.008412      0.022014      0.012648
      5.05670      6.78578      4.96764        -0.010141     -0.004711     -0.019415
     -3.43179      7.75593      9.52691         0.003175     -0.004023     -0.003633
      1.77286      5.00386      9.40984         0.005414      0.005867      0.029503
      3.63198      3.91054      4.88455         0.006998      0.007041     -0.010582
     10.34950     -0.06127     14.08420         0.004290      0.002158     -0.002802
     -4.83728      8.69869      0.01061        -0.007164      0.010383      0.002850
      8.39444      0.64939      4.61497        -0.003909     -0.011551     -0.012286
      1.84403     10.53808      9.33526        -0.005314     -0.005805      0.000295
      2.16130      3.17213      0.06486         0.005123      0.003355      0.000762
      8.43366      6.90579      4.72173         0.002264     -0.017112     -0.018215
 -----------------------------------------------------------------------------------
    total drift:                                0.220748     -0.240749      0.375239


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65970879 eV

  energy  without entropy=    -1006.65970879  energy(sigma->0) =    -1006.65970879
 
 d Force = 0.1133248E-05[ 0.145E-05, 0.816E-06]  d Energy =-0.2657049E-05 0.379E-05
 d Force =-0.1265841E-01[-0.127E-01,-0.127E-01]  d Ewald  =-0.1333390E-01 0.675E-03


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


    POTLOK:  cpu time      2.2572: real time      2.2648


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


 stress matrix after NEB project (eV)
      0.77264      0.02985     -0.00942
      0.03144      0.85489     -0.01423
     -0.00940     -0.01636      0.60915
  FORCES: max atom, RMS     0.050459    0.015555
  FORCE total and by dimension    0.162398    0.038444
  Stress total and by dimension    1.304379    0.854888


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


    WAVPRE:  cpu time      0.0199: real time      0.0201
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46124.12 KBytes
  max/ min on nodes  :       1728.82       1040.64

    ORTHCH:  cpu time      0.1706: real time      0.1711
    POTLOK:  cpu time      2.3354: real time      2.3410
    EDDIAG:  cpu time      0.5071: real time      0.5084
     LOOP+:  cpu time     27.7129: real time     27.7837


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




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


    TRIAL :  cpu time      2.1289: real time      2.1342
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1375: real time      2.1429

 eigenvalue-minimisations  :  1990
 total energy-change (2. order) :-0.6246832E-05  (-0.6794437E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827807 magnetization      -0.0128781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16339010
  Ewald energy   TEWEN  =     -4910.60439439
  -Hartree energ DENC   =    -64629.47647148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97205936
  PAW double counting   =     84585.04056404   -92018.64320765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.38850632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65972475 eV

  energy without entropy =    -1006.65972475  energy(sigma->0) =    -1006.65972475


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




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


    TRIAL :  cpu time      2.0173: real time      2.0222
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0187: real time      2.0236

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.4352187E-06  (-0.4351385E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827807 magnetization      -0.0128781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16339010
  Ewald energy   TEWEN  =     -4910.60439439
  -Hartree energ DENC   =    -64629.47647148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97205936
  PAW double counting   =     84585.04056404   -92018.64320765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.38850675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65972519 eV

  energy without entropy =    -1006.65972519  energy(sigma->0) =    -1006.65972519


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




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


    TRIAL :  cpu time      1.6959: real time      1.7000
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6968: real time      1.7013

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) :-0.1601584E-06  (-0.1605244E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827807 magnetization      -0.0128781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16339010
  Ewald energy   TEWEN  =     -4910.60439439
  -Hartree energ DENC   =    -64629.47647148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97205936
  PAW double counting   =     84585.04056404   -92018.64320765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.38850691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65972535 eV

  energy without entropy =    -1006.65972535  energy(sigma->0) =    -1006.65972535


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




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


    TRIAL :  cpu time      1.6325: real time      1.6364
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6335: real time      1.6379

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1014851E-06  (-0.1018451E-06)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2827807 magnetization      -0.0128781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16339010
  Ewald energy   TEWEN  =     -4910.60439439
  -Hartree energ DENC   =    -64629.47647148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97205936
  PAW double counting   =     84585.04056404   -92018.64320765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.38850702
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65972545 eV

  energy without entropy =    -1006.65972545  energy(sigma->0) =    -1006.65972545


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




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


    TRIAL :  cpu time      1.7116: real time      1.7156
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1704: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      1.8831: real time      1.8879

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.7335620E-07  (-0.7369624E-07)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2825786 magnetization      -0.0127868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16339010
  Ewald energy   TEWEN  =     -4910.60439439
  -Hartree energ DENC   =    -64629.47647148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97205936
  PAW double counting   =     84585.04056404   -92018.64320765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.38850709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65972552 eV

  energy without entropy =    -1006.65972552  energy(sigma->0) =    -1006.65972552


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




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


    POTLOK:  cpu time      0.5346: real time      0.5358
    SETDIJ:  cpu time      1.7774: real time      1.7817
    TRIAL :  cpu time      1.8729: real time      1.8776
    CORREC:  cpu time      3.2753: real time      3.2833
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.6117: real time      7.6307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2368884E-04  (-0.2202417E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2829293 magnetization      -0.0127767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16339010
  Ewald energy   TEWEN  =     -4910.60439439
  -Hartree energ DENC   =    -64629.32058959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96749834
  PAW double counting   =     84584.63399841   -92018.22016606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.55628024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65970183 eV

  energy without entropy =    -1006.65970183  energy(sigma->0) =    -1006.65970183


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




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


    POTLOK:  cpu time      0.4553: real time      0.4563
    SETDIJ:  cpu time      1.8259: real time      1.8303
    TRIAL :  cpu time      1.9746: real time      1.9796
    CORREC:  cpu time      3.1561: real time      3.1638
    EDDIAG:  cpu time      0.4801: real time      0.4813
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      8.0447: real time      8.0645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6890332E-06  (-0.5822881E-05)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2832331 magnetization      -0.0127431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.16339010
  Ewald energy   TEWEN  =     -4910.60439439
  -Hartree energ DENC   =    -64629.38918391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97012044
  PAW double counting   =     84584.72033905   -92018.34090159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.45591382
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65970252 eV

  energy without entropy =    -1006.65970252  energy(sigma->0) =    -1006.65970252


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


  average scaling for gradient   0.8755


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0692       2 -53.6111       3 -53.6405       4 -55.0871       5 -55.0879
       6 -50.9503       7 -51.6366       8 -51.0317       9 -51.6234      10-104.3619
      11-105.3239      12-105.3450      13-104.4016      14-106.3045      15-105.3205
      16-105.2256      17-105.7414      18-105.4228      19-105.3223      20-105.7408
      21-105.1878      22-105.1950      23-106.4369      24 -85.3711      25 -85.5348
      26 -86.5940      27 -85.0021      28 -85.5063      29 -85.4829      30 -85.2807
      31 -84.9433      32 -86.5855      33 -85.5047      34 -84.9057      35 -85.4362
      36 -84.9334      37 -84.9568      38-124.8521      39-123.2337      40-125.5194
      41-125.4656      42-127.4581      43-125.6060      44-125.0518      45-124.9271
      46-124.7990      47-123.3509      48-127.4555      49-125.4210      50-125.3869
      51-125.5156      52-126.0175      53-124.9000      54-125.0758      55-125.5896
      56-125.1840      57-122.9775      58-126.1825      59-125.5952      60-127.3642
      61-125.4382      62-125.3693      63-123.6865      64-125.0075      65-125.4391
      66-123.6661      67-125.4014      68-124.9986      69-126.2365      70-125.4627
      71-127.3577      72-125.1019      73-123.0464      74-125.1353      75-123.1425
      76-125.2761      77-126.3793      78-126.8217      79-126.8217      80-125.0857
      81-123.2805      82-123.2377      83-125.3357      84-126.4223      85-123.1977
      86-125.1797      87-125.5577      88-125.5774      89-126.0016      90-126.0152
      91-125.4304      92-125.9443      93-123.2082      94-125.6891      95-126.9635
      96-125.5674      97-123.5613      98-124.8473      99-125.2966     100-126.3980
     101-125.0558     102-126.3937     103-126.9764     104-124.8577     105-125.9160
     106-123.2743     107-125.5471     108-123.5462     109-125.7486
 
 
 
 E-fermi :   1.1989     XC(G=0):  -6.6001     alpha+bet : -6.0218

 Fermi energy:         1.1988937155

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0412      1.00000
      2    -141.0377      1.00000
      3    -139.5852      1.00000
      4    -139.5555      1.00000
      5    -137.5685      1.00000
      6    -137.5555      1.00000
      7    -136.9647      1.00000
      8    -136.8838      1.00000
      9    -113.3747      1.00000
     10    -107.2614      1.00000
     11    -107.1285      1.00000
     12    -106.5652      1.00000
     13    -106.5627      1.00000
     14    -106.2468      1.00000
     15    -106.1691      1.00000
     16    -106.1474      1.00000
     17    -106.1472      1.00000
     18    -106.1446      1.00000
     19    -106.0460      1.00000
     20    -106.0206      1.00000
     21    -106.0076      1.00000
     22    -105.2232      1.00000
     23    -105.1822      1.00000
     24     -95.2834      1.00000
     25     -95.2792      1.00000
     26     -95.2607      1.00000
     27     -95.2605      1.00000
     28     -95.2375      1.00000
     29     -95.2337      1.00000
     30     -93.8156      1.00000
     31     -93.8135      1.00000
     32     -93.7858      1.00000
     33     -93.7835      1.00000
     34     -93.7809      1.00000
     35     -93.7506      1.00000
     36     -91.8362      1.00000
     37     -91.8248      1.00000
     38     -91.7632      1.00000
     39     -91.7537      1.00000
     40     -91.7506      1.00000
     41     -91.7410      1.00000
     42     -91.1919      1.00000
     43     -91.1790      1.00000
     44     -91.1688      1.00000
     45     -91.1085      1.00000
     46     -91.0973      1.00000
     47     -91.0891      1.00000
     48     -69.3267      1.00000
     49     -69.3003      1.00000
     50     -69.2601      1.00000
     51     -67.0102      1.00000
     52     -66.9913      1.00000
     53     -66.9707      1.00000
     54     -66.8768      1.00000
     55     -66.8506      1.00000
     56     -66.8456      1.00000
     57     -66.3413      1.00000
     58     -66.3379      1.00000
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    520       9.5315      0.00000
 Fermi energy:         1.1988937155

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0410      1.00000
      2    -141.0377      1.00000
      3    -139.5852      1.00000
      4    -139.5555      1.00000
      5    -137.5685      1.00000
      6    -137.5556      1.00000
      7    -136.9648      1.00000
      8    -136.8838      1.00000
      9    -113.3516      1.00000
     10    -107.2612      1.00000
     11    -107.1285      1.00000
     12    -106.5652      1.00000
     13    -106.5627      1.00000
     14    -106.2468      1.00000
     15    -106.1691      1.00000
     16    -106.1474      1.00000
     17    -106.1472      1.00000
     18    -106.1446      1.00000
     19    -106.0460      1.00000
     20    -106.0206      1.00000
     21    -106.0076      1.00000
     22    -105.2232      1.00000
     23    -105.1822      1.00000
     24     -95.2835      1.00000
     25     -95.2792      1.00000
     26     -95.2607      1.00000
     27     -95.2604      1.00000
     28     -95.2376      1.00000
     29     -95.2336      1.00000
     30     -93.8156      1.00000
     31     -93.8135      1.00000
     32     -93.7858      1.00000
     33     -93.7835      1.00000
     34     -93.7809      1.00000
     35     -93.7506      1.00000
     36     -91.8362      1.00000
     37     -91.8247      1.00000
     38     -91.7632      1.00000
     39     -91.7537      1.00000
     40     -91.7505      1.00000
     41     -91.7410      1.00000
     42     -91.1919      1.00000
     43     -91.1789      1.00000
     44     -91.1688      1.00000
     45     -91.1085      1.00000
     46     -91.0973      1.00000
     47     -91.0891      1.00000
     48     -69.2830      1.00000
     49     -69.2522      1.00000
     50     -69.2331      1.00000
     51     -67.0098      1.00000
     52     -66.9910      1.00000
     53     -66.9705      1.00000
     54     -66.8768      1.00000
     55     -66.8506      1.00000
     56     -66.8456      1.00000
     57     -66.3412      1.00000
     58     -66.3379      1.00000
     59     -66.2963      1.00000
     60     -66.2948      1.00000
     61     -66.2424      1.00000
     62     -66.2418      1.00000
     63     -66.0038      1.00000
     64     -65.9893      1.00000
     65     -65.9317      1.00000
     66     -65.9226      1.00000
     67     -65.9079      1.00000
     68     -65.9064      1.00000
     69     -65.9003      1.00000
     70     -65.8968      1.00000
     71     -65.8927      1.00000
     72     -65.8868      1.00000
     73     -65.8839      1.00000
     74     -65.8637      1.00000
     75     -65.8412      1.00000
     76     -65.8330      1.00000
     77     -65.8282      1.00000
     78     -65.8151      1.00000
     79     -65.7943      1.00000
     80     -65.7772      1.00000
     81     -65.7714      1.00000
     82     -65.7673      1.00000
     83     -65.7555      1.00000
     84     -65.7143      1.00000
     85     -65.7054      1.00000
     86     -65.6759      1.00000
     87     -64.9940      1.00000
     88     -64.9553      1.00000
     89     -64.9539      1.00000
     90     -64.9168      1.00000
     91     -64.9062      1.00000
     92     -64.8631      1.00000
     93     -26.2325      1.00000
     94     -25.8761      1.00000
     95     -25.2127      1.00000
     96     -25.0792      1.00000
     97     -24.8764      1.00000
     98     -24.8464      1.00000
     99     -24.8387      1.00000
    100     -24.7924      1.00000
    101     -24.5419      1.00000
    102     -24.4388      1.00000
    103     -24.4169      1.00000
    104     -24.3741      1.00000
    105     -24.2764      1.00000
    106     -24.2505      1.00000
    107     -24.2193      1.00000
    108     -23.9021      1.00000
    109     -23.7814      1.00000
    110     -23.4448      1.00000
    111     -23.1729      1.00000
    112     -23.1399      1.00000
    113     -23.1239      1.00000
    114     -23.1052      1.00000
    115     -22.9834      1.00000
    116     -22.9511      1.00000
    117     -22.9326      1.00000
    118     -22.9178      1.00000
    119     -22.4246      1.00000
    120     -22.4093      1.00000
    121     -22.3453      1.00000
    122     -22.3186      1.00000
    123     -22.2875      1.00000
    124     -22.2809      1.00000
    125     -22.2429      1.00000
    126     -22.2157      1.00000
    127     -22.1974      1.00000
    128     -22.1907      1.00000
    129     -22.1792      1.00000
    130     -22.1478      1.00000
    131     -22.1191      1.00000
    132     -22.0842      1.00000
    133     -22.0641      1.00000
    134     -22.0484      1.00000
    135     -22.0334      1.00000
    136     -22.0251      1.00000
    137     -21.9474      1.00000
    138     -21.9268      1.00000
    139     -21.8233      1.00000
    140     -21.7821      1.00000
    141     -21.7692      1.00000
    142     -21.7286      1.00000
    143     -21.7050      1.00000
    144     -21.6653      1.00000
    145     -21.6474      1.00000
    146     -21.6273      1.00000
    147     -21.6114      1.00000
    148     -21.5885      1.00000
    149     -21.4720      1.00000
    150     -21.4412      1.00000
    151     -20.5743      1.00000
    152     -20.4979      1.00000
    153     -20.4475      1.00000
    154     -20.4100      1.00000
    155     -19.8387      1.00000
    156     -19.8145      1.00000
    157     -19.5901      1.00000
    158     -19.5456      1.00000
    159     -19.4315      1.00000
    160     -19.3674      1.00000
    161     -19.3547      1.00000
    162     -19.2944      1.00000
    163     -19.2301      1.00000
    164     -19.1578      1.00000
    165     -14.7555      1.00000
    166     -13.8627      1.00000
    167     -13.5533      1.00000
    168     -13.1546      1.00000
    169     -13.0363      1.00000
    170     -12.8288      1.00000
    171     -12.5906      1.00000
    172     -12.5556      1.00000
    173     -12.1483      1.00000
    174     -11.9592      1.00000
    175     -11.9362      1.00000
    176     -11.7870      1.00000
    177     -11.7465      1.00000
    178     -11.6340      1.00000
    179     -11.5502      1.00000
    180     -11.3653      1.00000
    181     -11.1062      1.00000
    182     -10.8750      1.00000
    183     -10.5971      1.00000
    184     -10.4469      1.00000
    185     -10.4378      1.00000
    186     -10.3620      1.00000
    187     -10.2444      1.00000
    188     -10.0706      1.00000
    189     -10.0609      1.00000
    190      -9.9749      1.00000
    191      -9.8597      1.00000
    192      -9.7635      1.00000
    193      -9.7064      1.00000
    194      -9.6646      1.00000
    195      -9.6165      1.00000
    196      -9.5967      1.00000
    197      -9.5489      1.00000
    198      -9.5263      1.00000
    199      -9.3872      1.00000
    200      -9.3387      1.00000
    201      -9.3045      1.00000
    202      -9.2920      1.00000
    203      -9.1908      1.00000
    204      -9.1474      1.00000
    205      -9.0802      1.00000
    206      -8.9955      1.00000
    207      -8.9107      1.00000
    208      -8.8841      1.00000
    209      -8.8665      1.00000
    210      -8.8365      1.00000
    211      -8.7474      1.00000
    212      -8.6936      1.00000
    213      -8.6790      1.00000
    214      -8.5968      1.00000
    215      -8.5512      1.00000
    216      -8.5406      1.00000
    217      -8.4787      1.00000
    218      -8.4211      1.00000
    219      -8.3579      1.00000
    220      -8.3327      1.00000
    221      -8.2983      1.00000
    222      -8.2370      1.00000
    223      -8.1235      1.00000
    224      -8.0406      1.00000
    225      -7.9609      1.00000
    226      -7.9144      1.00000
    227      -7.8606      1.00000
    228      -7.5028      1.00000
    229      -7.4830      1.00000
    230      -7.4572      1.00000
    231      -7.4491      1.00000
    232      -7.2079      1.00000
    233      -7.1557      1.00000
    234      -7.1049      1.00000
    235      -7.0845      1.00000
    236      -7.0164      1.00000
    237      -7.0101      1.00000
    238      -6.9380      1.00000
    239      -6.8983      1.00000
    240      -6.8495      1.00000
    241      -6.8342      1.00000
    242      -6.6978      1.00000
    243      -6.6568      1.00000
    244      -6.6401      1.00000
    245      -6.6171      1.00000
    246      -6.5451      1.00000
    247      -6.5217      1.00000
    248      -6.4710      1.00000
    249      -6.4088      1.00000
    250      -6.3407      1.00000
    251      -6.3251      1.00000
    252      -6.3119      1.00000
    253      -6.2918      1.00000
    254      -6.2747      1.00000
    255      -6.2067      1.00000
    256      -6.1834      1.00000
    257      -6.1674      1.00000
    258      -6.1148      1.00000
    259      -6.1006      1.00000
    260      -6.0867      1.00000
    261      -6.0636      1.00000
    262      -6.0304      1.00000
    263      -6.0262      1.00000
    264      -6.0018      1.00000
    265      -5.9831      1.00000
    266      -5.9301      1.00000
    267      -5.9133      1.00000
    268      -5.9040      1.00000
    269      -5.8868      1.00000
    270      -5.8537      1.00000
    271      -5.8124      1.00000
    272      -5.7883      1.00000
    273      -5.7484      1.00000
    274      -5.6991      1.00000
    275      -5.6835      1.00000
    276      -5.6727      1.00000
    277      -5.6615      1.00000
    278      -5.6499      1.00000
    279      -5.6358      1.00000
    280      -5.6232      1.00000
    281      -5.5986      1.00000
    282      -5.5973      1.00000
    283      -5.5766      1.00000
    284      -5.5211      1.00000
    285      -5.4998      1.00000
    286      -5.4860      1.00000
    287      -5.4711      1.00000
    288      -5.4426      1.00000
    289      -5.4082      1.00000
    290      -5.4022      1.00000
    291      -5.3654      1.00000
    292      -5.3430      1.00000
    293      -5.3395      1.00000
    294      -5.2857      1.00000
    295      -5.2401      1.00000
    296      -5.2302      1.00000
    297      -5.2028      1.00000
    298      -5.1943      1.00000
    299      -5.1559      1.00000
    300      -5.1367      1.00000
    301      -5.1167      1.00000
    302      -5.0694      1.00000
    303      -5.0455      1.00000
    304      -4.9803      1.00000
    305      -4.9500      1.00000
    306      -4.9406      1.00000
    307      -4.9334      1.00000
    308      -4.9272      1.00000
    309      -4.8768      1.00000
    310      -4.8660      1.00000
    311      -4.8163      1.00000
    312      -4.8019      1.00000
    313      -4.5424      1.00000
    314      -4.5357      1.00000
    315      -4.5072      1.00000
    316      -4.4983      1.00000
    317      -4.4560      1.00000
    318      -4.3736      1.00000
    319      -4.3366      1.00000
    320      -4.2958      1.00000
    321      -4.2672      1.00000
    322      -4.2495      1.00000
    323      -4.2265      1.00000
    324      -4.2152      1.00000
    325      -4.1741      1.00000
    326      -4.1628      1.00000
    327      -4.1368      1.00000
    328      -4.1217      1.00000
    329      -4.0291      1.00000
    330      -4.0037      1.00000
    331      -3.9976      1.00000
    332      -3.9765      1.00000
    333      -3.9438      1.00000
    334      -3.9108      1.00000
    335      -3.9008      1.00000
    336      -3.8905      1.00000
    337      -3.8452      1.00000
    338      -3.7991      1.00000
    339      -3.7865      1.00000
    340      -3.7687      1.00000
    341      -3.7096      1.00000
    342      -3.6819      1.00000
    343      -3.6656      1.00000
    344      -3.6396      1.00000
    345      -3.6018      1.00000
    346      -3.5845      1.00000
    347      -3.5608      1.00000
    348      -3.5522      1.00000
    349      -3.5437      1.00000
    350      -3.5064      1.00000
    351      -3.4949      1.00000
    352      -3.4750      1.00000
    353      -3.4628      1.00000
    354      -3.4365      1.00000
    355      -3.4196      1.00000
    356      -3.3813      1.00000
    357      -3.3759      1.00000
    358      -3.3462      1.00000
    359      -3.3280      1.00000
    360      -3.2784      1.00000
    361      -3.2420      1.00000
    362      -3.2306      1.00000
    363      -3.2047      1.00000
    364      -3.1403      1.00000
    365      -2.9647      1.00000
    366      -2.9306      1.00000
    367      -2.8729      1.00000
    368      -2.8594      1.00000
    369      -2.7786      1.00000
    370      -2.7419      1.00000
    371      -2.5161      1.00000
    372      -2.4671      1.00000
    373      -2.2477      1.00000
    374      -2.2110      1.00000
    375      -2.0661      1.00000
    376      -1.9941      1.00000
    377      -1.9723      1.00000
    378      -1.9415      1.00000
    379      -1.8849      1.00000
    380      -1.8703      1.00000
    381       0.1283      1.00000
    382       0.1506      1.00000
    383       0.1618      1.00000
    384       0.1883      1.00000
    385       0.3523      1.00000
    386       2.1529      0.00000
    387       3.3540      0.00000
    388       3.9416      0.00000
    389       4.1651      0.00000
    390       4.4438      0.00000
    391       4.4553      0.00000
    392       4.5915      0.00000
    393       4.8311      0.00000
    394       4.9114      0.00000
    395       4.9990      0.00000
    396       5.2497      0.00000
    397       5.2643      0.00000
    398       5.3525      0.00000
    399       5.3888      0.00000
    400       5.4593      0.00000
    401       5.4703      0.00000
    402       5.5069      0.00000
    403       5.5689      0.00000
    404       5.7031      0.00000
    405       5.7057      0.00000
    406       5.7545      0.00000
    407       5.7942      0.00000
    408       5.8077      0.00000
    409       5.8652      0.00000
    410       5.9262      0.00000
    411       5.9673      0.00000
    412       6.1461      0.00000
    413       6.1801      0.00000
    414       6.2073      0.00000
    415       6.2697      0.00000
    416       6.2801      0.00000
    417       6.3471      0.00000
    418       6.3803      0.00000
    419       6.4636      0.00000
    420       6.5374      0.00000
    421       6.6054      0.00000
    422       6.6303      0.00000
    423       6.6597      0.00000
    424       6.7125      0.00000
    425       6.7700      0.00000
    426       6.7907      0.00000
    427       6.8190      0.00000
    428       6.8424      0.00000
    429       6.8914      0.00000
    430       6.9072      0.00000
    431       6.9416      0.00000
    432       6.9925      0.00000
    433       7.0325      0.00000
    434       7.0481      0.00000
    435       7.0762      0.00000
    436       7.1081      0.00000
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    438       7.1385      0.00000
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    440       7.1841      0.00000
    441       7.2507      0.00000
    442       7.2687      0.00000
    443       7.2805      0.00000
    444       7.2937      0.00000
    445       7.3361      0.00000
    446       7.3572      0.00000
    447       7.4074      0.00000
    448       7.4143      0.00000
    449       7.4334      0.00000
    450       7.4391      0.00000
    451       7.4441      0.00000
    452       7.4782      0.00000
    453       7.5037      0.00000
    454       7.5515      0.00000
    455       7.5703      0.00000
    456       7.6157      0.00000
    457       7.6674      0.00000
    458       7.6758      0.00000
    459       7.7084      0.00000
    460       7.7240      0.00000
    461       7.7370      0.00000
    462       7.7722      0.00000
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    468       7.9238      0.00000
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    471       8.0098      0.00000
    472       8.0192      0.00000
    473       8.0531      0.00000
    474       8.0714      0.00000
    475       8.1009      0.00000
    476       8.1202      0.00000
    477       8.1359      0.00000
    478       8.1826      0.00000
    479       8.2112      0.00000
    480       8.2620      0.00000
    481       8.2893      0.00000
    482       8.3180      0.00000
    483       8.3623      0.00000
    484       8.4022      0.00000
    485       8.4352      0.00000
    486       8.4453      0.00000
    487       8.4608      0.00000
    488       8.4952      0.00000
    489       8.5233      0.00000
    490       8.5460      0.00000
    491       8.5772      0.00000
    492       8.6213      0.00000
    493       8.6598      0.00000
    494       8.6702      0.00000
    495       8.6772      0.00000
    496       8.7549      0.00000
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    499       8.8187      0.00000
    500       8.8814      0.00000
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    502       8.9506      0.00000
    503       8.9735      0.00000
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    505       9.0238      0.00000
    506       9.0678      0.00000
    507       9.1047      0.00000
    508       9.1465      0.00000
    509       9.1695      0.00000
    510       9.2006      0.00000
    511       9.2507      0.00000
    512       9.3040      0.00000
    513       9.3177      0.00000
    514       9.3312      0.00000
    515       9.3879      0.00000
    516       9.4230      0.00000
    517       9.4606      0.00000
    518       9.4863      0.00000
    519       9.4977      0.00000
    520       9.5438      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.023  15.929 -16.242   0.006   0.049  -0.009   0.005   0.043
 15.929   3.732  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.242  -6.566  15.471   0.000   0.016  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.831   0.001   0.023 -63.507   0.001
  0.049  -0.012   0.016   0.001 -72.823  -0.041   0.001 -63.500
 -0.009   0.005  -0.007   0.023  -0.041 -72.854   0.019  -0.035
  0.005  -0.000  -0.001 -63.507   0.001   0.019 -55.430   0.001
  0.043  -0.011   0.007   0.001 -63.500  -0.035   0.001 -55.424
 -0.009   0.005  -0.001   0.019  -0.035 -63.526   0.016  -0.029
  0.003  -0.002  -0.003   8.860  -0.001   0.012   5.250   0.002
  0.051   0.007  -0.039  -0.001   8.863  -0.023   0.002   5.249
 -0.024  -0.008   0.032   0.012  -0.023   8.847   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.046   0.006  -0.002   0.039   0.006
  0.013  -0.002   0.013  -0.002   0.051   0.008  -0.001   0.045
 -0.046   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.008
 -0.012   0.003   0.002  -0.004   0.000  -0.013  -0.002  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.000   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.016   0.005  -0.039  -0.002   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.020  -0.044  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.024
 -0.015   0.023  -0.019   0.011  -0.029   0.041   0.011  -0.029
 -0.015  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.011   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.981  15.913 -16.260   0.009   0.038  -0.003   0.008   0.032
 15.913   3.758  -6.483  -0.002  -0.006   0.001  -0.002  -0.004
-16.260  -6.483  15.933   0.006  -0.014   0.015   0.004  -0.009
  0.009  -0.002   0.006 -72.810   0.008   0.000 -63.496   0.004
  0.038  -0.006  -0.014   0.008 -72.815   0.002   0.004 -63.495
 -0.003   0.001   0.015   0.000   0.002 -72.820   0.004  -0.005
  0.008  -0.002   0.004 -63.496   0.004   0.004 -55.422   0.001
  0.032  -0.004  -0.009   0.004 -63.495  -0.005   0.001 -55.416
 -0.002   0.001   0.010   0.004  -0.005 -63.502   0.006  -0.010
  0.011   0.003  -0.006   8.843   0.037  -0.036   5.249   0.039
  0.015  -0.006   0.026   0.037   8.788   0.072   0.039   5.189
  0.000   0.001  -0.012  -0.036   0.072   8.816  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.012  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.037   0.009
  0.001   0.013  -0.015  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.000  -0.001  -0.012   0.000  -0.001
  0.026  -0.008  -0.036   0.008   0.002  -0.007   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.029
 -0.054   0.017   0.070   0.002   0.005  -0.026   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.037  -0.017   0.009  -0.006  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.001   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.019   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.033   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.017  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.052  -0.030  -0.006   0.059
  0.001  -0.002   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.001   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.058  -0.001  -0.028  -0.138   0.089   0.030   0.147  -0.095  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.176
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.060  -0.083   0.082  -0.085   0.088  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.224  -0.181   0.088  -0.260   0.193  -0.002   0.008  -0.005  -0.053   0.039   0.041   0.080
 -0.000   0.089  -0.001   0.082  -0.181   2.144  -0.087   0.193  -0.174   0.002  -0.005   0.005   0.030  -0.056   0.039  -0.030
 -0.000   0.030   0.000  -0.085   0.088  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.088  -0.260   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.095   0.001  -0.087   0.193  -0.174   0.092  -0.206   0.211  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.005  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.001  -0.053   0.030   0.001   0.058  -0.032  -0.000  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.039  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.996   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.176  -0.000  -0.058   0.080  -0.030   0.063  -0.087   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.007   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.008   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.007
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.815  -0.001   0.037  -0.276   0.190  -0.040   0.301  -0.208   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.037  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.190  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.208   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.062  -0.001   0.002  -0.002  -0.023   0.020   0.005   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.003  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.005   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.004   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2653: real time      0.2659
    STRESS:  cpu time      2.8635: real time      2.8704
    FORCOR:  cpu time      0.4317: real time      0.4327
    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   980.16339   980.16339   980.16339
  Ewald    -815.52265  -425.10882 -3670.31483  -140.99046 -1289.91541  -761.80053
  Hartree 22230.74336 22670.94843 19727.79665  -149.45333 -1103.02227  -660.09293
  E(xc)   -4580.80477 -4580.23066 -4579.75838    -0.13972     0.02447    -0.22833
  Local  -36780.62107-37624.02663-31428.38425   291.59622  2391.44588  1416.24956
  n-local   435.82940   423.14106   417.77739    -0.70637    -1.27042     2.87115
  augment  3756.45918  3759.14969  3758.55379    -0.64739     0.16887     0.25277
  Kinetic 14774.24775 14796.54586 14794.52522     0.38038     2.54206     2.72087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.49458     0.58232     0.35898     0.03932    -0.02683    -0.02744
  in kB       0.33931     0.39950     0.24628     0.02697    -0.01840    -0.01883
  external pressure =        0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.36
      direct lattice vectors                 reciprocal lattice vectors
    13.605522322  0.019821875  0.059263686     0.073438174  0.042045207  0.000031621
    -6.785433942 11.851854147 -0.119534497    -0.000125887  0.084309986  0.000701439
     0.062648862 -0.120309536 14.471932313    -0.000301775  0.000524201  0.069104937

  length of vectors
    13.605665833 13.657336819 14.472567987     0.084622490  0.084312997  0.069107584


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.869E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.434E+01 -.656E+00 -.761E+01
   0.286E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.779E+01 0.302E+00 -.224E+01
   -.314E+03 0.965E+02 -.221E+03   0.306E+03 -.961E+02 0.218E+03   0.777E+01 -.421E+00 0.276E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.115E+01 -.195E+01 -.203E+01
   0.314E+03 0.203E+03 -.111E+03   -.313E+03 -.205E+03 0.108E+03   -.112E+01 0.198E+01 0.203E+01
   -.373E+02 -.247E+03 -.269E+03   0.363E+02 0.247E+03 0.269E+03   0.926E+00 -.611E+00 -.491E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.195E+03   0.706E+01 -.176E+01 0.465E+00
   0.324E+02 0.311E+03 0.293E+03   -.318E+02 -.312E+03 -.294E+03   -.655E+00 0.777E+00 0.440E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.682E+01 0.191E+01 -.423E+00
   -.211E+03 -.925E+02 0.132E+03   0.214E+03 0.947E+02 -.138E+03   -.312E+01 -.217E+01 0.576E+01
   -.629E+02 0.257E+03 0.252E+03   0.604E+02 -.258E+03 -.244E+03   0.252E+01 0.539E+00 -.758E+01
   0.764E+02 -.269E+03 -.275E+03   -.736E+02 0.270E+03 0.267E+03   -.281E+01 -.749E+00 0.780E+01
   0.215E+03 0.103E+03 -.147E+03   -.218E+03 -.106E+03 0.153E+03   0.299E+01 0.227E+01 -.583E+01
   -.715E+02 0.214E+03 0.200E+03   0.684E+02 -.213E+03 -.198E+03   0.306E+01 -.152E+01 -.110E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.697E+01 0.556E+01 -.147E+01
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 -----------------------------------------------------------------------------------------------
   -.320E+01 0.393E+01 0.219E+01   0.796E-12 0.568E-12 -.149E-12   0.343E+01 -.415E+01 -.183E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46101      3.98334      8.28736         0.028915      0.000466      0.024601
     -1.28043      2.62390     12.87994        -0.012787      0.000204      0.005895
      8.16072      9.12794      1.52445         0.015658     -0.007077     -0.004811
      3.01186      7.85000      7.92464         0.000622      0.013647      0.004306
      3.85165      3.93018      6.45811        -0.016294     -0.001079     -0.004255
     -1.23418     10.43311     11.26853        -0.001194     -0.001486     -0.011647
      4.94083      9.08311      1.39833        -0.006471      0.001138     -0.013201
      8.11868      1.28866      3.14613        -0.006240     -0.006187      0.005431
      1.93837      2.66802     13.00042         0.002886      0.001772      0.014868
     -3.66650     11.63762     13.02744        -0.000997     -0.008167      0.001122
      5.39158      8.94642     12.82015         0.001959      0.001464      0.002392
      1.48040      2.80663      1.57792         0.005740      0.010786      0.012089
     10.55088      0.10483      1.36709        -0.002781      0.002929      0.000730
     -1.49882      5.22030      8.00301         0.006225     -0.007860      0.004375
      9.61950      3.91767      3.23765         0.005781      0.006606      0.003455
      5.10196      1.13472      3.32028         0.000375      0.003257     -0.002104
      1.71027      5.13097     11.19347        -0.004056      0.005773      0.005695
      8.39175      1.09311      6.23444         0.008302      0.008858      0.002996
     -1.53450     10.64014      8.16307        -0.005916      0.004759     -0.009981
      5.16874      6.62886      3.19666        -0.003146      0.005029      0.000013
      1.77614     10.61791     11.08821         0.007934      0.004881     -0.005089
     -2.74900      7.82725     11.15470        -0.008314      0.000373     -0.000999
      8.37247      6.53305      6.40526         0.001289     -0.000919      0.005254
     -1.41183      5.07459     11.17075        -0.015743     -0.001633      0.002081
      5.30310      1.30764      6.54053        -0.009098      0.004095      0.010305
      5.27659      6.61986      6.43471         0.030789      0.006545      0.016943
     -3.04078      7.90003      8.06695         0.000980      0.000756     -0.003160
      3.65422      3.88874      3.29490        -0.011297     -0.024834      0.006911
      3.22724      7.87134     11.08858         0.002418      0.030654     -0.008550
      9.92365      3.84842      6.31955        -0.003523     -0.002310     -0.007463
     -4.05591     11.83694      1.70275        -0.002644      0.003899      0.005658
      1.57666      5.16552      7.93897        -0.039524      0.004545     -0.026804
      1.55224     10.45839      7.86465        -0.005546      0.001324     -0.004341
     -5.11438      8.97972     12.99198         0.002469      0.000514      0.005253
      8.30368      6.66759      3.22158         0.007441     -0.009718     -0.003370
     10.93337     -0.08302     12.69581        -0.003626     -0.008289     -0.013956
     11.99021      2.76693      1.40630         0.000463      0.003120     -0.002789
     11.91232      1.26049      1.50925         0.007794     -0.005686      0.005701
     -1.35669      8.80295     11.15953         0.007987     -0.004818     -0.000051
      0.01986      5.39717     11.56539         0.005587      0.006733      0.007840
     -1.95214      6.86372      7.71087         0.000595      0.011901     -0.003634
      2.12933      6.55093      7.46509        -0.004971     -0.001849     -0.008993
      6.77406      1.53073      6.84379         0.006910      0.000986      0.001100
      5.15778     10.64190     12.37999        -0.005660      0.005982     -0.003607
      6.59598      9.18526      1.54193        -0.006683      0.001466      0.000574
     -5.03169     10.48610     12.88102        -0.002724     -0.000800     -0.009635
      8.24837      2.91759      3.28860        -0.005862      0.003204      0.004924
      4.72206      5.23804      6.90880         0.007839      0.020252      0.007486
      4.48742      2.72109      2.84729        -0.003426      0.000743     -0.004127
      2.38805      9.02855     11.55211         0.006476     -0.000461      0.006380
      0.08931     10.25093      7.53705        -0.001782      0.000231     -0.011701
      8.78305      4.85086      6.71379         0.003682     -0.007745      0.014302
      0.28292      2.55277     12.86692        -0.000485     -0.008077      0.002301
      1.72200      1.11460      2.02152         0.004404     -0.001432      0.004211
      6.86141      6.36699      2.85189         0.003073     -0.003109     -0.003608
     10.98183      3.50370      2.24897         0.006853     -0.009196      0.006410
     -2.30580     10.95087     12.32650         0.001989     -0.004710      0.003429
     -1.86848      3.75900     11.86093         0.006397      0.007935     -0.003717
     11.14371      4.11519      7.19110        -0.019532     -0.006567     -0.006453
      4.46020      7.69830      7.19804         0.000781     -0.000306     -0.001209
      4.70614      0.15986      7.31133         0.002574     -0.005629      0.008133
      4.67262      7.99678     11.50606        -0.000582     -0.002976     -0.007330
      4.47728      7.93084      2.40665        -0.007921     -0.003639      0.006983
      3.82983      0.02358      2.86946        -0.002488     -0.001744     -0.002628
     -4.28054      7.63472      7.21166         0.002737     -0.003677     -0.006160
      2.38574      3.81615     11.97763         0.002332      0.007195     -0.011015
      2.20827      3.77202      2.87590        -0.009050     -0.002349     -0.004406
      3.05065     11.72955     11.52587         0.004370     -0.003210      0.002735
      8.75532      7.99261      2.54570        -0.006502      0.001428      0.000109
      2.16716     11.61817      7.12315         0.001215      0.003879     -0.002257
      2.40374      4.08755      7.18599         0.005666     -0.008999     -0.001726
     -4.10860      8.23203     12.15749        -0.007770      0.003744     -0.000890
      9.19105      0.78628      2.08243         0.003016      0.002941     -0.009988
     -0.21425      3.22369      1.67844         0.005501     -0.004391      0.002022
      0.24831     10.87155     11.72205         0.008812      0.000184      0.012604
     -2.36252      6.16155     11.60007         0.003402     -0.009382      0.002006
      0.16505      5.04666      7.44854         0.010059     -0.001601      0.001263
      2.30413      9.15829      7.33535        -0.002920      0.003065     -0.009275
      4.54640      2.61337      7.04455         0.012393     -0.023947      0.004235
      7.08607      8.52917     12.72953         0.005578      0.000274     -0.000030
      4.33592     10.47741      1.84040        -0.006085      0.003111      0.008801
      2.55201      1.27422     12.56774         0.010516     -0.006362     -0.008436
      9.22754      5.57262      2.75140        -0.008622     -0.000990     -0.017003
      6.69661      6.74485      6.89486        -0.015077      0.006588     -0.002556
      6.63028      0.87563      2.68671        -0.003510      0.004858     -0.008735
     -2.53326      9.28326      7.71128         0.003640      0.002176     -0.001827
      2.62555      6.56471     11.51976        -0.007970     -0.013710      0.012244
      4.27008      5.18638      2.85723         0.008656      0.010451     -0.007512
     11.69753      1.24879     12.41506         0.007093     -0.003439     -0.001844
     -4.82543     10.50734      1.98938        -0.008185     -0.001619      0.007362
      9.42256      2.45395      6.62475         0.005320      0.001227     -0.008322
     11.71396      3.05820     14.39289         0.007806     -0.011438      0.001057
     -1.52885     11.04435      9.79178         0.009267     -0.004380      0.006379
     -1.49904      4.79844      9.67382         0.002721      0.005470      0.007016
      3.23627      7.86376      9.49786        -0.006851      0.000078      0.017161
      5.00859      1.19627      5.07134         0.001688      0.007213     -0.004984
      4.71013      8.58979     14.33353        -0.008406      0.002473      0.000681
     -3.47736     11.81023      0.31403        -0.002793     -0.002382      0.001080
     10.29982      4.07242      4.86882        -0.011313      0.020801      0.015188
      5.05669      6.78578      4.96764        -0.004996     -0.003720     -0.014139
     -3.43179      7.75593      9.52692         0.003547     -0.003733     -0.005555
      1.77286      5.00385      9.40986         0.000793      0.003990      0.023968
      3.63198      3.91054      4.88456         0.007270      0.002291     -0.014389
     10.34949     -0.06127     14.08421         0.006042     -0.003433     -0.009577
     -4.83727      8.69868      0.01061        -0.008076      0.011647      0.000897
      8.39443      0.64939      4.61497        -0.005688     -0.008163     -0.008420
      1.84403     10.53808      9.33527        -0.005635     -0.002648      0.005626
      2.16130      3.17213      0.06486         0.005089     -0.000491      0.005934
      8.43365      6.90580      4.72174         0.003046     -0.019538     -0.010257
 -----------------------------------------------------------------------------------
    total drift:                                0.231713     -0.221941      0.357111


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65970252 eV

  energy  without entropy=    -1006.65970252  energy(sigma->0) =    -1006.65970252
 
 d Force = 0.1372954E-05[ 0.590E-06, 0.216E-05]  d Energy =-0.6267917E-05 0.764E-05
 d Force =-0.1881671E-01[-0.188E-01,-0.188E-01]  d Ewald  =-0.1982080E-01 0.100E-02


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


    POTLOK:  cpu time      2.3076: real time      2.3131


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


 stress matrix after NEB project (eV)
      0.49458      0.03773     -0.02744
      0.03932      0.58232     -0.02469
     -0.02742     -0.02683      0.35898
  FORCES: max atom, RMS     0.047972    0.014339
  FORCE total and by dimension    0.149705    0.039524
  Stress total and by dimension    0.847570    0.582322


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


    WAVPRE:  cpu time      0.0197: real time      0.0199
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46102.87 KBytes
  max/ min on nodes  :       1728.13       1040.24

    ORTHCH:  cpu time      0.1639: real time      0.1643
    POTLOK:  cpu time      2.2928: real time      2.2982
    EDDIAG:  cpu time      0.4893: real time      0.4905
     LOOP+:  cpu time     35.7333: real time     35.8220


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




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


    TRIAL :  cpu time      2.9795: real time      2.9866
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9876: real time      2.9946

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.3555599E-03  (-0.4511140E-01)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2832331 magnetization      -0.0127431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64612.93111747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23095141
  PAW double counting   =     84584.94982423   -92018.60921318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21812.27857597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65934627 eV

  energy without entropy =    -1006.65934627  energy(sigma->0) =    -1006.65934627


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




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


    TRIAL :  cpu time      3.1318: real time      3.1392
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1327: real time      3.1405

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.1838002E-02  (-0.1838000E-02)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2832331 magnetization      -0.0127431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64612.93111747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23095141
  PAW double counting   =     84584.94982423   -92018.60921318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21812.28041397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66118427 eV

  energy without entropy =    -1006.66118427  energy(sigma->0) =    -1006.66118427


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




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


    TRIAL :  cpu time      3.7036: real time      3.7125
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.7047: real time      3.7138

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.1680740E-03  (-0.1680746E-03)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2832331 magnetization      -0.0127431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64612.93111747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23095141
  PAW double counting   =     84584.94982423   -92018.60921318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21812.28058204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66135235 eV

  energy without entropy =    -1006.66135235  energy(sigma->0) =    -1006.66135235


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




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


    TRIAL :  cpu time      2.5447: real time      2.5508
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5460: real time      2.5521

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) :-0.1135981E-04  (-0.1135964E-04)
 number of electron     770.9999958 magnetization       1.0000000
 augmentation part      164.2832331 magnetization      -0.0127431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64612.93111747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23095141
  PAW double counting   =     84584.94982423   -92018.60921318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21812.28059340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66136371 eV

  energy without entropy =    -1006.66136371  energy(sigma->0) =    -1006.66136371


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




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


    TRIAL :  cpu time      2.1450: real time      2.1502
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1536: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      2.2996: real time      2.3055

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.2269953E-05  (-0.2269726E-05)
 number of electron     770.9999965 magnetization       1.0000000
 augmentation part      164.2662259 magnetization      -0.0137142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64612.93111747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23095141
  PAW double counting   =     84584.94982423   -92018.60921318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21812.28059567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66136598 eV

  energy without entropy =    -1006.66136598  energy(sigma->0) =    -1006.66136598


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




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


    POTLOK:  cpu time      0.4679: real time      0.4690
    SETDIJ:  cpu time      1.7817: real time      1.7860
    TRIAL :  cpu time      1.8266: real time      1.8311
    CORREC:  cpu time      3.1687: real time      3.1765
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.3970: real time      7.4150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4698558E-02  (-0.6255785E-03)
 number of electron     770.9999965 magnetization       1.0000000
 augmentation part      164.2601587 magnetization      -0.0138852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64633.10059393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42386806
  PAW double counting   =     84539.91126176   -91972.15415561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21794.71583241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65666742 eV

  energy without entropy =    -1006.65666742  energy(sigma->0) =    -1006.65666742


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




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


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.8235: real time      1.8278
    TRIAL :  cpu time      1.8256: real time      1.8301
    CORREC:  cpu time      3.2101: real time      3.2179
    CHARGE:  cpu time      0.1536: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.4711: real time      7.4894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6404682E-03  (-0.9740907E-03)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2595763 magnetization      -0.0141093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64631.52408597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35179476
  PAW double counting   =     84539.26520127   -91970.96389309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21796.76510956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65730789 eV

  energy without entropy =    -1006.65730789  energy(sigma->0) =    -1006.65730789


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




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


    POTLOK:  cpu time      0.4570: real time      0.4581
    SETDIJ:  cpu time      1.8355: real time      1.8399
    TRIAL :  cpu time      1.9387: real time      1.9436
    CORREC:  cpu time      3.3014: real time      3.3095
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6923: real time      7.7113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046667E-02  (-0.1107253E-03)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2550760 magnetization      -0.0137545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64626.67433929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.02629828
  PAW double counting   =     84549.05087242   -91981.46760524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.57236544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65835455 eV

  energy without entropy =    -1006.65835455  energy(sigma->0) =    -1006.65835455


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




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


    POTLOK:  cpu time      0.5399: real time      0.5412
    SETDIJ:  cpu time      1.8272: real time      1.8316
    TRIAL :  cpu time      1.8213: real time      1.8259
    CORREC:  cpu time      3.1537: real time      3.1614
    CHARGE:  cpu time      0.1540: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.4975: real time      7.5158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7824597E-04  (-0.1539700E-03)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2422855 magnetization      -0.0132493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64626.31207710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99350519
  PAW double counting   =     84550.96274667   -91983.40987445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.87151783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65843280 eV

  energy without entropy =    -1006.65843280  energy(sigma->0) =    -1006.65843280


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




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


    POTLOK:  cpu time      0.4765: real time      0.4777
    SETDIJ:  cpu time      1.8264: real time      1.8307
    TRIAL :  cpu time      1.8255: real time      1.8300
    CORREC:  cpu time      3.2376: real time      3.2456
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5186: real time      7.5372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209326E-03  (-0.1116085E-03)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2398569 magnetization      -0.0136212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64625.04029297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91292939
  PAW double counting   =     84553.39975650   -91985.49761526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.41211609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65855373 eV

  energy without entropy =    -1006.65855373  energy(sigma->0) =    -1006.65855373


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




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


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8215: real time      1.8258
    TRIAL :  cpu time      1.8224: real time      1.8270
    CORREC:  cpu time      3.1382: real time      3.1459
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.3936: real time      7.4121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1149507E-03  (-0.6883317E-04)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2419099 magnetization      -0.0140097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64624.07314405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84885390
  PAW double counting   =     84555.22496963   -91987.39048853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.24764435
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65866868 eV

  energy without entropy =    -1006.65866868  energy(sigma->0) =    -1006.65866868


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




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


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.8368: real time      1.8412
    TRIAL :  cpu time      1.9654: real time      1.9704
    CORREC:  cpu time      3.3343: real time      3.3424
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.7580: real time      7.7770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114476E-03  (-0.7302893E-04)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2473807 magnetization      -0.0139475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64623.00612251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77424637
  PAW double counting   =     84557.51413552   -91989.98915301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.93067121
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65878013 eV

  energy without entropy =    -1006.65878013  energy(sigma->0) =    -1006.65878013


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4963: real time      0.4975
    SETDIJ:  cpu time      1.8286: real time      1.8330
    TRIAL :  cpu time      1.8212: real time      1.8258
    CORREC:  cpu time      3.1452: real time      3.1529
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.4514: real time      7.4698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1296786E-03  (-0.4312909E-04)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2529780 magnetization      -0.0135638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64621.99983673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70646821
  PAW double counting   =     84559.26819523   -91992.09123419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21804.52128704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65890981 eV

  energy without entropy =    -1006.65890981  energy(sigma->0) =    -1006.65890981


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8811: real time      1.8856
    TRIAL :  cpu time      1.8303: real time      1.8350
    CORREC:  cpu time      3.1573: real time      3.1650
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4756: real time      7.4943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8994003E-04  (-0.2638637E-04)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2576153 magnetization      -0.0131557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64621.31099216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66240512
  PAW double counting   =     84560.14697708   -91993.19571513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21804.94045937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65899975 eV

  energy without entropy =    -1006.65899975  energy(sigma->0) =    -1006.65899975


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8422: real time      1.8466
    TRIAL :  cpu time      1.8196: real time      1.8241
    CORREC:  cpu time      3.1517: real time      3.1594
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.4236: real time      7.4419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4279784E-04  (-0.2961970E-04)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2629419 magnetization      -0.0127899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64621.09318818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64765625
  PAW double counting   =     84560.43046606   -91993.60359338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21805.01916801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65904255 eV

  energy without entropy =    -1006.65904255  energy(sigma->0) =    -1006.65904255


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4584
    SETDIJ:  cpu time      1.8216: real time      1.8259
    TRIAL :  cpu time      1.8899: real time      1.8946
    CORREC:  cpu time      3.3214: real time      3.3295
    CHARGE:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      7.6583: real time      7.6769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3134894E-04  (-0.3188822E-04)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2667171 magnetization      -0.0127005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64621.09319533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64555331
  PAW double counting   =     84560.52065397   -91993.79334001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21804.91753054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65907390 eV

  energy without entropy =    -1006.65907390  energy(sigma->0) =    -1006.65907390


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4994: real time      0.5006
    SETDIJ:  cpu time      1.8129: real time      1.8172
    TRIAL :  cpu time      1.8203: real time      1.8249
    CORREC:  cpu time      3.1606: real time      3.1683
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.4536: real time      7.4719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1814522E-04  (-0.2423427E-04)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2685131 magnetization      -0.0128322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64621.20494136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65144373
  PAW double counting   =     84560.42809352   -91993.72611836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21804.78635428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65909204 eV

  energy without entropy =    -1006.65909204  energy(sigma->0) =    -1006.65909204


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.8554: real time      1.8598
    TRIAL :  cpu time      1.8248: real time      1.8293
    CORREC:  cpu time      3.1515: real time      3.1592
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.4431: real time      7.4613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5033391E-05  (-0.1577637E-04)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2682359 magnetization      -0.0130038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64621.34540863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66023705
  PAW double counting   =     84560.26613519   -91993.53736571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21804.68147968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65909708 eV

  energy without entropy =    -1006.65909708  energy(sigma->0) =    -1006.65909708


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4589
    SETDIJ:  cpu time      1.8797: real time      1.8842
    TRIAL :  cpu time      1.8294: real time      1.8341
    CORREC:  cpu time      3.1379: real time      3.1456
    EDDIAG:  cpu time      0.4786: real time      0.4798
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.9350: real time      7.9547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7770126E-05  (-0.7626005E-05)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2681850 magnetization      -0.0130925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.63558607
  Ewald energy   TEWEN  =     -4914.93364296
  -Hartree energ DENC   =    -64621.45510912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66723452
  PAW double counting   =     84560.19522217   -91993.43996327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21804.60527386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65910485 eV

  energy without entropy =    -1006.65910485  energy(sigma->0) =    -1006.65910485


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


  average scaling for gradient   0.5541


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0925       2 -53.6207       3 -53.6475       4 -55.0998       5 -55.1047
       6 -50.9545       7 -51.6397       8 -51.0374       9 -51.6291      10-104.3642
      11-105.3316      12-105.3506      13-104.4041      14-106.3215      15-105.3298
      16-105.2317      17-105.7367      18-105.4279      19-105.3287      20-105.7397
      21-105.1920      22-105.2045      23-106.4479      24 -85.3757      25 -85.5390
      26 -86.5973      27 -85.0090      28 -85.5118      29 -85.4844      30 -85.2871
      31 -84.9452      32 -86.5944      33 -85.5098      34 -84.9105      35 -85.4399
      36 -84.9360      37 -84.9618      38-124.8536      39-123.2367      40-125.5161
      41-125.4742      42-127.4633      43-125.6084      44-125.0582      45-124.9235
      46-124.8039      47-123.3534      48-127.4565      49-125.4294      50-125.3933
      51-125.5224      52-126.0255      53-124.8998      54-125.0810      55-125.5911
      56-125.1922      57-122.9785      58-126.1938      59-125.6048      60-127.3696
      61-125.4453      62-125.3738      63-123.6843      64-125.0126      65-125.4490
      66-123.6631      67-125.4127      68-125.0066      69-126.2438      70-125.4683
      71-127.3693      72-125.1091      73-123.0484      74-125.1411      75-123.1420
      76-125.2832      77-126.4040      78-126.8303      79-126.8303      80-125.0914
      81-123.2802      82-123.2362      83-125.3414      84-126.4390      85-123.2032
      86-125.1862      87-125.5483      88-125.5721      89-126.0048      90-126.0175
      91-125.4375      92-125.9583      93-123.2136      94-125.7021      95-126.9763
      96-125.5729      97-123.5681      98-124.8499      99-125.3121     100-126.3964
     101-125.0665     102-126.3929     103-126.9921     104-124.8603     105-125.9295
     106-123.2796     107-125.5565     108-123.5528     109-125.7587
 
 
 
 E-fermi :   1.1892     XC(G=0):  -6.5979     alpha+bet : -6.0185

 Fermi energy:         1.1892241425

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0586      1.00000
      2    -141.0508      1.00000
      3    -139.5926      1.00000
      4    -139.5655      1.00000
      5    -137.5720      1.00000
      6    -137.5617      1.00000
      7    -136.9708      1.00000
      8    -136.8883      1.00000
      9    -113.3983      1.00000
     10    -107.2724      1.00000
     11    -107.1456      1.00000
     12    -106.5616      1.00000
     13    -106.5606      1.00000
     14    -106.2519      1.00000
     15    -106.1746      1.00000
     16    -106.1551      1.00000
     17    -106.1539      1.00000
     18    -106.1536      1.00000
     19    -106.0522      1.00000
     20    -106.0301      1.00000
     21    -106.0118      1.00000
     22    -105.2258      1.00000
     23    -105.1845      1.00000
     24     -95.3012      1.00000
     25     -95.2928      1.00000
     26     -95.2782      1.00000
     27     -95.2742      1.00000
     28     -95.2553      1.00000
     29     -95.2470      1.00000
     30     -93.8233      1.00000
     31     -93.8212      1.00000
     32     -93.7962      1.00000
     33     -93.7938      1.00000
     34     -93.7884      1.00000
     35     -93.7607      1.00000
     36     -91.8398      1.00000
     37     -91.8312      1.00000
     38     -91.7669      1.00000
     39     -91.7574      1.00000
     40     -91.7569      1.00000
     41     -91.7474      1.00000
     42     -91.1982      1.00000
     43     -91.1853      1.00000
     44     -91.1751      1.00000
     45     -91.1132      1.00000
     46     -91.1020      1.00000
     47     -91.0938      1.00000
     48     -69.3499      1.00000
     49     -69.3234      1.00000
     50     -69.2833      1.00000
     51     -67.0213      1.00000
     52     -67.0022      1.00000
     53     -66.9817      1.00000
     54     -66.8941      1.00000
     55     -66.8677      1.00000
     56     -66.8626      1.00000
     57     -66.3369      1.00000
     58     -66.3368      1.00000
     59     -66.2938      1.00000
     60     -66.2916      1.00000
     61     -66.2407      1.00000
     62     -66.2378      1.00000
     63     -66.0089      1.00000
     64     -65.9943      1.00000
     65     -65.9368      1.00000
     66     -65.9282      1.00000
     67     -65.9143      1.00000
     68     -65.9120      1.00000
     69     -65.9080      1.00000
     70     -65.9062      1.00000
     71     -65.9021      1.00000
     72     -65.8945      1.00000
     73     -65.8902      1.00000
     74     -65.8692      1.00000
     75     -65.8489      1.00000
     76     -65.8394      1.00000
     77     -65.8374      1.00000
     78     -65.8213      1.00000
     79     -65.8005      1.00000
     80     -65.7815      1.00000
     81     -65.7810      1.00000
     82     -65.7769      1.00000
     83     -65.7598      1.00000
     84     -65.7204      1.00000
     85     -65.7148      1.00000
     86     -65.6800      1.00000
     87     -64.9965      1.00000
     88     -64.9579      1.00000
     89     -64.9563      1.00000
     90     -64.9191      1.00000
     91     -64.9087      1.00000
     92     -64.8653      1.00000
     93     -26.2347      1.00000
     94     -25.8796      1.00000
     95     -25.2175      1.00000
     96     -25.0843      1.00000
     97     -24.8814      1.00000
     98     -24.8493      1.00000
     99     -24.8424      1.00000
    100     -24.7975      1.00000
    101     -24.5689      1.00000
    102     -24.4423      1.00000
    103     -24.4193      1.00000
    104     -24.3755      1.00000
    105     -24.2816      1.00000
    106     -24.2532      1.00000
    107     -24.2218      1.00000
    108     -23.9051      1.00000
    109     -23.7876      1.00000
    110     -23.4544      1.00000
    111     -23.1820      1.00000
    112     -23.1440      1.00000
    113     -23.1287      1.00000
    114     -23.1083      1.00000
    115     -22.9883      1.00000
    116     -22.9553      1.00000
    117     -22.9376      1.00000
    118     -22.9226      1.00000
    119     -22.4295      1.00000
    120     -22.4160      1.00000
    121     -22.3730      1.00000
    122     -22.3236      1.00000
    123     -22.2899      1.00000
    124     -22.2854      1.00000
    125     -22.2455      1.00000
    126     -22.2191      1.00000
    127     -22.2030      1.00000
    128     -22.1969      1.00000
    129     -22.1805      1.00000
    130     -22.1512      1.00000
    131     -22.1252      1.00000
    132     -22.0851      1.00000
    133     -22.0665      1.00000
    134     -22.0536      1.00000
    135     -22.0409      1.00000
    136     -22.0270      1.00000
    137     -21.9621      1.00000
    138     -21.9370      1.00000
    139     -21.8273      1.00000
    140     -21.7844      1.00000
    141     -21.7700      1.00000
    142     -21.7279      1.00000
    143     -21.7032      1.00000
    144     -21.6646      1.00000
    145     -21.6506      1.00000
    146     -21.6287      1.00000
    147     -21.6146      1.00000
    148     -21.5907      1.00000
    149     -21.4724      1.00000
    150     -21.4417      1.00000
    151     -20.5737      1.00000
    152     -20.4960      1.00000
    153     -20.4430      1.00000
    154     -20.4052      1.00000
    155     -19.8387      1.00000
    156     -19.8136      1.00000
    157     -19.5878      1.00000
    158     -19.5409      1.00000
    159     -19.4315      1.00000
    160     -19.3704      1.00000
    161     -19.3507      1.00000
    162     -19.2971      1.00000
    163     -19.2287      1.00000
    164     -19.1555      1.00000
    165     -14.7624      1.00000
    166     -13.8714      1.00000
    167     -13.5594      1.00000
    168     -13.1598      1.00000
    169     -13.0416      1.00000
    170     -12.8392      1.00000
    171     -12.5984      1.00000
    172     -12.5630      1.00000
    173     -12.1582      1.00000
    174     -11.9654      1.00000
    175     -11.9406      1.00000
    176     -11.7951      1.00000
    177     -11.7531      1.00000
    178     -11.6418      1.00000
    179     -11.5601      1.00000
    180     -11.3692      1.00000
    181     -11.1062      1.00000
    182     -10.8765      1.00000
    183     -10.6078      1.00000
    184     -10.4508      1.00000
    185     -10.4413      1.00000
    186     -10.3694      1.00000
    187     -10.2466      1.00000
    188     -10.0791      1.00000
    189     -10.0656      1.00000
    190      -9.9794      1.00000
    191      -9.8698      1.00000
    192      -9.7654      1.00000
    193      -9.7128      1.00000
    194      -9.6717      1.00000
    195      -9.6180      1.00000
    196      -9.6058      1.00000
    197      -9.5518      1.00000
    198      -9.5301      1.00000
    199      -9.3924      1.00000
    200      -9.3427      1.00000
    201      -9.3122      1.00000
    202      -9.2946      1.00000
    203      -9.2028      1.00000
    204      -9.1544      1.00000
    205      -9.0851      1.00000
    206      -9.0006      1.00000
    207      -8.9123      1.00000
    208      -8.8917      1.00000
    209      -8.8715      1.00000
    210      -8.8410      1.00000
    211      -8.7595      1.00000
    212      -8.6989      1.00000
    213      -8.6831      1.00000
    214      -8.6022      1.00000
    215      -8.5579      1.00000
    216      -8.5442      1.00000
    217      -8.4858      1.00000
    218      -8.4255      1.00000
    219      -8.3630      1.00000
    220      -8.3360      1.00000
    221      -8.3048      1.00000
    222      -8.2410      1.00000
    223      -8.1271      1.00000
    224      -8.0419      1.00000
    225      -7.9625      1.00000
    226      -7.9151      1.00000
    227      -7.8616      1.00000
    228      -7.5021      1.00000
    229      -7.4886      1.00000
    230      -7.4620      1.00000
    231      -7.4510      1.00000
    232      -7.2144      1.00000
    233      -7.1613      1.00000
    234      -7.1115      1.00000
    235      -7.0998      1.00000
    236      -7.0476      1.00000
    237      -7.0201      1.00000
    238      -6.9474      1.00000
    239      -6.9117      1.00000
    240      -6.8685      1.00000
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    242      -6.7023      1.00000
    243      -6.6673      1.00000
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    246      -6.5507      1.00000
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    248      -6.4757      1.00000
    249      -6.4140      1.00000
    250      -6.3459      1.00000
    251      -6.3304      1.00000
    252      -6.3184      1.00000
    253      -6.2931      1.00000
    254      -6.2761      1.00000
    255      -6.2107      1.00000
    256      -6.1898      1.00000
    257      -6.1717      1.00000
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    259      -6.1046      1.00000
    260      -6.0912      1.00000
    261      -6.0702      1.00000
    262      -6.0397      1.00000
    263      -6.0363      1.00000
    264      -6.0087      1.00000
    265      -5.9917      1.00000
    266      -5.9471      1.00000
    267      -5.9174      1.00000
    268      -5.9084      1.00000
    269      -5.8903      1.00000
    270      -5.8583      1.00000
    271      -5.8159      1.00000
    272      -5.7951      1.00000
    273      -5.7523      1.00000
    274      -5.7013      1.00000
    275      -5.6881      1.00000
    276      -5.6764      1.00000
    277      -5.6657      1.00000
    278      -5.6507      1.00000
    279      -5.6383      1.00000
    280      -5.6254      1.00000
    281      -5.6044      1.00000
    282      -5.5991      1.00000
    283      -5.5788      1.00000
    284      -5.5252      1.00000
    285      -5.5030      1.00000
    286      -5.4963      1.00000
    287      -5.4791      1.00000
    288      -5.4499      1.00000
    289      -5.4142      1.00000
    290      -5.4068      1.00000
    291      -5.3716      1.00000
    292      -5.3475      1.00000
    293      -5.3431      1.00000
    294      -5.2922      1.00000
    295      -5.2467      1.00000
    296      -5.2352      1.00000
    297      -5.2062      1.00000
    298      -5.1999      1.00000
    299      -5.1620      1.00000
    300      -5.1413      1.00000
    301      -5.1220      1.00000
    302      -5.0751      1.00000
    303      -5.0487      1.00000
    304      -4.9858      1.00000
    305      -4.9559      1.00000
    306      -4.9488      1.00000
    307      -4.9371      1.00000
    308      -4.9326      1.00000
    309      -4.8812      1.00000
    310      -4.8708      1.00000
    311      -4.8194      1.00000
    312      -4.8097      1.00000
    313      -4.5421      1.00000
    314      -4.5398      1.00000
    315      -4.5101      1.00000
    316      -4.4980      1.00000
    317      -4.4681      1.00000
    318      -4.3724      1.00000
    319      -4.3356      1.00000
    320      -4.3085      1.00000
    321      -4.2710      1.00000
    322      -4.2600      1.00000
    323      -4.2372      1.00000
    324      -4.2204      1.00000
    325      -4.1782      1.00000
    326      -4.1677      1.00000
    327      -4.1423      1.00000
    328      -4.1233      1.00000
    329      -4.0355      1.00000
    330      -4.0107      1.00000
    331      -4.0022      1.00000
    332      -3.9813      1.00000
    333      -3.9482      1.00000
    334      -3.9144      1.00000
    335      -3.9043      1.00000
    336      -3.8989      1.00000
    337      -3.8486      1.00000
    338      -3.8042      1.00000
    339      -3.7932      1.00000
    340      -3.7745      1.00000
    341      -3.7134      1.00000
    342      -3.6839      1.00000
    343      -3.6770      1.00000
    344      -3.6447      1.00000
    345      -3.6038      1.00000
    346      -3.5877      1.00000
    347      -3.5636      1.00000
    348      -3.5547      1.00000
    349      -3.5484      1.00000
    350      -3.5076      1.00000
    351      -3.4975      1.00000
    352      -3.4769      1.00000
    353      -3.4640      1.00000
    354      -3.4390      1.00000
    355      -3.4213      1.00000
    356      -3.3841      1.00000
    357      -3.3775      1.00000
    358      -3.3484      1.00000
    359      -3.3298      1.00000
    360      -3.2794      1.00000
    361      -3.2438      1.00000
    362      -3.2309      1.00000
    363      -3.2070      1.00000
    364      -3.1428      1.00000
    365      -2.9659      1.00000
    366      -2.9315      1.00000
    367      -2.8722      1.00000
    368      -2.8595      1.00000
    369      -2.7780      1.00000
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    371      -2.5142      1.00000
    372      -2.4648      1.00000
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    375      -2.0676      1.00000
    376      -1.9938      1.00000
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    378      -1.9440      1.00000
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    383      -0.0307      1.00000
    384      -0.0135      1.00000
    385       0.0347      1.00000
    386       0.7952      1.00000
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    389       4.0911      0.00000
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    392       4.5516      0.00000
    393       4.7539      0.00000
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    396       5.0792      0.00000
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    415       6.2029      0.00000
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    417       6.2893      0.00000
    418       6.3573      0.00000
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    478       8.1723      0.00000
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    520       9.5257      0.00000
 Fermi energy:         1.1892241425

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0584      1.00000
      2    -141.0509      1.00000
      3    -139.5926      1.00000
      4    -139.5655      1.00000
      5    -137.5720      1.00000
      6    -137.5617      1.00000
      7    -136.9709      1.00000
      8    -136.8883      1.00000
      9    -113.3758      1.00000
     10    -107.2722      1.00000
     11    -107.1456      1.00000
     12    -106.5616      1.00000
     13    -106.5606      1.00000
     14    -106.2519      1.00000
     15    -106.1746      1.00000
     16    -106.1551      1.00000
     17    -106.1539      1.00000
     18    -106.1536      1.00000
     19    -106.0522      1.00000
     20    -106.0301      1.00000
     21    -106.0118      1.00000
     22    -105.2258      1.00000
     23    -105.1845      1.00000
     24     -95.3013      1.00000
     25     -95.2928      1.00000
     26     -95.2782      1.00000
     27     -95.2741      1.00000
     28     -95.2554      1.00000
     29     -95.2469      1.00000
     30     -93.8233      1.00000
     31     -93.8212      1.00000
     32     -93.7962      1.00000
     33     -93.7938      1.00000
     34     -93.7884      1.00000
     35     -93.7607      1.00000
     36     -91.8398      1.00000
     37     -91.8312      1.00000
     38     -91.7669      1.00000
     39     -91.7574      1.00000
     40     -91.7569      1.00000
     41     -91.7474      1.00000
     42     -91.1982      1.00000
     43     -91.1853      1.00000
     44     -91.1750      1.00000
     45     -91.1132      1.00000
     46     -91.1020      1.00000
     47     -91.0938      1.00000
     48     -69.3066      1.00000
     49     -69.2761      1.00000
     50     -69.2569      1.00000
     51     -67.0209      1.00000
     52     -67.0019      1.00000
     53     -66.9814      1.00000
     54     -66.8940      1.00000
     55     -66.8676      1.00000
     56     -66.8626      1.00000
     57     -66.3369      1.00000
     58     -66.3368      1.00000
     59     -66.2938      1.00000
     60     -66.2916      1.00000
     61     -66.2406      1.00000
     62     -66.2378      1.00000
     63     -66.0089      1.00000
     64     -65.9943      1.00000
     65     -65.9368      1.00000
     66     -65.9281      1.00000
     67     -65.9143      1.00000
     68     -65.9120      1.00000
     69     -65.9080      1.00000
     70     -65.9062      1.00000
     71     -65.9021      1.00000
     72     -65.8946      1.00000
     73     -65.8903      1.00000
     74     -65.8692      1.00000
     75     -65.8489      1.00000
     76     -65.8394      1.00000
     77     -65.8374      1.00000
     78     -65.8213      1.00000
     79     -65.8005      1.00000
     80     -65.7815      1.00000
     81     -65.7810      1.00000
     82     -65.7769      1.00000
     83     -65.7597      1.00000
     84     -65.7204      1.00000
     85     -65.7149      1.00000
     86     -65.6800      1.00000
     87     -64.9965      1.00000
     88     -64.9579      1.00000
     89     -64.9563      1.00000
     90     -64.9191      1.00000
     91     -64.9087      1.00000
     92     -64.8653      1.00000
     93     -26.2327      1.00000
     94     -25.8778      1.00000
     95     -25.2161      1.00000
     96     -25.0829      1.00000
     97     -24.8796      1.00000
     98     -24.8487      1.00000
     99     -24.8415      1.00000
    100     -24.7974      1.00000
    101     -24.5513      1.00000
    102     -24.4423      1.00000
    103     -24.4191      1.00000
    104     -24.3735      1.00000
    105     -24.2807      1.00000
    106     -24.2531      1.00000
    107     -24.2218      1.00000
    108     -23.9026      1.00000
    109     -23.7852      1.00000
    110     -23.4515      1.00000
    111     -23.1790      1.00000
    112     -23.1430      1.00000
    113     -23.1256      1.00000
    114     -23.1079      1.00000
    115     -22.9871      1.00000
    116     -22.9546      1.00000
    117     -22.9367      1.00000
    118     -22.9211      1.00000
    119     -22.4271      1.00000
    120     -22.4150      1.00000
    121     -22.3487      1.00000
    122     -22.3204      1.00000
    123     -22.2877      1.00000
    124     -22.2821      1.00000
    125     -22.2436      1.00000
    126     -22.2182      1.00000
    127     -22.2009      1.00000
    128     -22.1930      1.00000
    129     -22.1787      1.00000
    130     -22.1489      1.00000
    131     -22.1208      1.00000
    132     -22.0842      1.00000
    133     -22.0640      1.00000
    134     -22.0503      1.00000
    135     -22.0372      1.00000
    136     -22.0264      1.00000
    137     -21.9562      1.00000
    138     -21.9347      1.00000
    139     -21.8264      1.00000
    140     -21.7840      1.00000
    141     -21.7700      1.00000
    142     -21.7276      1.00000
    143     -21.7031      1.00000
    144     -21.6646      1.00000
    145     -21.6505      1.00000
    146     -21.6287      1.00000
    147     -21.6145      1.00000
    148     -21.5907      1.00000
    149     -21.4724      1.00000
    150     -21.4417      1.00000
    151     -20.5735      1.00000
    152     -20.4960      1.00000
    153     -20.4430      1.00000
    154     -20.4052      1.00000
    155     -19.8387      1.00000
    156     -19.8136      1.00000
    157     -19.5878      1.00000
    158     -19.5409      1.00000
    159     -19.4313      1.00000
    160     -19.3700      1.00000
    161     -19.3506      1.00000
    162     -19.2970      1.00000
    163     -19.2286      1.00000
    164     -19.1555      1.00000
    165     -14.7607      1.00000
    166     -13.8701      1.00000
    167     -13.5572      1.00000
    168     -13.1595      1.00000
    169     -13.0414      1.00000
    170     -12.8381      1.00000
    171     -12.5957      1.00000
    172     -12.5622      1.00000
    173     -12.1523      1.00000
    174     -11.9648      1.00000
    175     -11.9396      1.00000
    176     -11.7908      1.00000
    177     -11.7509      1.00000
    178     -11.6416      1.00000
    179     -11.5566      1.00000
    180     -11.3671      1.00000
    181     -11.1054      1.00000
    182     -10.8751      1.00000
    183     -10.6038      1.00000
    184     -10.4494      1.00000
    185     -10.4408      1.00000
    186     -10.3676      1.00000
    187     -10.2459      1.00000
    188     -10.0769      1.00000
    189     -10.0636      1.00000
    190      -9.9781      1.00000
    191      -9.8626      1.00000
    192      -9.7651      1.00000
    193      -9.7106      1.00000
    194      -9.6693      1.00000
    195      -9.6169      1.00000
    196      -9.6032      1.00000
    197      -9.5512      1.00000
    198      -9.5298      1.00000
    199      -9.3908      1.00000
    200      -9.3413      1.00000
    201      -9.3064      1.00000
    202      -9.2929      1.00000
    203      -9.1951      1.00000
    204      -9.1515      1.00000
    205      -9.0844      1.00000
    206      -8.9989      1.00000
    207      -8.9118      1.00000
    208      -8.8859      1.00000
    209      -8.8704      1.00000
    210      -8.8403      1.00000
    211      -8.7519      1.00000
    212      -8.6966      1.00000
    213      -8.6818      1.00000
    214      -8.6014      1.00000
    215      -8.5552      1.00000
    216      -8.5438      1.00000
    217      -8.4833      1.00000
    218      -8.4252      1.00000
    219      -8.3622      1.00000
    220      -8.3357      1.00000
    221      -8.3035      1.00000
    222      -8.2407      1.00000
    223      -8.1269      1.00000
    224      -8.0412      1.00000
    225      -7.9598      1.00000
    226      -7.9148      1.00000
    227      -7.8595      1.00000
    228      -7.5020      1.00000
    229      -7.4873      1.00000
    230      -7.4602      1.00000
    231      -7.4501      1.00000
    232      -7.2122      1.00000
    233      -7.1581      1.00000
    234      -7.1099      1.00000
    235      -7.0902      1.00000
    236      -7.0196      1.00000
    237      -7.0131      1.00000
    238      -6.9407      1.00000
    239      -6.9031      1.00000
    240      -6.8541      1.00000
    241      -6.8396      1.00000
    242      -6.7001      1.00000
    243      -6.6592      1.00000
    244      -6.6415      1.00000
    245      -6.6185      1.00000
    246      -6.5473      1.00000
    247      -6.5247      1.00000
    248      -6.4739      1.00000
    249      -6.4131      1.00000
    250      -6.3444      1.00000
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    252      -6.3137      1.00000
    253      -6.2925      1.00000
    254      -6.2753      1.00000
    255      -6.2094      1.00000
    256      -6.1885      1.00000
    257      -6.1690      1.00000
    258      -6.1174      1.00000
    259      -6.1038      1.00000
    260      -6.0898      1.00000
    261      -6.0669      1.00000
    262      -6.0349      1.00000
    263      -6.0286      1.00000
    264      -6.0067      1.00000
    265      -5.9887      1.00000
    266      -5.9351      1.00000
    267      -5.9157      1.00000
    268      -5.9071      1.00000
    269      -5.8885      1.00000
    270      -5.8555      1.00000
    271      -5.8145      1.00000
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    274      -5.7006      1.00000
    275      -5.6856      1.00000
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    280      -5.6240      1.00000
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    300      -5.1400      1.00000
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    428       6.8372      0.00000
    429       6.8861      0.00000
    430       6.9007      0.00000
    431       6.9356      0.00000
    432       6.9878      0.00000
    433       7.0274      0.00000
    434       7.0425      0.00000
    435       7.0703      0.00000
    436       7.1014      0.00000
    437       7.1177      0.00000
    438       7.1300      0.00000
    439       7.1523      0.00000
    440       7.1774      0.00000
    441       7.2460      0.00000
    442       7.2624      0.00000
    443       7.2740      0.00000
    444       7.2873      0.00000
    445       7.3309      0.00000
    446       7.3508      0.00000
    447       7.4019      0.00000
    448       7.4087      0.00000
    449       7.4283      0.00000
    450       7.4326      0.00000
    451       7.4393      0.00000
    452       7.4717      0.00000
    453       7.4975      0.00000
    454       7.5454      0.00000
    455       7.5647      0.00000
    456       7.6089      0.00000
    457       7.6608      0.00000
    458       7.6692      0.00000
    459       7.7028      0.00000
    460       7.7176      0.00000
    461       7.7321      0.00000
    462       7.7661      0.00000
    463       7.7871      0.00000
    464       7.8182      0.00000
    465       7.8308      0.00000
    466       7.8630      0.00000
    467       7.9124      0.00000
    468       7.9180      0.00000
    469       7.9440      0.00000
    470       7.9712      0.00000
    471       8.0045      0.00000
    472       8.0143      0.00000
    473       8.0480      0.00000
    474       8.0661      0.00000
    475       8.0955      0.00000
    476       8.1134      0.00000
    477       8.1294      0.00000
    478       8.1769      0.00000
    479       8.2052      0.00000
    480       8.2551      0.00000
    481       8.2826      0.00000
    482       8.3115      0.00000
    483       8.3561      0.00000
    484       8.3962      0.00000
    485       8.4300      0.00000
    486       8.4392      0.00000
    487       8.4554      0.00000
    488       8.4893      0.00000
    489       8.5173      0.00000
    490       8.5410      0.00000
    491       8.5721      0.00000
    492       8.6158      0.00000
    493       8.6523      0.00000
    494       8.6645      0.00000
    495       8.6709      0.00000
    496       8.7482      0.00000
    497       8.7524      0.00000
    498       8.7701      0.00000
    499       8.8124      0.00000
    500       8.8758      0.00000
    501       8.9108      0.00000
    502       8.9450      0.00000
    503       8.9679      0.00000
    504       8.9854      0.00000
    505       9.0171      0.00000
    506       9.0632      0.00000
    507       9.0984      0.00000
    508       9.1410      0.00000
    509       9.1632      0.00000
    510       9.1934      0.00000
    511       9.2440      0.00000
    512       9.2988      0.00000
    513       9.3112      0.00000
    514       9.3251      0.00000
    515       9.3830      0.00000
    516       9.4165      0.00000
    517       9.4536      0.00000
    518       9.4801      0.00000
    519       9.4921      0.00000
    520       9.5380      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.020  15.934 -16.244   0.006   0.048  -0.010   0.006   0.043
 15.934   3.731  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.244  -6.566  15.473   0.000   0.016  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.847   0.001   0.023 -63.521   0.001
  0.048  -0.012   0.016   0.001 -72.839  -0.041   0.001 -63.513
 -0.010   0.005  -0.007   0.023  -0.041 -72.870   0.019  -0.035
  0.006  -0.000  -0.001 -63.521   0.001   0.019 -55.442   0.001
  0.043  -0.011   0.007   0.001 -63.513  -0.035   0.001 -55.436
 -0.009   0.005  -0.001   0.019  -0.035 -63.540   0.016  -0.029
  0.003  -0.002  -0.003   8.849  -0.001   0.012   5.241   0.002
  0.050   0.007  -0.038  -0.001   8.853  -0.023   0.002   5.240
 -0.025  -0.008   0.032   0.012  -0.023   8.837   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.045   0.007  -0.002   0.038   0.007
  0.013  -0.002   0.013  -0.002   0.051   0.008  -0.002   0.044
 -0.046   0.009  -0.042  -0.002  -0.012   0.045  -0.003  -0.009
 -0.012   0.003   0.002  -0.004   0.000  -0.014  -0.003  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.001   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.000  -0.005  -0.037  -0.001
 -0.007   0.004  -0.016   0.005  -0.039  -0.003   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.021  -0.043  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.035  -0.007   0.011   0.031  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.024
 -0.015   0.023  -0.019   0.011  -0.030   0.041   0.011  -0.029
 -0.014  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.010   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.978  15.918 -16.263   0.009   0.038  -0.003   0.008   0.032
 15.918   3.758  -6.482  -0.003  -0.006   0.001  -0.002  -0.004
-16.263  -6.482  15.935   0.006  -0.014   0.014   0.004  -0.009
  0.009  -0.003   0.006 -72.827   0.008   0.000 -63.510   0.004
  0.038  -0.006  -0.014   0.008 -72.832   0.002   0.004 -63.509
 -0.003   0.001   0.014   0.000   0.002 -72.836   0.004  -0.005
  0.008  -0.002   0.004 -63.510   0.004   0.004 -55.434   0.001
  0.032  -0.004  -0.009   0.004 -63.509  -0.005   0.001 -55.429
 -0.002   0.001   0.010   0.004  -0.005 -63.516   0.006  -0.010
  0.011   0.003  -0.006   8.832   0.037  -0.036   5.240   0.039
  0.015  -0.006   0.026   0.037   8.777   0.072   0.039   5.180
 -0.000   0.001  -0.011  -0.036   0.072   8.805  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.011  -0.013  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.036   0.010
  0.001   0.013  -0.014  -0.000   0.052   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.005   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.001  -0.001  -0.012   0.000  -0.001
  0.026  -0.008  -0.036   0.008   0.002  -0.008   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.008   0.002  -0.024  -0.007
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.029
 -0.054   0.017   0.070   0.002   0.005  -0.025   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.036  -0.017   0.009  -0.006  -0.006  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.009  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.001   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.019   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.033   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.016  -0.007  -0.014   0.020
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.052  -0.030  -0.006   0.059
  0.001  -0.001   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.001   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.057  -0.001  -0.028  -0.138   0.089   0.031   0.147  -0.095  -0.000  -0.005   0.003  -0.090   0.084  -0.062   0.175
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.059  -0.083   0.082  -0.084   0.088  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.223  -0.181   0.088  -0.259   0.193  -0.002   0.008  -0.005  -0.053   0.038   0.041   0.080
 -0.000   0.089  -0.001   0.082  -0.181   2.142  -0.087   0.193  -0.173   0.002  -0.005   0.006   0.029  -0.056   0.039  -0.030
 -0.000   0.031   0.000  -0.084   0.088  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.088  -0.259   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.095   0.001  -0.087   0.193  -0.173   0.092  -0.206   0.211  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.006  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.090   0.000  -0.001  -0.053   0.029   0.001   0.058  -0.032  -0.000  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.038  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.996   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.175  -0.000  -0.058   0.080  -0.030   0.063  -0.087   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.008   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.814  -0.001   0.036  -0.276   0.190  -0.040   0.300  -0.207   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.036  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.190  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.031   0.062  -0.005   0.016
  0.000   0.300  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.207   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.062  -0.001   0.002  -0.002  -0.023   0.020   0.004   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.031   0.023  -0.023   0.001  -0.001   0.001   0.003  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.004   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.004   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2668: real time      0.2674
    STRESS:  cpu time      2.8915: real time      2.8984
    FORCOR:  cpu time      0.4203: real time      0.4212
    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   979.63559   979.63559   979.63559
  Ewald    -820.30214  -431.82107 -3663.15247  -139.90342 -1287.94347  -758.31420
  Hartree 22226.23120 22666.55505 19728.76976  -147.39644 -1101.88455  -656.93828
  E(xc)   -4580.51346 -4579.93637 -4579.46646    -0.13674     0.02376    -0.22959
  Local  -36770.76753-37612.55823-31435.21058   288.30615  2388.39371  1409.61974
  n-local   434.70619   421.89627   416.76470    -0.79045    -1.23672     2.89516
  augment  3756.10615  3758.78999  3758.13837    -0.64649     0.16796     0.25776
  Kinetic 14772.91556 14795.25331 14793.01606     0.43426     2.53157     2.69539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.98844    -2.18545    -1.50503    -0.13314     0.05227    -0.01402
  in kB      -1.36344    -1.49852    -1.03197    -0.09129     0.03584    -0.00961
  external pressure =       -1.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2336.62
      direct lattice vectors                 reciprocal lattice vectors
    13.608283364  0.019910178  0.059180864     0.073423013  0.042035357  0.000032195
    -6.786729650 11.854448741 -0.119520144    -0.000126377  0.084291238  0.000701549
     0.062565642 -0.120368570 14.473571691    -0.000301262  0.000524184  0.069097108

  length of vectors
    13.608426614 13.660232039 14.474207424     0.084604439  0.084294252  0.069099753


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.870E+02 -.128E+04   -.143E+03 -.863E+02 0.129E+04   0.439E+01 -.687E+00 -.757E+01
   0.285E+03 -.104E+03 0.192E+03   -.278E+03 0.104E+03 -.189E+03   -.781E+01 0.347E+00 -.226E+01
   -.313E+03 0.965E+02 -.221E+03   0.305E+03 -.961E+02 0.218E+03   0.775E+01 -.427E+00 0.275E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.114E+01 -.196E+01 -.199E+01
   0.313E+03 0.203E+03 -.111E+03   -.312E+03 -.205E+03 0.109E+03   -.103E+01 0.191E+01 0.201E+01
   -.374E+02 -.247E+03 -.269E+03   0.365E+02 0.247E+03 0.270E+03   0.944E+00 -.610E+00 -.467E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.196E+03   0.702E+01 -.176E+01 0.473E+00
   0.322E+02 0.311E+03 0.293E+03   -.315E+02 -.312E+03 -.294E+03   -.652E+00 0.782E+00 0.409E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.681E+01 0.189E+01 -.435E+00
   -.210E+03 -.924E+02 0.132E+03   0.214E+03 0.946E+02 -.138E+03   -.311E+01 -.220E+01 0.577E+01
   -.630E+02 0.257E+03 0.252E+03   0.605E+02 -.258E+03 -.244E+03   0.252E+01 0.541E+00 -.758E+01
   0.766E+02 -.269E+03 -.275E+03   -.738E+02 0.269E+03 0.267E+03   -.281E+01 -.779E+00 0.778E+01
   0.214E+03 0.103E+03 -.147E+03   -.217E+03 -.106E+03 0.153E+03   0.300E+01 0.228E+01 -.586E+01
   -.712E+02 0.214E+03 0.200E+03   0.681E+02 -.213E+03 -.199E+03   0.306E+01 -.152E+01 -.114E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.699E+01 0.555E+01 -.144E+01
   0.535E+02 0.351E+03 0.162E+03   -.456E+02 -.351E+03 -.167E+03   -.785E+01 0.573E+00 0.462E+01
   -.184E+03 0.295E+02 -.120E+03   0.187E+03 -.361E+02 0.128E+03   -.327E+01 0.666E+01 -.741E+01
   -.323E+03 0.265E+03 -.115E+03   0.323E+03 -.268E+03 0.104E+03   0.520E-01 0.276E+01 0.112E+02
   0.300E+03 -.679E+02 0.230E+03   -.300E+03 0.695E+02 -.219E+03   -.264E+00 -.159E+01 -.110E+02
   0.217E+03 -.525E+02 0.135E+03   -.221E+03 0.592E+02 -.143E+03   0.382E+01 -.675E+01 0.714E+01
   -.402E+02 -.295E+03 -.156E+03   0.320E+02 0.296E+03 0.160E+03   0.822E+01 -.384E+00 -.459E+01
   0.202E+03 0.173E+03 -.219E+03   -.194E+03 -.167E+03 0.218E+03   -.710E+01 -.566E+01 0.171E+01
   -.840E+02 -.421E+03 -.513E+02   0.869E+02 0.422E+03 0.504E+02   -.292E+01 -.117E+01 0.925E+00
   0.105E+03 0.310E+02 -.674E+02   -.104E+03 -.273E+02 0.668E+02   -.743E+00 -.383E+01 0.728E+00
   0.139E+03 0.105E+03 -.650E+02   -.136E+03 -.110E+03 0.628E+02   -.258E+01 0.527E+01 0.228E+01
   -.209E+02 -.178E+03 -.323E+02   0.246E+02 0.179E+03 0.281E+02   -.394E+01 -.753E+00 0.431E+01
   0.863E+02 -.950E+02 0.980E+02   -.862E+02 0.956E+02 -.961E+02   -.146E+00 -.577E+00 -.197E+01
   0.104E+03 -.745E+02 0.789E+02   -.104E+03 0.734E+02 -.852E+02   -.186E+00 0.114E+01 0.645E+01
   -.818E+02 0.684E+02 -.717E+02   0.816E+02 -.673E+02 0.781E+02   0.108E+00 -.117E+01 -.662E+01
   -.209E+03 0.704E+02 -.149E+02   0.210E+03 -.716E+02 0.128E+02   -.100E+01 0.121E+01 0.219E+01
   -.571E+02 0.725E+02 -.128E+03   0.600E+02 -.690E+02 0.126E+03   -.305E+01 -.372E+01 0.246E+01
   0.770E+02 0.120E+03 0.746E+02   -.810E+02 -.121E+03 -.706E+02   0.416E+01 0.763E+00 -.415E+01
   -.956E+02 -.241E+02 0.102E+03   0.928E+02 0.290E+02 -.996E+02   0.298E+01 -.508E+01 -.232E+01
   -.998E+01 0.136E+03 0.996E+02   0.939E+01 -.133E+03 -.103E+03   0.609E+00 -.314E+01 0.327E+01
   -.132E+03 -.521E+02 0.731E+02   0.131E+03 0.484E+02 -.725E+02   0.890E+00 0.386E+01 -.660E+00
   0.534E+02 -.648E+02 0.119E+03   -.562E+02 0.612E+02 -.116E+03   0.293E+01 0.375E+01 -.234E+01
   0.295E+01 -.144E+03 -.111E+03   -.229E+01 0.141E+03 0.114E+03   -.667E+00 0.318E+01 -.306E+01
   -.181E+03 0.270E+02 -.215E+03   0.195E+03 -.611E+02 0.221E+03   -.139E+02 0.342E+02 -.597E+01
   -.208E+03 0.228E+03 -.143E+03   0.226E+03 -.244E+03 0.142E+03   -.183E+02 0.161E+02 0.989E+00
   0.734E+02 -.153E+03 -.233E+03   -.522E+02 0.167E+03 0.251E+03   -.212E+02 -.147E+02 -.181E+02
   -.108E+03 -.158E+03 0.261E+03   0.133E+03 0.152E+03 -.276E+03   -.253E+02 0.530E+01 0.151E+02
   0.236E+03 0.585E+02 0.291E+03   -.241E+03 -.465E+02 -.316E+03   0.511E+01 -.121E+02 0.250E+02
   0.631E+02 0.174E+02 -.196E+03   -.373E+02 -.493E+01 0.213E+03   -.259E+02 -.125E+02 -.172E+02
   -.150E+03 -.120E+03 0.279E+03   0.178E+03 0.108E+03 -.291E+03   -.282E+02 0.118E+02 0.120E+02
   0.316E+02 -.469E+02 -.151E+03   -.400E+02 0.510E+02 0.155E+03   0.851E+01 -.416E+01 -.353E+01
   0.176E+03 -.295E+02 0.208E+03   -.190E+03 0.635E+02 -.214E+03   0.138E+02 -.342E+02 0.626E+01
   0.190E+03 -.211E+03 0.154E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.154E+02 -.244E+01
   -.100E+03 -.122E+03 -.222E+03   0.105E+03 0.110E+03 0.247E+03   -.488E+01 0.120E+02 -.252E+02
   -.481E+02 -.992E+02 0.271E+03   0.687E+02 0.822E+02 -.293E+03   -.207E+02 0.170E+02 0.215E+02
   0.640E+02 0.110E+03 -.265E+03   -.848E+02 -.936E+02 0.287E+03   0.210E+02 -.165E+02 -.218E+02
   -.157E+02 0.155E+03 0.293E+03   -.105E+02 -.167E+03 -.311E+03   0.263E+02 0.118E+02 0.183E+02
   -.102E+03 0.118E+02 -.422E+02   0.788E+02 -.593E+01 0.539E+02   0.231E+02 -.583E+01 -.117E+02
   -.361E+02 0.479E+02 0.141E+03   0.446E+02 -.526E+02 -.145E+03   -.860E+01 0.474E+01 0.331E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.109E+03 0.300E+03   0.279E+02 -.118E+02 -.121E+02
   -.777E+02 0.131E+03 0.233E+03   0.563E+02 -.145E+03 -.250E+03   0.215E+02 0.140E+02 0.171E+02
   -.167E+03 -.207E+03 0.333E+02   0.154E+03 0.226E+03 -.200E+02   0.127E+02 -.187E+02 -.133E+02
   -.838E+02 -.123E+03 -.194E+03   0.822E+02 0.124E+03 0.206E+03   0.158E+01 -.974E+00 -.128E+02
   0.368E+03 -.777E+02 0.154E+03   -.395E+03 0.636E+02 -.157E+03   0.278E+02 0.141E+02 0.249E+01
   -.191E+03 0.301E+03 0.404E+02   0.214E+03 -.310E+03 -.264E+02   -.233E+02 0.982E+01 -.141E+02
   -.313E+03 -.332E+03 0.805E+02   0.323E+03 0.362E+03 -.742E+02   -.959E+01 -.300E+02 -.631E+01
   0.395E+03 0.146E+02 0.340E+02   -.422E+03 -.337E+02 -.217E+02   0.269E+02 0.192E+02 -.124E+02
   -.227E+03 0.252E+03 0.154E+03   0.264E+03 -.261E+03 -.157E+03   -.374E+02 0.865E+01 0.308E+01
   0.456E+03 0.417E+02 -.123E+03   -.479E+03 -.451E+02 0.132E+03   0.224E+02 0.340E+01 -.867E+01
   -.357E+01 0.354E+03 -.152E+03   0.201E+02 -.369E+03 0.179E+03   -.166E+02 0.146E+02 -.264E+02
   0.675E+02 -.370E+03 0.319E+01   -.904E+02 0.380E+03 -.157E+02   0.230E+02 -.106E+02 0.126E+02
   -.427E+03 -.421E+02 0.120E+03   0.449E+03 0.451E+02 -.129E+03   -.218E+02 -.302E+01 0.903E+01
   0.246E+03 -.274E+03 -.160E+03   -.283E+03 0.283E+03 0.163E+03   0.372E+02 -.907E+01 -.273E+01
   -.393E+01 -.329E+03 0.143E+03   -.124E+02 0.344E+03 -.170E+03   0.164E+02 -.147E+02 0.267E+02
   -.398E+03 0.648E+02 -.171E+03   0.426E+03 -.502E+02 0.174E+03   -.276E+02 -.146E+02 -.276E+01
   -.388E+03 0.695E+02 -.213E+02   0.416E+03 -.499E+02 0.109E+02   -.278E+02 -.197E+02 0.104E+02
   0.379E+03 0.294E+03 -.563E+02   -.388E+03 -.323E+03 0.505E+02   0.921E+01 0.299E+02 0.588E+01
   0.147E+03 0.197E+03 -.460E+02   -.134E+03 -.217E+03 0.329E+02   -.129E+02 0.193E+02 0.132E+02
   0.826E+02 0.137E+03 0.187E+03   -.807E+02 -.138E+03 -.200E+03   -.189E+01 0.828E+00 0.129E+02
   0.844E+02 -.325E+03 -.255E+03   -.639E+02 0.347E+03 0.267E+03   -.205E+02 -.216E+02 -.124E+02
   -.837E+02 -.292E+03 -.400E+03   0.889E+02 0.305E+03 0.421E+03   -.523E+01 -.136E+02 -.207E+02
   0.195E+03 0.153E+03 -.298E+03   -.221E+03 -.139E+03 0.318E+03   0.262E+02 -.133E+02 -.203E+02
   -.138E+02 0.170E+03 0.328E+03   -.109E+02 -.177E+03 -.353E+03   0.248E+02 0.663E+01 0.245E+02
   0.526E+00 -.204E+03 0.392E+03   0.239E+01 0.201E+03 -.422E+03   -.292E+01 0.241E+01 0.302E+02
   0.113E+03 0.261E+03 -.336E+03   -.117E+03 -.258E+03 0.366E+03   0.351E+01 -.273E+01 -.298E+02
   -.864E+02 0.309E+03 0.236E+03   0.659E+02 -.331E+03 -.248E+03   0.206E+02 0.215E+02 0.121E+02
   0.183E+03 -.415E+02 -.395E+03   -.188E+03 0.509E+02 0.415E+03   0.548E+01 -.939E+01 -.200E+02
   -.180E+03 0.450E+02 0.380E+03   0.185E+03 -.543E+02 -.400E+03   -.578E+01 0.932E+01 0.195E+02
   -.220E+03 -.170E+03 0.310E+03   0.245E+03 0.157E+03 -.332E+03   -.251E+02 0.136E+02 0.220E+02
   0.411E+02 -.315E+03 -.239E+03   -.162E+02 0.323E+03 0.262E+03   -.249E+02 -.756E+01 -.230E+02
   0.918E+02 0.319E+03 0.400E+03   -.973E+02 -.332E+03 -.421E+03   0.552E+01 0.131E+02 0.208E+02
   0.232E+03 -.525E+02 0.300E+03   -.230E+03 0.772E+02 -.319E+03   -.158E+01 -.248E+02 0.181E+02
   -.149E+03 0.126E+02 -.292E+03   0.144E+03 -.351E+02 0.313E+03   0.579E+01 0.226E+02 -.204E+02
   0.170E+03 -.193E+02 0.300E+03   -.163E+03 0.414E+02 -.320E+03   -.662E+01 -.223E+02 0.208E+02
   0.120E+03 0.117E+03 0.354E+03   -.112E+03 -.111E+03 -.376E+03   -.820E+01 -.639E+01 0.219E+02
   -.131E+03 -.113E+03 -.368E+03   0.122E+03 0.107E+03 0.390E+03   0.853E+01 0.604E+01 -.219E+02
   -.361E+03 0.139E+03 -.181E+03   0.360E+03 -.165E+03 0.197E+03   0.104E+01 0.261E+02 -.156E+02
   0.302E+03 -.339E+03 -.140E+03   -.326E+03 0.360E+03 0.131E+03   0.238E+02 -.218E+02 0.845E+01
   0.178E+03 -.384E+03 0.485E+02   -.184E+03 0.404E+03 -.515E+02   0.611E+01 -.195E+02 0.297E+01
   0.935E+02 0.270E+03 -.478E+02   -.969E+02 -.285E+03 0.266E+02   0.337E+01 0.158E+02 0.212E+02
   -.221E+03 -.263E+02 -.183E+03   0.228E+03 0.264E+02 0.179E+03   -.708E+01 -.115E+00 0.403E+01
   0.195E+03 0.233E+03 -.631E+02   -.206E+03 -.236E+03 0.384E+02   0.113E+02 0.377E+01 0.248E+02
   0.322E+03 0.334E+03 0.937E+02   -.339E+03 -.348E+03 -.103E+03   0.168E+02 0.137E+02 0.936E+01
   -.325E+03 0.337E+02 -.962E+02   0.348E+03 -.341E+02 0.733E+02   -.233E+02 0.391E+00 0.230E+02
   -.422E+03 -.610E+02 0.149E+01   0.444E+03 0.696E+02 -.264E+02   -.215E+02 -.868E+01 0.249E+02
   0.127E+03 -.262E+03 -.109E+02   -.136E+03 0.271E+03 -.165E+02   0.935E+01 -.860E+01 0.276E+02
   0.352E+03 -.163E+01 0.442E+02   -.374E+03 -.351E+01 -.199E+02   0.221E+02 0.515E+01 -.244E+02
   -.727E+02 0.223E+03 0.393E+02   0.805E+02 -.231E+03 -.116E+02   -.785E+01 0.796E+01 -.280E+02
   0.273E+03 0.133E+02 0.209E+03   -.280E+03 -.132E+02 -.205E+03   0.722E+01 -.918E-01 -.405E+01
   0.326E+03 -.257E+02 0.825E+02   -.350E+03 0.261E+02 -.598E+02   0.236E+02 -.377E+00 -.227E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.351E+03 -.116E+03   -.237E+02 0.214E+02 -.807E+01
   -.171E+03 0.459E+03 -.208E+02   0.177E+03 -.480E+03 0.238E+02   -.589E+01 0.205E+02 -.301E+01
   -.166E+03 -.168E+03 0.885E+02   0.176E+03 0.170E+03 -.635E+02   -.108E+02 -.250E+01 -.251E+02
   -.311E+03 -.341E+03 -.106E+03   0.327E+03 0.355E+03 0.115E+03   -.166E+02 -.140E+02 -.942E+01
   -.165E+03 -.302E+03 0.826E+02   0.170E+03 0.316E+03 -.613E+02   -.552E+01 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.327E+01 0.419E+01 0.247E+01   0.108E-11 -.341E-12 0.362E-12   0.345E+01 -.441E+01 -.225E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46375      3.98426      8.28932        -0.033514      0.027095     -0.011548
     -1.28140      2.62450     12.88169         0.033030     -0.009303     -0.030348
      8.16333      9.12965      1.52436        -0.081120      0.024742      0.015871
      3.01247      7.85224      7.92569        -0.001936     -0.004633      0.017904
      3.85157      3.93115      6.45863         0.095975     -0.026629      0.010023
     -1.23457     10.43529     11.26929         0.032139     -0.003915      0.039273
      4.94167      9.08511      1.39790        -0.024920      0.014067      0.037762
      8.12004      1.28872      3.14667         0.015478      0.013741     -0.026346
      1.93871      2.66885     13.00248         0.026502     -0.031535     -0.040753
     -3.66737     11.63985     13.02897         0.008774     -0.010033     -0.002469
      5.39278      8.94846     12.82164        -0.002497      0.004728     -0.004569
      1.48093      2.80775      1.57862        -0.002504     -0.028138     -0.013341
     10.55292      0.10503      1.36722         0.012039     -0.001742     -0.009168
     -1.49880      5.22112      8.00415        -0.030170      0.003857     -0.023227
      9.62174      3.91888      3.23808        -0.004612     -0.007604      0.008963
      5.10298      1.13514      3.32053        -0.005496     -0.004922     -0.001359
      1.71039      5.13237     11.19494        -0.004932      0.000073      0.015676
      8.39376      1.09376      6.23522        -0.001175     -0.003412     -0.023121
     -1.53505     10.64266      8.16352         0.008653     -0.004458      0.022690
      5.16968      6.63053      3.19698         0.019106      0.000585     -0.008433
      1.77684     10.62047     11.08921        -0.009016     -0.003711      0.014278
     -2.74996      7.82895     11.15595         0.020959      0.001695      0.003429
      8.37422      6.53453      6.40614        -0.009884     -0.014585     -0.003057
     -1.41269      5.07535     11.17213         0.051032      0.038363      0.016231
      5.30359      1.30824      6.54155         0.052102     -0.034829     -0.006636
      5.27859      6.62152      6.43591        -0.043365      0.010012     -0.065360
     -3.04136      7.90166      8.06788         0.002944      0.029169     -0.023473
      3.65458      3.88895      3.29575         0.018902      0.041719     -0.061578
      3.22802      7.87388     11.08925        -0.034125     -0.044359      0.059724
      9.92571      3.84950      6.31974        -0.048059     -0.030781      0.033228
     -4.05681     11.83959      1.70324        -0.003856     -0.004502     -0.010633
      1.57583      5.16691      7.93926         0.055820     -0.004703      0.061007
      1.55245     10.46065      7.86537        -0.011860      0.021845      0.001075
     -5.11534      8.98169     12.99386        -0.009915      0.014927     -0.024205
      8.30543      6.66901      3.22174         0.011836     -0.023680     -0.021655
     10.93545     -0.08320     12.69678         0.007068      0.005039     -0.002670
     11.99265      2.76776      1.40607         0.023679     -0.033366      0.036008
     11.91508      1.26056      1.50961         0.000147      0.048357     -0.006181
     -1.35661      8.80470     11.16079        -0.027662     -0.014805     -0.006696
      0.02004      5.39865     11.56705        -0.072371     -0.014389     -0.010433
     -1.95252      6.86577      7.71157         0.021833     -0.044379      0.002878
      2.12952      6.55231      7.46550         0.001676      0.001962      0.012376
      6.77583      1.53116      6.84460        -0.056957     -0.005986     -0.011837
      5.15860     10.64451     12.38117         0.008559     -0.024189     -0.005665
      6.59681      9.18742      1.54206         0.091538     -0.005444     -0.007028
     -5.03285     10.48834     12.88207         0.001425     -0.027597      0.004567
      8.24977      2.91842      3.28913         0.026157     -0.004392      0.007157
      4.72342      5.24021      6.90989        -0.040737     -0.092645     -0.007134
      4.48830      2.72155      2.84735        -0.032559      0.019234      0.020340
      2.38862      9.03079     11.55374         0.022487     -0.005894     -0.014959
      0.08915     10.25319      7.53735         0.030976     -0.001217      0.007766
      8.78497      4.85161      6.71513        -0.011647      0.040037     -0.012127
      0.28306      2.55295     12.86847        -0.057059      0.002153      0.007441
      1.72250      1.11482      2.02193         0.008035      0.008805      0.005267
      6.86308      6.36830      2.85201         0.007130      0.005420      0.003478
     10.98428      3.50420      2.24950         0.014636     -0.004581     -0.004460
     -2.30610     10.95303     12.32798        -0.007538     -0.012096     -0.003982
     -1.86861      3.76024     11.86207        -0.005024     -0.042359      0.032837
     11.14497      4.11581      7.19145         0.076322      0.041233      0.049978
      4.46117      7.69999      7.19875        -0.027100      0.006748      0.027628
      4.70715      0.15960      7.31252         0.003452      0.028878     -0.018832
      4.67358      7.99845     11.50703         0.000523      0.014581     -0.001795
      4.47790      7.93254      2.40712         0.002864      0.023503     -0.019544
      3.83048      0.02353      2.86965         0.006034      0.006761      0.009860
     -4.28134      7.63620      7.21219         0.012296      0.001066      0.006926
      2.38626      3.81722     11.97856        -0.009950     -0.038995      0.028471
      2.20819      3.77273      2.87594         0.045892      0.007799      0.042083
      3.05139     11.73199     11.52720         0.002292      0.001796     -0.015474
      8.75683      7.99446      2.54594         0.007864     -0.009713      0.002680
      2.16768     11.62096      7.12379        -0.009617     -0.036255      0.023516
      2.40451      4.08803      7.18666        -0.030905      0.032369      0.013495
     -4.10974      8.23394     12.15879        -0.003275      0.001611      0.009788
      9.19302      0.78664      2.08220        -0.021193      0.021785      0.019265
     -0.21398      3.22422      1.67873        -0.036815     -0.006740     -0.008819
      0.24878     10.87396     11.72393        -0.017451     -0.013727     -0.018220
     -2.36299      6.16263     11.60152        -0.011034      0.006351     -0.006917
      0.16501      5.04769      7.44929        -0.013421     -0.007711     -0.010518
      2.30441      9.16057      7.33573         0.011432     -0.025052      0.023844
      4.54797      2.61271      7.04554        -0.069920      0.130784     -0.024727
      7.08767      8.53109     12.73089         0.010210      0.008232      0.010816
      4.33658     10.47997      1.84096         0.004016     -0.019891     -0.012144
      2.55296      1.27407     12.56875        -0.020328      0.050069      0.019531
      9.22921      5.57365      2.75085        -0.003573      0.016339      0.000596
      6.69762      6.74668      6.89556         0.060756      0.004669      0.011737
      6.63149      0.87607      2.68660        -0.004870      0.006683      0.006639
     -2.53354      9.28550      7.71205        -0.018249     -0.036652      0.011040
      2.62579      6.56576     11.52154         0.041742      0.091767     -0.022956
      4.27127      5.18787      2.85721        -0.045809     -0.091807      0.030016
     11.70008      1.24884     12.41630         0.003458      0.028670      0.003030
     -4.82668     10.50964      1.98995         0.003678     -0.006634     -0.004515
      9.42460      2.45445      6.62511         0.016386      0.015302     -0.023198
     11.71663      3.05840     14.39456        -0.010668      0.009429     -0.003636
     -1.52874     11.04657      9.79320        -0.000579     -0.002919     -0.045509
     -1.49926      4.79975      9.67522         0.000288      0.003373     -0.031825
      3.23663      7.86552      9.49978        -0.012949      0.009638     -0.093646
      5.00968      1.19687      5.07176        -0.008568      0.010882      0.021120
      4.71072      8.59182     14.33516        -0.000279      0.002493     -0.030934
     -3.47812     11.81274      0.31413        -0.016212     -0.009562      0.022836
     10.30138      4.07425      4.87015         0.009073      0.024529     -0.075934
      5.05755      6.78713      4.96775         0.015050     -0.011647      0.076006
     -3.43231      7.75747      9.52762        -0.000252     -0.005403      0.014091
      1.77316      5.00517      9.41154        -0.021162      0.009278     -0.127013
      3.63302      3.91150      4.88433         0.000228     -0.008960      0.079706
     10.35181     -0.06140     14.08517         0.004243      0.006331      0.019029
     -4.83858      8.70111      0.01063         0.014282     -0.003922     -0.002168
      8.39586      0.64924      4.61507         0.000050     -0.001883      0.022069
      1.84415     10.54030      9.33650        -0.001509     -0.016327     -0.045582
      2.16195      3.17282      0.06510        -0.000862     -0.003412      0.016211
      8.43551      6.90651      4.72176         0.007989     -0.012546      0.029106
 -----------------------------------------------------------------------------------
    total drift:                                0.188145     -0.227220      0.221008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65910485 eV

  energy  without entropy=    -1006.65910485  energy(sigma->0) =    -1006.65910485
 
 d Force =-0.6951179E-03[-0.228E-02, 0.887E-03]  d Energy =-0.5976750E-03-0.974E-04
 d Force = 0.4993276E+01[ 0.498E+01, 0.500E+01]  d Ewald  = 0.4329249E+01 0.664E+00


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


    POTLOK:  cpu time      2.2694: real time      2.2749


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


 stress matrix after NEB project (eV)
     -1.98844     -0.13477     -0.01402
     -0.13314     -2.18545      0.05440
     -0.01395      0.05227     -1.50503
  FORCES: max atom, RMS     0.150348    0.050198
  FORCE total and by dimension    0.524083    0.130784
  Stress total and by dimension    3.322227    2.185450
 Conjugate gradient step on ions:
 trial-energy change:    0.000598  1 .order    0.001090   -0.001158    0.003339
  (g-gl).g = 0.160E-02      g.g   = 0.140E-02  gl.gl    = 0.229E-01
 g(Force)  = 0.108E-02   g(Stress)= 0.318E-03 ortho     =-0.201E-03
 gamma     =   0.06976
 trial     =   0.83626
 opt step  =   0.34903  (harmonic =   0.21540) maximal distance =0.00052485
 next E    = -1006.659980   (d E  =  -0.00028)


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46110.97 KBytes
  max/ min on nodes  :       1728.16       1040.47

    ORTHCH:  cpu time      0.1696: real time      0.1700
    POTLOK:  cpu time      2.3474: real time      2.3530
    EDDIAG:  cpu time      0.4865: real time      0.4877
     LOOP+:  cpu time    130.9572: real time    131.2815


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    TRIAL :  cpu time      2.8826: real time      2.8896
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8901: real time      2.8971

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.4860722E-03  (-0.1456179E-01)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2681850 magnetization      -0.0130925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64631.20051079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10537025
  PAW double counting   =     84560.13960471   -91993.37024402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.13974063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65958315 eV

  energy without entropy =    -1006.65958315  energy(sigma->0) =    -1006.65958315


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




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


    TRIAL :  cpu time      3.2907: real time      3.2985
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2922: real time      3.3001

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.6067875E-03  (-0.6067884E-03)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2681850 magnetization      -0.0130925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64631.20051079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10537025
  PAW double counting   =     84560.13960471   -91993.37024402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.14034742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66018994 eV

  energy without entropy =    -1006.66018994  energy(sigma->0) =    -1006.66018994


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




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


    TRIAL :  cpu time      3.3297: real time      3.3376
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3312: real time      3.3393

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.4761531E-04  (-0.4761524E-04)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2681850 magnetization      -0.0130925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64631.20051079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10537025
  PAW double counting   =     84560.13960471   -91993.37024402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.14039503
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66023755 eV

  energy without entropy =    -1006.66023755  energy(sigma->0) =    -1006.66023755


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




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


    TRIAL :  cpu time      2.2958: real time      2.3013
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2970: real time      2.3028

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.2379238E-05  (-0.2378433E-05)
 number of electron     770.9999964 magnetization       1.0000000
 augmentation part      164.2681850 magnetization      -0.0130925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64631.20051079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10537025
  PAW double counting   =     84560.13960471   -91993.37024402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.14039741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66023993 eV

  energy without entropy =    -1006.66023993  energy(sigma->0) =    -1006.66023993


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9432: real time      1.9480
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      2.0947: real time      2.1003

 eigenvalue-minimisations  :  1550
 total energy-change (2. order) :-0.3289606E-06  (-0.3284198E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.2992554 magnetization      -0.0125363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64631.20051079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10537025
  PAW double counting   =     84560.13960471   -91993.37024402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.14039774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66024026 eV

  energy without entropy =    -1006.66024026  energy(sigma->0) =    -1006.66024026


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.7582: real time      1.7624
    TRIAL :  cpu time      1.8226: real time      1.8272
    CORREC:  cpu time      3.1233: real time      3.1309
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.3142: real time      7.3322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8653866E-03  (-0.6610997E-04)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3006294 magnetization      -0.0125011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64622.44362942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61680251
  PAW double counting   =     84578.61671189   -92013.00290313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21805.25229406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65937487 eV

  energy without entropy =    -1006.65937487  energy(sigma->0) =    -1006.65937487


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5104: real time      0.5116
    SETDIJ:  cpu time      2.0432: real time      2.0480
    TRIAL :  cpu time      1.8675: real time      1.8722
    CORREC:  cpu time     12.7303: real time     12.7615
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time     17.3037: real time     17.3462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6024339E-04  (-0.2068126E-03)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.2826315 magnetization      -0.0127607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64622.98713665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64220580
  PAW double counting   =     84578.82007094   -92013.36095211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21804.57956043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65943512 eV

  energy without entropy =    -1006.65943512  energy(sigma->0) =    -1006.65943512


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5142: real time      0.5154
    SETDIJ:  cpu time      1.8240: real time      1.8284
    TRIAL :  cpu time      1.8749: real time      1.8797
    CORREC:  cpu time      3.1699: real time      3.1776
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5350: real time      7.5539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3744693E-03  (-0.5019364E-03)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3001735 magnetization      -0.0126174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64629.38806083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05840918
  PAW double counting   =     84569.06307028   -92002.28379878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21799.91461784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65906065 eV

  energy without entropy =    -1006.65906065  energy(sigma->0) =    -1006.65906065


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




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


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8327: real time      1.8371
    TRIAL :  cpu time      1.8349: real time      1.8395
    CORREC:  cpu time      3.3110: real time      3.3191
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5896: real time      7.6084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5589799E-03  (-0.2048191E-03)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3111481 magnetization      -0.0125252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64627.79414436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96756098
  PAW double counting   =     84569.36649193   -92003.18352689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.82193863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65961963 eV

  energy without entropy =    -1006.65961963  energy(sigma->0) =    -1006.65961963


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




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


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.8297: real time      1.8340
    TRIAL :  cpu time      1.9623: real time      1.9673
    CORREC:  cpu time      3.1776: real time      3.1853
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.5808: real time      7.5993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2216553E-03  (-0.4025111E-04)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3091834 magnetization      -0.0125631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64627.40463145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.93371110
  PAW double counting   =     84570.52894937   -92004.91558009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.60822755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65984128 eV

  energy without entropy =    -1006.65984128  energy(sigma->0) =    -1006.65984128


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.8427: real time      1.8471
    TRIAL :  cpu time      1.9198: real time      1.9246
    CORREC:  cpu time      3.1783: real time      3.1861
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.5679: real time      7.5865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2465094E-06  (-0.2226004E-04)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3051993 magnetization      -0.0126075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64627.17803147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91805075
  PAW double counting   =     84571.11599532   -92005.45738267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.86441079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65984153 eV

  energy without entropy =    -1006.65984153  energy(sigma->0) =    -1006.65984153


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5333: real time      0.5345
    SETDIJ:  cpu time      1.8585: real time      1.8629
    TRIAL :  cpu time      1.8925: real time      1.8972
    CORREC:  cpu time      3.2108: real time      3.2187
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.6479: real time      7.6666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2002512E-04  (-0.9611910E-05)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3031711 magnetization      -0.0126087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64626.91773209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90254565
  PAW double counting   =     84571.54977630   -92005.74051655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.25983216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65982150 eV

  energy without entropy =    -1006.65982150  energy(sigma->0) =    -1006.65982150


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8257: real time      1.8300
    TRIAL :  cpu time      1.8774: real time      1.8821
    CORREC:  cpu time      3.3074: real time      3.3156
    EDDIAG:  cpu time      0.4818: real time      0.4829
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      8.1001: real time      8.1202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7873910E-05  (-0.4861009E-05)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3017178 magnetization      -0.0126088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.94305316
  Ewald energy   TEWEN  =     -4912.41395743
  -Hartree energ DENC   =    -64626.85029164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89763583
  PAW double counting   =     84571.79305421   -92005.92532532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.38082404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65981363 eV

  energy without entropy =    -1006.65981363  energy(sigma->0) =    -1006.65981363


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


  average scaling for gradient   0.5691


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0693       2 -53.6148       3 -53.6432       4 -55.0926       5 -55.0962
       6 -50.9513       7 -51.6373       8 -51.0339       9 -51.6258      10-104.3630
      11-105.3284      12-105.3482      13-104.4027      14-106.3130      15-105.3257
      16-105.2290      17-105.7378      18-105.4255      19-105.3254      20-105.7397
      21-105.1901      22-105.1997      23-106.4432      24 -85.3722      25 -85.5367
      26 -86.5950      27 -85.0047      28 -85.5092      29 -85.4834      30 -85.2816
      31 -84.9442      32 -86.5900      33 -85.5073      34 -84.9074      35 -85.4374
      36 -84.9340      37 -84.9590      38-124.8507      39-123.2328      40-125.5138
      41-125.4670      42-127.4576      43-125.6058      44-125.0527      45-124.9233
      46-124.7988      47-123.3500      48-127.4535      49-125.4229      50-125.3883
      51-125.5168      52-126.0176      53-124.8974      54-125.0763      55-125.5866
      56-125.1851      57-122.9744      58-126.1836      59-125.5952      60-127.3636
      61-125.4377      62-125.3690      63-123.6814      64-125.0068      65-125.4408
      66-123.6606      67-125.4045      68-124.9989      69-126.2360      70-125.4623
      71-127.3607      72-125.1019      73-123.0438      74-125.1358      75-123.1399
      76-125.2764      77-126.3885      78-126.8226      79-126.8230      80-125.0861
      81-123.2778      82-123.2348      83-125.3360      84-126.4277      85-123.1971
      86-125.1802      87-125.5496      88-125.5720      89-126.0001      90-126.0136
      91-125.4303      92-125.9458      93-123.2057      94-125.6913      95-126.9653
      96-125.5667      97-123.5605      98-124.8445      99-125.2993     100-126.3931
     101-125.0565     102-126.3886     103-126.9799     104-124.8540     105-125.9172
     106-123.2727     107-125.5486     108-123.5453     109-125.7500
 
 
 
 E-fermi :   1.1978     XC(G=0):  -6.5995     alpha+bet : -6.0204

 Fermi energy:         1.1978366151

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0498      1.00000
      2    -141.0434      1.00000
      3    -139.5880      1.00000
      4    -139.5594      1.00000
      5    -137.5694      1.00000
      6    -137.5581      1.00000
      7    -136.9670      1.00000
      8    -136.8849      1.00000
      9    -113.3752      1.00000
     10    -107.2676      1.00000
     11    -107.1370      1.00000
     12    -106.5616      1.00000
     13    -106.5616      1.00000
     14    -106.2494      1.00000
     15    -106.1722      1.00000
     16    -106.1519      1.00000
     17    -106.1503      1.00000
     18    -106.1498      1.00000
     19    -106.0494      1.00000
     20    -106.0253      1.00000
     21    -106.0099      1.00000
     22    -105.2244      1.00000
     23    -105.1832      1.00000
     24     -95.2922      1.00000
     25     -95.2851      1.00000
     26     -95.2692      1.00000
     27     -95.2666      1.00000
     28     -95.2463      1.00000
     29     -95.2395      1.00000
     30     -93.8186      1.00000
     31     -93.8165      1.00000
     32     -93.7898      1.00000
     33     -93.7875      1.00000
     34     -93.7838      1.00000
     35     -93.7545      1.00000
     36     -91.8371      1.00000
     37     -91.8274      1.00000
     38     -91.7642      1.00000
     39     -91.7547      1.00000
     40     -91.7532      1.00000
     41     -91.7437      1.00000
     42     -91.1943      1.00000
     43     -91.1814      1.00000
     44     -91.1712      1.00000
     45     -91.1096      1.00000
     46     -91.0985      1.00000
     47     -91.0903      1.00000
     48     -69.3272      1.00000
     49     -69.3007      1.00000
     50     -69.2604      1.00000
     51     -67.0163      1.00000
     52     -66.9973      1.00000
     53     -66.9768      1.00000
     54     -66.8853      1.00000
     55     -66.8590      1.00000
     56     -66.8540      1.00000
     57     -66.3376      1.00000
     58     -66.3367      1.00000
     59     -66.2936      1.00000
     60     -66.2926      1.00000
     61     -66.2405      1.00000
     62     -66.2387      1.00000
     63     -66.0063      1.00000
     64     -65.9917      1.00000
     65     -65.9341      1.00000
     66     -65.9256      1.00000
     67     -65.9109      1.00000
     68     -65.9095      1.00000
     69     -65.9047      1.00000
     70     -65.9019      1.00000
     71     -65.8978      1.00000
     72     -65.8913      1.00000
     73     -65.8868      1.00000
     74     -65.8667      1.00000
     75     -65.8456      1.00000
     76     -65.8359      1.00000
     77     -65.8333      1.00000
     78     -65.8183      1.00000
     79     -65.7976      1.00000
     80     -65.7794      1.00000
     81     -65.7761      1.00000
     82     -65.7719      1.00000
     83     -65.7577      1.00000
     84     -65.7175      1.00000
     85     -65.7100      1.00000
     86     -65.6781      1.00000
     87     -64.9950      1.00000
     88     -64.9563      1.00000
     89     -64.9549      1.00000
     90     -64.9177      1.00000
     91     -64.9073      1.00000
     92     -64.8640      1.00000
     93     -26.2336      1.00000
     94     -25.8777      1.00000
     95     -25.2145      1.00000
     96     -25.0812      1.00000
     97     -24.8785      1.00000
     98     -24.8469      1.00000
     99     -24.8395      1.00000
    100     -24.7929      1.00000
    101     -24.5615      1.00000
    102     -24.4390      1.00000
    103     -24.4167      1.00000
    104     -24.3748      1.00000
    105     -24.2780      1.00000
    106     -24.2504      1.00000
    107     -24.2192      1.00000
    108     -23.9037      1.00000
    109     -23.7841      1.00000
    110     -23.4492      1.00000
    111     -23.1776      1.00000
    112     -23.1409      1.00000
    113     -23.1264      1.00000
    114     -23.1053      1.00000
    115     -22.9849      1.00000
    116     -22.9519      1.00000
    117     -22.9338      1.00000
    118     -22.9194      1.00000
    119     -22.4263      1.00000
    120     -22.4110      1.00000
    121     -22.3689      1.00000
    122     -22.3215      1.00000
    123     -22.2884      1.00000
    124     -22.2834      1.00000
    125     -22.2434      1.00000
    126     -22.2167      1.00000
    127     -22.1991      1.00000
    128     -22.1940      1.00000
    129     -22.1792      1.00000
    130     -22.1492      1.00000
    131     -22.1228      1.00000
    132     -22.0837      1.00000
    133     -22.0657      1.00000
    134     -22.0507      1.00000
    135     -22.0372      1.00000
    136     -22.0253      1.00000
    137     -21.9553      1.00000
    138     -21.9313      1.00000
    139     -21.8244      1.00000
    140     -21.7823      1.00000
    141     -21.7682      1.00000
    142     -21.7271      1.00000
    143     -21.7031      1.00000
    144     -21.6637      1.00000
    145     -21.6475      1.00000
    146     -21.6266      1.00000
    147     -21.6116      1.00000
    148     -21.5884      1.00000
    149     -21.4705      1.00000
    150     -21.4400      1.00000
    151     -20.5729      1.00000
    152     -20.4955      1.00000
    153     -20.4438      1.00000
    154     -20.4062      1.00000
    155     -19.8367      1.00000
    156     -19.8120      1.00000
    157     -19.5877      1.00000
    158     -19.5423      1.00000
    159     -19.4306      1.00000
    160     -19.3672      1.00000
    161     -19.3518      1.00000
    162     -19.2934      1.00000
    163     -19.2280      1.00000
    164     -19.1551      1.00000
    165     -14.7587      1.00000
    166     -13.8664      1.00000
    167     -13.5562      1.00000
    168     -13.1557      1.00000
    169     -13.0374      1.00000
    170     -12.8329      1.00000
    171     -12.5947      1.00000
    172     -12.5582      1.00000
    173     -12.1547      1.00000
    174     -11.9610      1.00000
    175     -11.9377      1.00000
    176     -11.7918      1.00000
    177     -11.7494      1.00000
    178     -11.6362      1.00000
    179     -11.5553      1.00000
    180     -11.3673      1.00000
    181     -11.1052      1.00000
    182     -10.8749      1.00000
    183     -10.6029      1.00000
    184     -10.4483      1.00000
    185     -10.4383      1.00000
    186     -10.3652      1.00000
    187     -10.2446      1.00000
    188     -10.0745      1.00000
    189     -10.0630      1.00000
    190      -9.9764      1.00000
    191      -9.8671      1.00000
    192      -9.7634      1.00000
    193      -9.7093      1.00000
    194      -9.6680      1.00000
    195      -9.6164      1.00000
    196      -9.6009      1.00000
    197      -9.5491      1.00000
    198      -9.5266      1.00000
    199      -9.3890      1.00000
    200      -9.3398      1.00000
    201      -9.3095      1.00000
    202      -9.2932      1.00000
    203      -9.1991      1.00000
    204      -9.1508      1.00000
    205      -9.0816      1.00000
    206      -8.9976      1.00000
    207      -8.9105      1.00000
    208      -8.8895      1.00000
    209      -8.8683      1.00000
    210      -8.8377      1.00000
    211      -8.7556      1.00000
    212      -8.6962      1.00000
    213      -8.6806      1.00000
    214      -8.5983      1.00000
    215      -8.5542      1.00000
    216      -8.5415      1.00000
    217      -8.4820      1.00000
    218      -8.4221      1.00000
    219      -8.3593      1.00000
    220      -8.3330      1.00000
    221      -8.3008      1.00000
    222      -8.2380      1.00000
    223      -8.1241      1.00000
    224      -8.0403      1.00000
    225      -7.9620      1.00000
    226      -7.9135      1.00000
    227      -7.8610      1.00000
    228      -7.5011      1.00000
    229      -7.4851      1.00000
    230      -7.4587      1.00000
    231      -7.4496      1.00000
    232      -7.2108      1.00000
    233      -7.1587      1.00000
    234      -7.1073      1.00000
    235      -7.0956      1.00000
    236      -7.0439      1.00000
    237      -7.0174      1.00000
    238      -6.9442      1.00000
    239      -6.9082      1.00000
    240      -6.8646      1.00000
    241      -6.8367      1.00000
    242      -6.6997      1.00000
    243      -6.6646      1.00000
    244      -6.6443      1.00000
    245      -6.6178      1.00000
    246      -6.5481      1.00000
    247      -6.5289      1.00000
    248      -6.4729      1.00000
    249      -6.4102      1.00000
    250      -6.3427      1.00000
    251      -6.3270      1.00000
    252      -6.3162      1.00000
    253      -6.2914      1.00000
    254      -6.2746      1.00000
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    520       9.5292      0.00000
 Fermi energy:         1.1978366151

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0496      1.00000
      2    -141.0434      1.00000
      3    -139.5881      1.00000
      4    -139.5594      1.00000
      5    -137.5694      1.00000
      6    -137.5581      1.00000
      7    -136.9671      1.00000
      8    -136.8849      1.00000
      9    -113.3520      1.00000
     10    -107.2674      1.00000
     11    -107.1370      1.00000
     12    -106.5616      1.00000
     13    -106.5615      1.00000
     14    -106.2494      1.00000
     15    -106.1722      1.00000
     16    -106.1519      1.00000
     17    -106.1503      1.00000
     18    -106.1497      1.00000
     19    -106.0494      1.00000
     20    -106.0253      1.00000
     21    -106.0099      1.00000
     22    -105.2244      1.00000
     23    -105.1832      1.00000
     24     -95.2923      1.00000
     25     -95.2851      1.00000
     26     -95.2692      1.00000
     27     -95.2665      1.00000
     28     -95.2463      1.00000
     29     -95.2394      1.00000
     30     -93.8186      1.00000
     31     -93.8165      1.00000
     32     -93.7898      1.00000
     33     -93.7875      1.00000
     34     -93.7838      1.00000
     35     -93.7545      1.00000
     36     -91.8371      1.00000
     37     -91.8274      1.00000
     38     -91.7642      1.00000
     39     -91.7547      1.00000
     40     -91.7532      1.00000
     41     -91.7437      1.00000
     42     -91.1943      1.00000
     43     -91.1813      1.00000
     44     -91.1711      1.00000
     45     -91.1097      1.00000
     46     -91.0985      1.00000
     47     -91.0903      1.00000
     48     -69.2830      1.00000
     49     -69.2525      1.00000
     50     -69.2334      1.00000
     51     -67.0159      1.00000
     52     -66.9970      1.00000
     53     -66.9765      1.00000
     54     -66.8853      1.00000
     55     -66.8590      1.00000
     56     -66.8540      1.00000
     57     -66.3376      1.00000
     58     -66.3366      1.00000
     59     -66.2936      1.00000
     60     -66.2926      1.00000
     61     -66.2405      1.00000
     62     -66.2387      1.00000
     63     -66.0063      1.00000
     64     -65.9917      1.00000
     65     -65.9342      1.00000
     66     -65.9256      1.00000
     67     -65.9109      1.00000
     68     -65.9095      1.00000
     69     -65.9047      1.00000
     70     -65.9018      1.00000
     71     -65.8978      1.00000
     72     -65.8913      1.00000
     73     -65.8868      1.00000
     74     -65.8667      1.00000
     75     -65.8456      1.00000
     76     -65.8359      1.00000
     77     -65.8332      1.00000
     78     -65.8183      1.00000
     79     -65.7976      1.00000
     80     -65.7794      1.00000
     81     -65.7761      1.00000
     82     -65.7719      1.00000
     83     -65.7577      1.00000
     84     -65.7175      1.00000
     85     -65.7100      1.00000
     86     -65.6781      1.00000
     87     -64.9950      1.00000
     88     -64.9563      1.00000
     89     -64.9549      1.00000
     90     -64.9177      1.00000
     91     -64.9073      1.00000
     92     -64.8640      1.00000
     93     -26.2316      1.00000
     94     -25.8758      1.00000
     95     -25.2131      1.00000
     96     -25.0798      1.00000
     97     -24.8768      1.00000
     98     -24.8462      1.00000
     99     -24.8386      1.00000
    100     -24.7928      1.00000
    101     -24.5439      1.00000
    102     -24.4389      1.00000
    103     -24.4166      1.00000
    104     -24.3728      1.00000
    105     -24.2771      1.00000
    106     -24.2504      1.00000
    107     -24.2191      1.00000
    108     -23.9012      1.00000
    109     -23.7818      1.00000
    110     -23.4464      1.00000
    111     -23.1745      1.00000
    112     -23.1398      1.00000
    113     -23.1233      1.00000
    114     -23.1049      1.00000
    115     -22.9836      1.00000
    116     -22.9512      1.00000
    117     -22.9328      1.00000
    118     -22.9179      1.00000
    119     -22.4241      1.00000
    120     -22.4099      1.00000
    121     -22.3450      1.00000
    122     -22.3181      1.00000
    123     -22.2860      1.00000
    124     -22.2801      1.00000
    125     -22.2416      1.00000
    126     -22.2158      1.00000
    127     -22.1973      1.00000
    128     -22.1899      1.00000
    129     -22.1775      1.00000
    130     -22.1468      1.00000
    131     -22.1183      1.00000
    132     -22.0829      1.00000
    133     -22.0630      1.00000
    134     -22.0479      1.00000
    135     -22.0335      1.00000
    136     -22.0246      1.00000
    137     -21.9496      1.00000
    138     -21.9288      1.00000
    139     -21.8235      1.00000
    140     -21.7818      1.00000
    141     -21.7681      1.00000
    142     -21.7269      1.00000
    143     -21.7029      1.00000
    144     -21.6636      1.00000
    145     -21.6474      1.00000
    146     -21.6266      1.00000
    147     -21.6116      1.00000
    148     -21.5884      1.00000
    149     -21.4705      1.00000
    150     -21.4400      1.00000
    151     -20.5726      1.00000
    152     -20.4955      1.00000
    153     -20.4438      1.00000
    154     -20.4062      1.00000
    155     -19.8367      1.00000
    156     -19.8120      1.00000
    157     -19.5876      1.00000
    158     -19.5424      1.00000
    159     -19.4303      1.00000
    160     -19.3668      1.00000
    161     -19.3518      1.00000
    162     -19.2933      1.00000
    163     -19.2278      1.00000
    164     -19.1551      1.00000
    165     -14.7569      1.00000
    166     -13.8650      1.00000
    167     -13.5541      1.00000
    168     -13.1554      1.00000
    169     -13.0372      1.00000
    170     -12.8318      1.00000
    171     -12.5919      1.00000
    172     -12.5574      1.00000
    173     -12.1488      1.00000
    174     -11.9603      1.00000
    175     -11.9366      1.00000
    176     -11.7875      1.00000
    177     -11.7472      1.00000
    178     -11.6359      1.00000
    179     -11.5518      1.00000
    180     -11.3652      1.00000
    181     -11.1044      1.00000
    182     -10.8736      1.00000
    183     -10.5990      1.00000
    184     -10.4468      1.00000
    185     -10.4378      1.00000
    186     -10.3634      1.00000
    187     -10.2439      1.00000
    188     -10.0723      1.00000
    189     -10.0609      1.00000
    190      -9.9751      1.00000
    191      -9.8600      1.00000
    192      -9.7630      1.00000
    193      -9.7072      1.00000
    194      -9.6655      1.00000
    195      -9.6154      1.00000
    196      -9.5983      1.00000
    197      -9.5486      1.00000
    198      -9.5263      1.00000
    199      -9.3875      1.00000
    200      -9.3385      1.00000
    201      -9.3040      1.00000
    202      -9.2912      1.00000
    203      -9.1914      1.00000
    204      -9.1480      1.00000
    205      -9.0809      1.00000
    206      -8.9959      1.00000
    207      -8.9101      1.00000
    208      -8.8837      1.00000
    209      -8.8671      1.00000
    210      -8.8370      1.00000
    211      -8.7480      1.00000
    212      -8.6940      1.00000
    213      -8.6792      1.00000
    214      -8.5975      1.00000
    215      -8.5517      1.00000
    216      -8.5411      1.00000
    217      -8.4795      1.00000
    218      -8.4217      1.00000
    219      -8.3585      1.00000
    220      -8.3328      1.00000
    221      -8.2994      1.00000
    222      -8.2376      1.00000
    223      -8.1239      1.00000
    224      -8.0396      1.00000
    225      -7.9592      1.00000
    226      -7.9132      1.00000
    227      -7.8589      1.00000
    228      -7.5010      1.00000
    229      -7.4839      1.00000
    230      -7.4571      1.00000
    231      -7.4484      1.00000
    232      -7.2086      1.00000
    233      -7.1555      1.00000
    234      -7.1057      1.00000
    235      -7.0860      1.00000
    236      -7.0165      1.00000
    237      -7.0102      1.00000
    238      -6.9377      1.00000
    239      -6.8992      1.00000
    240      -6.8502      1.00000
    241      -6.8355      1.00000
    242      -6.6974      1.00000
    243      -6.6566      1.00000
    244      -6.6397      1.00000
    245      -6.6164      1.00000
    246      -6.5449      1.00000
    247      -6.5215      1.00000
    248      -6.4710      1.00000
    249      -6.4092      1.00000
    250      -6.3410      1.00000
    251      -6.3252      1.00000
    252      -6.3117      1.00000
    253      -6.2909      1.00000
    254      -6.2738      1.00000
    255      -6.2069      1.00000
    256      -6.1843      1.00000
    257      -6.1669      1.00000
    258      -6.1146      1.00000
    259      -6.1007      1.00000
    260      -6.0867      1.00000
    261      -6.0637      1.00000
    262      -6.0310      1.00000
    263      -6.0259      1.00000
    264      -6.0025      1.00000
    265      -5.9842      1.00000
    266      -5.9308      1.00000
    267      -5.9131      1.00000
    268      -5.9040      1.00000
    269      -5.8862      1.00000
    270      -5.8532      1.00000
    271      -5.8120      1.00000
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    274      -5.6985      1.00000
    275      -5.6831      1.00000
    276      -5.6722      1.00000
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    278      -5.6488      1.00000
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    280      -5.6223      1.00000
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    300      -5.1368      1.00000
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    318      -4.3717      1.00000
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    321      -4.2670      1.00000
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    323      -4.2264      1.00000
    324      -4.2150      1.00000
    325      -4.1741      1.00000
    326      -4.1621      1.00000
    327      -4.1373      1.00000
    328      -4.1208      1.00000
    329      -4.0292      1.00000
    330      -4.0034      1.00000
    331      -3.9974      1.00000
    332      -3.9768      1.00000
    333      -3.9440      1.00000
    334      -3.9107      1.00000
    335      -3.9008      1.00000
    336      -3.8910      1.00000
    337      -3.8451      1.00000
    338      -3.7994      1.00000
    339      -3.7869      1.00000
    340      -3.7690      1.00000
    341      -3.7088      1.00000
    342      -3.6812      1.00000
    343      -3.6662      1.00000
    344      -3.6399      1.00000
    345      -3.6011      1.00000
    346      -3.5839      1.00000
    347      -3.5598      1.00000
    348      -3.5512      1.00000
    349      -3.5438      1.00000
    350      -3.5054      1.00000
    351      -3.4946      1.00000
    352      -3.4741      1.00000
    353      -3.4617      1.00000
    354      -3.4356      1.00000
    355      -3.4186      1.00000
    356      -3.3809      1.00000
    357      -3.3752      1.00000
    358      -3.3455      1.00000
    359      -3.3272      1.00000
    360      -3.2772      1.00000
    361      -3.2411      1.00000
    362      -3.2293      1.00000
    363      -3.2041      1.00000
    364      -3.1398      1.00000
    365      -2.9637      1.00000
    366      -2.9295      1.00000
    367      -2.8711      1.00000
    368      -2.8577      1.00000
    369      -2.7766      1.00000
    370      -2.7400      1.00000
    371      -2.5139      1.00000
    372      -2.4648      1.00000
    373      -2.2465      1.00000
    374      -2.2096      1.00000
    375      -2.0653      1.00000
    376      -1.9925      1.00000
    377      -1.9714      1.00000
    378      -1.9407      1.00000
    379      -1.8832      1.00000
    380      -1.8689      1.00000
    381       0.1283      1.00000
    382       0.1506      1.00000
    383       0.1618      1.00000
    384       0.1886      1.00000
    385       0.3526      1.00000
    386       2.1529      0.00000
    387       3.3512      0.00000
    388       3.9398      0.00000
    389       4.1626      0.00000
    390       4.4413      0.00000
    391       4.4528      0.00000
    392       4.5884      0.00000
    393       4.8288      0.00000
    394       4.9084      0.00000
    395       4.9964      0.00000
    396       5.2474      0.00000
    397       5.2619      0.00000
    398       5.3505      0.00000
    399       5.3857      0.00000
    400       5.4551      0.00000
    401       5.4679      0.00000
    402       5.5038      0.00000
    403       5.5668      0.00000
    404       5.7011      0.00000
    405       5.7032      0.00000
    406       5.7518      0.00000
    407       5.7905      0.00000
    408       5.8056      0.00000
    409       5.8632      0.00000
    410       5.9235      0.00000
    411       5.9643      0.00000
    412       6.1425      0.00000
    413       6.1772      0.00000
    414       6.2047      0.00000
    415       6.2667      0.00000
    416       6.2762      0.00000
    417       6.3437      0.00000
    418       6.3772      0.00000
    419       6.4607      0.00000
    420       6.5346      0.00000
    421       6.6034      0.00000
    422       6.6280      0.00000
    423       6.6576      0.00000
    424       6.7097      0.00000
    425       6.7669      0.00000
    426       6.7879      0.00000
    427       6.8164      0.00000
    428       6.8402      0.00000
    429       6.8893      0.00000
    430       6.9048      0.00000
    431       6.9393      0.00000
    432       6.9905      0.00000
    433       7.0305      0.00000
    434       7.0458      0.00000
    435       7.0738      0.00000
    436       7.1054      0.00000
    437       7.1217      0.00000
    438       7.1352      0.00000
    439       7.1554      0.00000
    440       7.1814      0.00000
    441       7.2489      0.00000
    442       7.2662      0.00000
    443       7.2780      0.00000
    444       7.2913      0.00000
    445       7.3342      0.00000
    446       7.3546      0.00000
    447       7.4052      0.00000
    448       7.4121      0.00000
    449       7.4314      0.00000
    450       7.4364      0.00000
    451       7.4423      0.00000
    452       7.4757      0.00000
    453       7.5013      0.00000
    454       7.5491      0.00000
    455       7.5681      0.00000
    456       7.6129      0.00000
    457       7.6647      0.00000
    458       7.6732      0.00000
    459       7.7061      0.00000
    460       7.7213      0.00000
    461       7.7347      0.00000
    462       7.7697      0.00000
    463       7.7909      0.00000
    464       7.8204      0.00000
    465       7.8342      0.00000
    466       7.8666      0.00000
    467       7.9153      0.00000
    468       7.9213      0.00000
    469       7.9473      0.00000
    470       7.9744      0.00000
    471       8.0075      0.00000
    472       8.0170      0.00000
    473       8.0509      0.00000
    474       8.0693      0.00000
    475       8.0987      0.00000
    476       8.1175      0.00000
    477       8.1332      0.00000
    478       8.1803      0.00000
    479       8.2089      0.00000
    480       8.2594      0.00000
    481       8.2866      0.00000
    482       8.3154      0.00000
    483       8.3599      0.00000
    484       8.3998      0.00000
    485       8.4330      0.00000
    486       8.4429      0.00000
    487       8.4586      0.00000
    488       8.4927      0.00000
    489       8.5208      0.00000
    490       8.5440      0.00000
    491       8.5754      0.00000
    492       8.6191      0.00000
    493       8.6568      0.00000
    494       8.6681      0.00000
    495       8.6749      0.00000
    496       8.7524      0.00000
    497       8.7559      0.00000
    498       8.7737      0.00000
    499       8.8164      0.00000
    500       8.8792      0.00000
    501       8.9145      0.00000
    502       8.9485      0.00000
    503       8.9712      0.00000
    504       8.9899      0.00000
    505       9.0211      0.00000
    506       9.0662      0.00000
    507       9.1022      0.00000
    508       9.1444      0.00000
    509       9.1668      0.00000
    510       9.1979      0.00000
    511       9.2479      0.00000
    512       9.3021      0.00000
    513       9.3151      0.00000
    514       9.3288      0.00000
    515       9.3861      0.00000
    516       9.4205      0.00000
    517       9.4577      0.00000
    518       9.4839      0.00000
    519       9.4955      0.00000
    520       9.5414      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.024  15.930 -16.242   0.006   0.049  -0.010   0.005   0.043
 15.930   3.731  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.242  -6.566  15.470   0.000   0.017  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.832   0.001   0.023 -63.508   0.001
  0.049  -0.012   0.017   0.001 -72.824  -0.041   0.001 -63.500
 -0.010   0.005  -0.007   0.023  -0.041 -72.855   0.020  -0.035
  0.005  -0.000  -0.001 -63.508   0.001   0.020 -55.431   0.001
  0.043  -0.011   0.007   0.001 -63.500  -0.035   0.001 -55.425
 -0.009   0.005  -0.001   0.020  -0.035 -63.527   0.016  -0.029
  0.003  -0.002  -0.003   8.859  -0.001   0.012   5.250   0.002
  0.051   0.007  -0.039  -0.001   8.863  -0.023   0.002   5.249
 -0.024  -0.008   0.032   0.012  -0.023   8.847   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.046   0.006  -0.002   0.039   0.006
  0.013  -0.002   0.013  -0.002   0.051   0.008  -0.001   0.045
 -0.047   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.009
 -0.012   0.003   0.002  -0.004   0.000  -0.014  -0.002  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.000   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.017   0.005  -0.040  -0.002   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.021  -0.044  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.025
 -0.015   0.023  -0.019   0.011  -0.030   0.041   0.011  -0.029
 -0.015  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.011   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.982  15.913 -16.260   0.009   0.038  -0.003   0.008   0.032
 15.913   3.758  -6.483  -0.002  -0.006   0.001  -0.002  -0.004
-16.260  -6.483  15.932   0.006  -0.014   0.015   0.004  -0.008
  0.009  -0.002   0.006 -72.811   0.008   0.000 -63.497   0.004
  0.038  -0.006  -0.014   0.008 -72.816   0.002   0.004 -63.495
 -0.003   0.001   0.015   0.000   0.002 -72.820   0.004  -0.005
  0.008  -0.002   0.004 -63.497   0.004   0.004 -55.422   0.001
  0.032  -0.004  -0.008   0.004 -63.495  -0.005   0.001 -55.417
 -0.002   0.001   0.010   0.004  -0.005 -63.502   0.006  -0.010
  0.011   0.003  -0.006   8.843   0.037  -0.036   5.249   0.039
  0.015  -0.006   0.026   0.037   8.787   0.072   0.039   5.188
  0.000   0.001  -0.012  -0.036   0.072   8.816  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.013  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.037   0.009
  0.001   0.013  -0.015  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.000  -0.001  -0.012   0.000  -0.001
  0.026  -0.008  -0.036   0.008   0.002  -0.007   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.029
 -0.054   0.017   0.071   0.002   0.005  -0.026   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.037  -0.017   0.009  -0.006  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.000   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.020   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.034   0.026   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.017  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.053  -0.030  -0.006   0.059
  0.001  -0.002   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.001   0.003   0.020  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.059  -0.001  -0.028  -0.138   0.090   0.030   0.147  -0.096  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.176
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.060  -0.083   0.082  -0.085   0.089  -0.087   0.003  -0.002   0.002  -0.000  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.224  -0.181   0.089  -0.260   0.193  -0.002   0.008  -0.005  -0.053   0.039   0.041   0.080
 -0.000   0.090  -0.001   0.082  -0.181   2.144  -0.087   0.193  -0.174   0.002  -0.005   0.006   0.030  -0.056   0.039  -0.030
 -0.000   0.030   0.000  -0.085   0.089  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.089  -0.260   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.096   0.001  -0.087   0.193  -0.174   0.092  -0.206   0.212  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.032
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.001   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.006  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.000  -0.053   0.030   0.001   0.058  -0.032  -0.001  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.039  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.997   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.176  -0.000  -0.058   0.080  -0.030   0.063  -0.087   0.032  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.008   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.815  -0.001   0.037  -0.276   0.191  -0.040   0.301  -0.208   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.037  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.191  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.208   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.063  -0.001   0.002  -0.002  -0.023   0.020   0.004   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.004  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.004   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.005   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2646: real time      0.2653
    STRESS:  cpu time      2.8829: real time      2.8898
    FORCOR:  cpu time      0.4199: real time      0.4209
    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   979.94305   979.94305   979.94305
  Ewald    -817.51860  -427.91227 -3667.32502  -140.53708 -1289.09179  -760.34507
  Hartree 22229.03425 22669.33305 19728.41270  -148.57356 -1102.59382  -658.78480
  E(xc)   -4580.72154 -4580.14589 -4579.67600    -0.13864     0.02430    -0.22870
  Local  -36777.13298-37619.90416-31431.88624   290.20691  2390.21254  1413.48871
  n-local   435.91153   423.17351   417.89783    -0.74669    -1.25317     2.89719
  augment  3757.18954  3759.87817  3759.25952    -0.64851     0.16977     0.25758
  Kinetic 14773.20949 14795.54139 14793.38104     0.39462     2.54278     2.71583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08525    -0.09315     0.00687    -0.04296     0.01062     0.00074
  in kB      -0.05847    -0.06389     0.00471    -0.02947     0.00728     0.00051
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.89
      direct lattice vectors                 reciprocal lattice vectors
    13.606674701  0.019858730  0.059229119     0.073431845  0.042041095  0.000031861
    -6.785974733 11.852937055 -0.119528507    -0.000126091  0.084302160  0.000701485
     0.062614129 -0.120334175 14.472616542    -0.000301561  0.000524194  0.069101669

  length of vectors
    13.606818102 13.658545199 14.473252240     0.084614955  0.084305173  0.069104315


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.869E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.437E+01 -.659E+00 -.760E+01
   0.285E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.780E+01 0.315E+00 -.224E+01
   -.313E+03 0.965E+02 -.221E+03   0.306E+03 -.961E+02 0.218E+03   0.776E+01 -.425E+00 0.275E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.115E+01 -.195E+01 -.201E+01
   0.313E+03 0.203E+03 -.111E+03   -.312E+03 -.205E+03 0.109E+03   -.110E+01 0.196E+01 0.202E+01
   -.373E+02 -.247E+03 -.269E+03   0.364E+02 0.247E+03 0.269E+03   0.931E+00 -.612E+00 -.487E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.196E+03   0.704E+01 -.176E+01 0.464E+00
   0.323E+02 0.311E+03 0.293E+03   -.317E+02 -.312E+03 -.294E+03   -.656E+00 0.777E+00 0.432E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.682E+01 0.191E+01 -.423E+00
   -.211E+03 -.925E+02 0.132E+03   0.214E+03 0.946E+02 -.138E+03   -.311E+01 -.218E+01 0.576E+01
   -.630E+02 0.257E+03 0.252E+03   0.605E+02 -.258E+03 -.244E+03   0.252E+01 0.540E+00 -.758E+01
   0.765E+02 -.269E+03 -.275E+03   -.737E+02 0.270E+03 0.267E+03   -.281E+01 -.756E+00 0.780E+01
   0.214E+03 0.103E+03 -.147E+03   -.217E+03 -.106E+03 0.153E+03   0.299E+01 0.227E+01 -.584E+01
   -.714E+02 0.214E+03 0.200E+03   0.683E+02 -.213E+03 -.199E+03   0.306E+01 -.153E+01 -.111E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.698E+01 0.555E+01 -.146E+01
   0.535E+02 0.351E+03 0.162E+03   -.456E+02 -.351E+03 -.167E+03   -.784E+01 0.578E+00 0.462E+01
   -.184E+03 0.294E+02 -.120E+03   0.187E+03 -.361E+02 0.127E+03   -.327E+01 0.667E+01 -.740E+01
   -.324E+03 0.265E+03 -.115E+03   0.324E+03 -.268E+03 0.104E+03   0.479E-01 0.278E+01 0.112E+02
   0.301E+03 -.679E+02 0.230E+03   -.300E+03 0.695E+02 -.219E+03   -.274E+00 -.159E+01 -.110E+02
   0.217E+03 -.525E+02 0.135E+03   -.221E+03 0.592E+02 -.143E+03   0.379E+01 -.674E+01 0.715E+01
   -.404E+02 -.295E+03 -.156E+03   0.322E+02 0.296E+03 0.160E+03   0.822E+01 -.380E+00 -.459E+01
   0.202E+03 0.173E+03 -.219E+03   -.195E+03 -.167E+03 0.218E+03   -.711E+01 -.565E+01 0.172E+01
   -.843E+02 -.421E+03 -.513E+02   0.871E+02 0.423E+03 0.504E+02   -.289E+01 -.117E+01 0.937E+00
   0.105E+03 0.311E+02 -.674E+02   -.104E+03 -.274E+02 0.667E+02   -.775E+00 -.384E+01 0.729E+00
   0.139E+03 0.105E+03 -.650E+02   -.136E+03 -.110E+03 0.628E+02   -.262E+01 0.531E+01 0.229E+01
   -.210E+02 -.178E+03 -.324E+02   0.247E+02 0.179E+03 0.282E+02   -.390E+01 -.769E+00 0.436E+01
   0.863E+02 -.949E+02 0.979E+02   -.862E+02 0.955E+02 -.960E+02   -.138E+00 -.599E+00 -.195E+01
   0.104E+03 -.744E+02 0.789E+02   -.104E+03 0.733E+02 -.851E+02   -.190E+00 0.111E+01 0.649E+01
   -.819E+02 0.682E+02 -.716E+02   0.817E+02 -.672E+02 0.780E+02   0.131E+00 -.112E+01 -.666E+01
   -.210E+03 0.703E+02 -.149E+02   0.210E+03 -.715E+02 0.128E+02   -.971E+00 0.123E+01 0.216E+01
   -.572E+02 0.725E+02 -.128E+03   0.601E+02 -.689E+02 0.126E+03   -.305E+01 -.371E+01 0.247E+01
   0.773E+02 0.120E+03 0.746E+02   -.812E+02 -.121E+03 -.706E+02   0.410E+01 0.790E+00 -.418E+01
   -.957E+02 -.241E+02 0.102E+03   0.928E+02 0.290E+02 -.997E+02   0.297E+01 -.509E+01 -.233E+01
   -.995E+01 0.136E+03 0.996E+02   0.937E+01 -.133E+03 -.103E+03   0.610E+00 -.314E+01 0.328E+01
   -.132E+03 -.521E+02 0.730E+02   0.131E+03 0.484E+02 -.724E+02   0.864E+00 0.386E+01 -.647E+00
   0.535E+02 -.647E+02 0.119E+03   -.563E+02 0.611E+02 -.116E+03   0.292E+01 0.374E+01 -.234E+01
   0.294E+01 -.144E+03 -.111E+03   -.228E+01 0.141E+03 0.114E+03   -.675E+00 0.318E+01 -.307E+01
   -.181E+03 0.270E+02 -.215E+03   0.195E+03 -.611E+02 0.221E+03   -.139E+02 0.342E+02 -.595E+01
   -.208E+03 0.228E+03 -.143E+03   0.226E+03 -.244E+03 0.142E+03   -.183E+02 0.161E+02 0.101E+01
   0.732E+02 -.153E+03 -.233E+03   -.521E+02 0.167E+03 0.251E+03   -.212E+02 -.146E+02 -.181E+02
   -.108E+03 -.158E+03 0.261E+03   0.133E+03 0.153E+03 -.276E+03   -.253E+02 0.532E+01 0.151E+02
   0.236E+03 0.587E+02 0.291E+03   -.241E+03 -.466E+02 -.316E+03   0.514E+01 -.121E+02 0.250E+02
   0.629E+02 0.174E+02 -.196E+03   -.372E+02 -.497E+01 0.213E+03   -.259E+02 -.125E+02 -.172E+02
   -.150E+03 -.120E+03 0.279E+03   0.178E+03 0.108E+03 -.291E+03   -.282E+02 0.118E+02 0.120E+02
   0.321E+02 -.469E+02 -.151E+03   -.406E+02 0.510E+02 0.155E+03   0.851E+01 -.414E+01 -.351E+01
   0.176E+03 -.294E+02 0.208E+03   -.190E+03 0.635E+02 -.214E+03   0.138E+02 -.342E+02 0.623E+01
   0.190E+03 -.211E+03 0.154E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.154E+02 -.245E+01
   -.101E+03 -.123E+03 -.222E+03   0.106E+03 0.111E+03 0.247E+03   -.489E+01 0.120E+02 -.252E+02
   -.481E+02 -.991E+02 0.271E+03   0.686E+02 0.822E+02 -.293E+03   -.207E+02 0.170E+02 0.215E+02
   0.639E+02 0.110E+03 -.265E+03   -.848E+02 -.936E+02 0.287E+03   0.209E+02 -.166E+02 -.218E+02
   -.157E+02 0.155E+03 0.293E+03   -.105E+02 -.167E+03 -.311E+03   0.263E+02 0.118E+02 0.183E+02
   -.102E+03 0.119E+02 -.422E+02   0.790E+02 -.608E+01 0.539E+02   0.231E+02 -.585E+01 -.117E+02
   -.363E+02 0.478E+02 0.141E+03   0.449E+02 -.525E+02 -.144E+03   -.860E+01 0.472E+01 0.329E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.109E+03 0.300E+03   0.279E+02 -.118E+02 -.121E+02
   -.779E+02 0.131E+03 0.233E+03   0.564E+02 -.145E+03 -.250E+03   0.215E+02 0.140E+02 0.171E+02
   -.167E+03 -.208E+03 0.334E+02   0.154E+03 0.226E+03 -.201E+02   0.127E+02 -.187E+02 -.133E+02
   -.837E+02 -.123E+03 -.194E+03   0.822E+02 0.124E+03 0.206E+03   0.159E+01 -.965E+00 -.128E+02
   0.368E+03 -.779E+02 0.155E+03   -.396E+03 0.638E+02 -.157E+03   0.279E+02 0.141E+02 0.249E+01
   -.191E+03 0.301E+03 0.408E+02   0.214E+03 -.311E+03 -.267E+02   -.233E+02 0.982E+01 -.141E+02
   -.313E+03 -.332E+03 0.805E+02   0.323E+03 0.362E+03 -.742E+02   -.960E+01 -.300E+02 -.635E+01
   0.395E+03 0.148E+02 0.339E+02   -.422E+03 -.339E+02 -.215E+02   0.269E+02 0.192E+02 -.124E+02
   -.227E+03 0.252E+03 0.154E+03   0.264E+03 -.261E+03 -.157E+03   -.374E+02 0.863E+01 0.309E+01
   0.456E+03 0.420E+02 -.123E+03   -.479E+03 -.454E+02 0.132E+03   0.224E+02 0.341E+01 -.865E+01
   -.347E+01 0.354E+03 -.152E+03   0.200E+02 -.369E+03 0.179E+03   -.166E+02 0.145E+02 -.264E+02
   0.676E+02 -.370E+03 0.316E+01   -.906E+02 0.380E+03 -.157E+02   0.230E+02 -.106E+02 0.126E+02
   -.427E+03 -.425E+02 0.120E+03   0.449E+03 0.455E+02 -.129E+03   -.218E+02 -.301E+01 0.901E+01
   0.246E+03 -.274E+03 -.160E+03   -.283E+03 0.283E+03 0.163E+03   0.372E+02 -.905E+01 -.275E+01
   -.395E+01 -.329E+03 0.143E+03   -.124E+02 0.344E+03 -.170E+03   0.164E+02 -.147E+02 0.267E+02
   -.399E+03 0.647E+02 -.171E+03   0.426E+03 -.501E+02 0.174E+03   -.276E+02 -.146E+02 -.274E+01
   -.388E+03 0.694E+02 -.212E+02   0.416E+03 -.498E+02 0.109E+02   -.278E+02 -.197E+02 0.104E+02
   0.379E+03 0.294E+03 -.560E+02   -.388E+03 -.324E+03 0.501E+02   0.920E+01 0.299E+02 0.595E+01
   0.147E+03 0.197E+03 -.460E+02   -.134E+03 -.217E+03 0.329E+02   -.129E+02 0.193E+02 0.131E+02
   0.824E+02 0.137E+03 0.187E+03   -.805E+02 -.138E+03 -.200E+03   -.189E+01 0.832E+00 0.128E+02
   0.842E+02 -.326E+03 -.255E+03   -.638E+02 0.347E+03 0.267E+03   -.205E+02 -.217E+02 -.124E+02
   -.839E+02 -.292E+03 -.400E+03   0.891E+02 0.305E+03 0.421E+03   -.523E+01 -.136E+02 -.207E+02
   0.195E+03 0.153E+03 -.298E+03   -.221E+03 -.140E+03 0.318E+03   0.262E+02 -.133E+02 -.202E+02
   -.139E+02 0.170E+03 0.328E+03   -.109E+02 -.177E+03 -.353E+03   0.248E+02 0.663E+01 0.245E+02
   0.557E+00 -.204E+03 0.392E+03   0.236E+01 0.202E+03 -.422E+03   -.293E+01 0.242E+01 0.301E+02
   0.113E+03 0.262E+03 -.337E+03   -.116E+03 -.259E+03 0.366E+03   0.353E+01 -.271E+01 -.297E+02
   -.865E+02 0.310E+03 0.236E+03   0.660E+02 -.331E+03 -.248E+03   0.206E+02 0.215E+02 0.121E+02
   0.183E+03 -.417E+02 -.395E+03   -.189E+03 0.511E+02 0.415E+03   0.549E+01 -.939E+01 -.200E+02
   -.180E+03 0.454E+02 0.380E+03   0.186E+03 -.547E+02 -.400E+03   -.577E+01 0.933E+01 0.195E+02
   -.220E+03 -.170E+03 0.310E+03   0.245E+03 0.157E+03 -.332E+03   -.252E+02 0.136E+02 0.220E+02
   0.413E+02 -.315E+03 -.239E+03   -.165E+02 0.323E+03 0.262E+03   -.249E+02 -.756E+01 -.230E+02
   0.918E+02 0.319E+03 0.400E+03   -.973E+02 -.332E+03 -.421E+03   0.552E+01 0.131E+02 0.208E+02
   0.232E+03 -.527E+02 0.301E+03   -.230E+03 0.774E+02 -.319E+03   -.157E+01 -.248E+02 0.181E+02
   -.149E+03 0.129E+02 -.292E+03   0.144E+03 -.354E+02 0.313E+03   0.580E+01 0.226E+02 -.204E+02
   0.169E+03 -.195E+02 0.300E+03   -.163E+03 0.417E+02 -.321E+03   -.661E+01 -.223E+02 0.208E+02
   0.121E+03 0.117E+03 0.354E+03   -.112E+03 -.111E+03 -.376E+03   -.817E+01 -.643E+01 0.219E+02
   -.131E+03 -.113E+03 -.368E+03   0.122E+03 0.107E+03 0.390E+03   0.850E+01 0.606E+01 -.219E+02
   -.361E+03 0.139E+03 -.181E+03   0.360E+03 -.165E+03 0.197E+03   0.105E+01 0.261E+02 -.156E+02
   0.302E+03 -.339E+03 -.140E+03   -.326E+03 0.360E+03 0.131E+03   0.238E+02 -.218E+02 0.846E+01
   0.179E+03 -.384E+03 0.482E+02   -.185E+03 0.404E+03 -.511E+02   0.612E+01 -.195E+02 0.297E+01
   0.936E+02 0.270E+03 -.478E+02   -.970E+02 -.285E+03 0.267E+02   0.338E+01 0.158E+02 0.213E+02
   -.221E+03 -.265E+02 -.184E+03   0.228E+03 0.266E+02 0.180E+03   -.709E+01 -.151E+00 0.403E+01
   0.195E+03 0.233E+03 -.630E+02   -.206E+03 -.237E+03 0.383E+02   0.113E+02 0.377E+01 0.248E+02
   0.322E+03 0.334E+03 0.935E+02   -.339E+03 -.348E+03 -.103E+03   0.168E+02 0.137E+02 0.936E+01
   -.325E+03 0.338E+02 -.962E+02   0.348E+03 -.342E+02 0.733E+02   -.233E+02 0.400E+00 0.230E+02
   -.422E+03 -.609E+02 0.113E+01   0.444E+03 0.695E+02 -.260E+02   -.215E+02 -.866E+01 0.249E+02
   0.127E+03 -.262E+03 -.106E+02   -.136E+03 0.271E+03 -.168E+02   0.932E+01 -.862E+01 0.276E+02
   0.352E+03 -.161E+01 0.443E+02   -.374E+03 -.352E+01 -.200E+02   0.221E+02 0.515E+01 -.244E+02
   -.726E+02 0.224E+03 0.390E+02   0.804E+02 -.231E+03 -.111E+02   -.782E+01 0.797E+01 -.279E+02
   0.273E+03 0.134E+02 0.210E+03   -.281E+03 -.133E+02 -.206E+03   0.727E+01 -.646E-01 -.406E+01
   0.327E+03 -.257E+02 0.827E+02   -.350E+03 0.261E+02 -.601E+02   0.236E+02 -.385E+00 -.227E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.352E+03 -.116E+03   -.238E+02 0.214E+02 -.807E+01
   -.171E+03 0.459E+03 -.206E+02   0.177E+03 -.480E+03 0.236E+02   -.590E+01 0.205E+02 -.300E+01
   -.166E+03 -.168E+03 0.883E+02   0.177E+03 0.170E+03 -.633E+02   -.108E+02 -.250E+01 -.251E+02
   -.311E+03 -.341E+03 -.106E+03   0.327E+03 0.355E+03 0.115E+03   -.166E+02 -.140E+02 -.942E+01
   -.165E+03 -.302E+03 0.828E+02   0.170E+03 0.316E+03 -.614E+02   -.552E+01 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.321E+01 0.400E+01 0.235E+01   0.654E-12 -.159E-11 -.112E-11   0.342E+01 -.422E+01 -.197E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46215      3.98372      8.28817         0.038043     -0.005639      0.030195
     -1.28083      2.62415     12.88067         0.009547     -0.008702     -0.004572
      8.16181      9.12865      1.52442        -0.022332      0.005249      0.002955
      3.01212      7.85093      7.92508         0.001422      0.005323      0.001766
      3.85161      3.93058      6.45832         0.015731     -0.005727      0.001217
     -1.23434     10.43402     11.26885         0.010667      0.000307      0.004950
      4.94118      9.08394      1.39815        -0.012243      0.006358      0.003241
      8.11925      1.28868      3.14636        -0.000964     -0.002806     -0.003915
      1.93851      2.66837     13.00128         0.011464     -0.008733     -0.003096
     -3.66686     11.63855     13.02808         0.004813     -0.007860     -0.001259
      5.39208      8.94727     12.82077        -0.001192      0.002862      0.000927
      1.48062      2.80710      1.57821         0.003146     -0.001549      0.002457
     10.55173      0.10491      1.36714         0.000927      0.000240     -0.002108
     -1.49881      5.22064      8.00349        -0.008606     -0.004420     -0.002855
      9.62043      3.91818      3.23783        -0.000862      0.001975      0.004491
      5.10239      1.13490      3.32038         0.001399      0.000544     -0.003214
      1.71032      5.13155     11.19408        -0.003165      0.007001      0.009584
      8.39259      1.09338      6.23477         0.004214      0.006154     -0.005419
     -1.53473     10.64119      8.16326        -0.001315      0.002601     -0.001907
      5.16913      6.62956      3.19679         0.001242      0.003423     -0.002305
      1.77643     10.61898     11.08863        -0.000784      0.003273      0.003640
     -2.74940      7.82796     11.15522         0.002477      0.001384     -0.000508
      8.37320      6.53367      6.40563         0.001464     -0.007404      0.001777
     -1.41219      5.07491     11.17133         0.011692      0.014097      0.005886
      5.30331      1.30789      6.54095         0.016892     -0.014551      0.004600
      5.27742      6.62055      6.43521        -0.002235      0.010681     -0.016508
     -3.04102      7.90071      8.06734         0.001770      0.013076     -0.013292
      3.65437      3.88883      3.29525         0.001252      0.004231     -0.022868
      3.22757      7.87240     11.08886        -0.012730     -0.004149      0.022549
      9.92451      3.84887      6.31963        -0.023570     -0.016463      0.013632
     -4.05629     11.83805      1.70295        -0.003659     -0.000476     -0.002728
      1.57631      5.16610      7.93909         0.000335     -0.001652      0.007548
      1.55232     10.45933      7.86495        -0.008865      0.011388     -0.004129
     -5.11478      8.98054     12.99276        -0.002560      0.005348     -0.007738
      8.30441      6.66818      3.22165         0.006480     -0.015967     -0.012783
     10.93424     -0.08309     12.69621         0.000445     -0.002884     -0.009725
     11.99122      2.76728      1.40621         0.011513     -0.012111      0.012105
     11.91347      1.26052      1.50940         0.003800      0.012396     -0.000700
     -1.35666      8.80368     11.16006        -0.001574     -0.003286     -0.000611
      0.01993      5.39779     11.56608        -0.018084     -0.001387     -0.000934
     -1.95230      6.86458      7.71116         0.006023     -0.004967     -0.000775
      2.12941      6.55150      7.46526        -0.001076      0.003952     -0.003514
      6.77480      1.53091      6.84413        -0.017584     -0.003936     -0.003571
      5.15812     10.64299     12.38048        -0.002978     -0.000155     -0.001240
      6.59632      9.18616      1.54198         0.029394     -0.001470     -0.001203
     -5.03218     10.48704     12.88145         0.000401     -0.009591     -0.003937
      8.24895      2.91794      3.28882         0.002853     -0.002237      0.003292
      4.72263      5.23895      6.90926        -0.012785     -0.011927      0.000856
      4.48779      2.72128      2.84731        -0.009487      0.008172      0.000528
      2.38829      9.02948     11.55279         0.010311     -0.006091     -0.001061
      0.08924     10.25187      7.53717         0.008522      0.001219     -0.005257
      8.78385      4.85118      6.71435         0.000822     -0.005141      0.014422
      0.28298      2.55284     12.86757        -0.020453     -0.003083      0.003047
      1.72221      1.11469      2.02169         0.005015      0.000704      0.000747
      6.86211      6.36754      2.85194        -0.001284      0.000454     -0.001310
     10.98285      3.50391      2.24919         0.009260     -0.008987     -0.000472
     -2.30592     10.95177     12.32712         0.001488     -0.004079     -0.000645
     -1.86853      3.75952     11.86141         0.002451     -0.009271      0.007772
     11.14424      4.11545      7.19125         0.005793      0.007207      0.011093
      4.46061      7.69900      7.19833        -0.005659     -0.000925      0.003397
      4.70656      0.15975      7.31182         0.003173      0.008557     -0.002238
      4.67302      7.99748     11.50646        -0.004761     -0.000331     -0.005054
      4.47754      7.93155      2.40685        -0.001332      0.004416     -0.003389
      3.83010      0.02356      2.86954         0.001562      0.001169     -0.001333
     -4.28088      7.63534      7.21188         0.011550     -0.000143      0.001251
      2.38596      3.81659     11.97802        -0.003947     -0.001133      0.000281
      2.20824      3.77232      2.87592         0.012730      0.004170      0.008311
      3.05096     11.73057     11.52642         0.002963     -0.002088      0.000422
      8.75595      7.99338      2.54580        -0.003145     -0.003914      0.001237
      2.16738     11.61933      7.12341        -0.002926     -0.007757      0.004082
      2.40406      4.08775      7.18627        -0.015833      0.007307      0.009276
     -4.10908      8.23283     12.15803        -0.007531      0.004596      0.003189
      9.19187      0.78643      2.08234        -0.007563      0.006230      0.000470
     -0.21414      3.22391      1.67856        -0.010743     -0.007123     -0.004820
      0.24851     10.87256     11.72283        -0.004925     -0.006514      0.000727
     -2.36272      6.16200     11.60067         0.002473     -0.005967     -0.001729
      0.16503      5.04709      7.44885        -0.000234     -0.002517     -0.004226
      2.30424      9.15924      7.33551         0.002832     -0.006980     -0.005199
      4.54706      2.61310      7.04496        -0.021157      0.029768     -0.000061
      7.08674      8.52997     12.73010         0.010779      0.003610      0.004938
      4.33619     10.47848      1.84063        -0.000352     -0.008135     -0.000984
      2.55241      1.27416     12.56816        -0.001002      0.015637      0.002274
      9.22823      5.57305      2.75117        -0.013531      0.008430     -0.008362
      6.69703      6.74561      6.89515         0.009733      0.008547      0.000524
      6.63079      0.87581      2.68666        -0.000955      0.006298     -0.003792
     -2.53338      9.28419      7.71160        -0.004203     -0.015057      0.002448
      2.62565      6.56515     11.52050         0.007341      0.020334     -0.003339
      4.27058      5.18700      2.85722        -0.007990     -0.021191      0.004909
     11.69859      1.24881     12.41558         0.006234      0.004358      0.001828
     -4.82595     10.50830      1.98962        -0.004452     -0.002374      0.001686
      9.42341      2.45415      6.62490         0.010223      0.018165     -0.009748
     11.71508      3.05828     14.39359         0.000928     -0.003767     -0.002515
     -1.52881     11.04528      9.79237         0.005461     -0.002661     -0.010135
     -1.49913      4.79899      9.67441         0.002321      0.003111      0.000792
      3.23642      7.86450      9.49866        -0.008390     -0.001011     -0.021313
      5.00905      1.19652      5.07151         0.002197      0.005239      0.003831
      4.71038      8.59064     14.33421        -0.006548      0.001479     -0.006218
     -3.47767     11.81128      0.31407        -0.005857     -0.003377      0.005957
     10.30047      4.07318      4.86937        -0.005979      0.018789     -0.013365
      5.05705      6.78634      4.96768         0.001261     -0.003829      0.015194
     -3.43201      7.75657      9.52721         0.001987     -0.003108      0.002243
      1.77299      5.00440      9.41056        -0.004633      0.006081     -0.015235
      3.63242      3.91094      4.88446         0.004730      0.002151      0.014228
     10.35046     -0.06132     14.08461         0.003769     -0.001626      0.002633
     -4.83781      8.69970      0.01062         0.000698      0.004321     -0.001306
      8.39503      0.64933      4.61501        -0.003994     -0.005541      0.002408
      1.84408     10.53900      9.33578        -0.006084     -0.003764     -0.010780
      2.16157      3.17242      0.06496         0.003310      0.000522      0.006883
      8.43443      6.90609      4.72175         0.002790     -0.015368      0.000605
 -----------------------------------------------------------------------------------
    total drift:                                0.210065     -0.222641      0.379778


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65981363 eV

  energy  without entropy=    -1006.65981363  energy(sigma->0) =    -1006.65981363
 
 d Force = 0.7172173E-03[ 0.108E-03, 0.133E-02]  d Energy = 0.7087832E-03 0.843E-05
 d Force =-0.2906472E+01[-0.291E+01,-0.290E+01]  d Ewald  =-0.2519686E+01-0.387E+00


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


    POTLOK:  cpu time      2.2782: real time      2.2836


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


 stress matrix after NEB project (eV)
     -0.08525     -0.04456      0.00074
     -0.04296     -0.09315      0.01279
      0.00081      0.01062      0.00687
  FORCES: max atom, RMS     0.048896    0.014400
  FORCE total and by dimension    0.150340    0.038043
  Stress total and by dimension    0.141779    0.093150


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


    WAVPRE:  cpu time      0.0200: real time      0.0203
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46112.95 KBytes
  max/ min on nodes  :       1728.34       1040.47

    ORTHCH:  cpu time      0.1634: real time      0.1638
    POTLOK:  cpu time      2.3382: real time      2.3437
    EDDIAG:  cpu time      0.4872: real time      0.4883
     LOOP+:  cpu time     95.2645: real time     95.5021


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    TRIAL :  cpu time      2.8099: real time      2.8165
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8174: real time      2.8240

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.7271999E-04  (-0.3177457E-03)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3017178 magnetization      -0.0126088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.97866322
  Ewald energy   TEWEN  =     -4912.12176520
  -Hartree energ DENC   =    -64627.89708157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.94302810
  PAW double counting   =     84571.97346656   -92006.06501043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.74803651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65989422 eV

  energy without entropy =    -1006.65989422  energy(sigma->0) =    -1006.65989422


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




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


    TRIAL :  cpu time      3.2007: real time      3.2087
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2019: real time      3.2099

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.1818257E-04  (-0.1818371E-04)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3017178 magnetization      -0.0126088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.97866322
  Ewald energy   TEWEN  =     -4912.12176520
  -Hartree energ DENC   =    -64627.89708157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.94302810
  PAW double counting   =     84571.97346656   -92006.06501043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.74805469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65991241 eV

  energy without entropy =    -1006.65991241  energy(sigma->0) =    -1006.65991241


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




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


    TRIAL :  cpu time      2.0384: real time      2.0432
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0392: real time      2.0446

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.1401568E-05  (-0.1401085E-05)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3017178 magnetization      -0.0126088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.97866322
  Ewald energy   TEWEN  =     -4912.12176520
  -Hartree energ DENC   =    -64627.89708157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.94302810
  PAW double counting   =     84571.97346656   -92006.06501043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.74805609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65991381 eV

  energy without entropy =    -1006.65991381  energy(sigma->0) =    -1006.65991381


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




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


    TRIAL :  cpu time      1.6850: real time      1.6890
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6863: real time      1.6904

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.3408932E-06  (-0.3400239E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.3017178 magnetization      -0.0126088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.97866322
  Ewald energy   TEWEN  =     -4912.12176520
  -Hartree energ DENC   =    -64627.89708157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.94302810
  PAW double counting   =     84571.97346656   -92006.06501043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.74805643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65991415 eV

  energy without entropy =    -1006.65991415  energy(sigma->0) =    -1006.65991415


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6161: real time      1.6200
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      1.7685: real time      1.7728

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.1554145E-06  (-0.1560051E-06)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.2723826 magnetization      -0.0117331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.97866322
  Ewald energy   TEWEN  =     -4912.12176520
  -Hartree energ DENC   =    -64627.89708157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.94302810
  PAW double counting   =     84571.97346656   -92006.06501043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.74805659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65991430 eV

  energy without entropy =    -1006.65991430  energy(sigma->0) =    -1006.65991430


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.7677: real time      1.7719
    TRIAL :  cpu time      1.8970: real time      1.9017
    CORREC:  cpu time      3.1884: real time      3.1962
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4643: real time      7.4829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1557399E-03  (-0.1108556E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.2740589 magnetization      -0.0117232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.97866322
  Ewald energy   TEWEN  =     -4912.12176520
  -Hartree energ DENC   =    -64625.43178922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78318447
  PAW double counting   =     84579.88998160   -92013.34343192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.69144312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65975856 eV

  energy without entropy =    -1006.65975856  energy(sigma->0) =    -1006.65975856


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4580
    SETDIJ:  cpu time      1.8665: real time      1.8710
    TRIAL :  cpu time      1.9784: real time      1.9833
    CORREC:  cpu time      2.6709: real time      2.6772
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.1253: real time      7.1426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358159E-04  ( 0.3997674E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.2803539 magnetization      -0.0118166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.97866322
  Ewald energy   TEWEN  =     -4912.12176520
  -Hartree energ DENC   =    -64625.67858609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79547607
  PAW double counting   =     84579.82300729   -92013.37337411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21803.36003492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65977215 eV

  energy without entropy =    -1006.65977215  energy(sigma->0) =    -1006.65977215


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8158: real time      1.8200
    TRIAL :  cpu time      1.8898: real time      1.8944
    CORREC:  cpu time      3.1657: real time      3.1734
    CHARGE:  cpu time      0.1718: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.5028: real time      7.5211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8196804E-04  (-0.2014340E-05)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.2801777 magnetization      -0.0118538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.97866322
  Ewald energy   TEWEN  =     -4912.12176520
  -Hartree energ DENC   =    -64626.38005224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84534891
  PAW double counting   =     84577.66438014   -92011.30524753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.61802301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65985411 eV

  energy without entropy =    -1006.65985411  energy(sigma->0) =    -1006.65985411


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




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


    POTLOK:  cpu time      0.5071: real time      0.5083
    SETDIJ:  cpu time      1.8421: real time      1.8465
    TRIAL :  cpu time      1.9118: real time      1.9166
    CORREC:  cpu time      3.1743: real time      3.1821
    EDDIAG:  cpu time      0.4813: real time      0.4824
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      8.0674: real time      8.0871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5349866E-06  (-0.7970522E-06)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.2801107 magnetization      -0.0118755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       979.97866322
  Ewald energy   TEWEN  =     -4912.12176520
  -Hartree energ DENC   =    -64626.40883169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84872034
  PAW double counting   =     84577.42691765   -92011.02983423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.63056526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65985358 eV

  energy without entropy =    -1006.65985358  energy(sigma->0) =    -1006.65985358


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


  average scaling for gradient   0.8155


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0728       2 -53.6138       3 -53.6421       4 -55.0914       5 -55.0947
       6 -50.9513       7 -51.6371       8 -51.0337       9 -51.6251      10-104.3628
      11-105.3277      12-105.3478      13-104.4026      14-106.3122      15-105.3249
      16-105.2286      17-105.7380      18-105.4254      19-105.3250      20-105.7397
      21-105.1899      22-105.1989      23-106.4425      24 -85.3720      25 -85.5365
      26 -86.5948      27 -85.0045      28 -85.5085      29 -85.4830      30 -85.2822
      31 -84.9439      32 -86.5892      33 -85.5067      34 -84.9069      35 -85.4371
      36 -84.9339      37 -84.9584      38-124.8525      39-123.2352      40-125.5160
      41-125.4693      42-127.4588      43-125.6086      44-125.0552      45-124.9255
      46-124.8007      47-123.3524      48-127.4554      49-125.4245      50-125.3902
      51-125.5187      52-126.0203      53-124.8993      54-125.0787      55-125.5888
      56-125.1871      57-122.9777      58-126.1852      59-125.5986      60-127.3656
      61-125.4399      62-125.3712      63-123.6844      64-125.0093      65-125.4431
      66-123.6634      67-125.4060      68-125.0015      69-126.2377      70-125.4643
      71-127.3617      72-125.1041      73-123.0469      74-125.1381      75-123.1428
      76-125.2786      77-126.3897      78-126.8235      79-126.8240      80-125.0883
      81-123.2805      82-123.2374      83-125.3380      84-126.4300      85-123.1998
      86-125.1823      87-125.5518      88-125.5738      89-126.0018      90-126.0150
      91-125.4332      92-125.9475      93-123.2091      94-125.6940      95-126.9666
      96-125.5695      97-123.5636      98-124.8472      99-125.3024     100-126.3954
     101-125.0588     102-126.3899     103-126.9811     104-124.8572     105-125.9190
     106-123.2761     107-125.5507     108-123.5484     109-125.7527
 
 
 
 E-fermi :   1.1970     XC(G=0):  -6.5997     alpha+bet : -6.0206

 Fermi energy:         1.1969589774

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0482      1.00000
      2    -141.0421      1.00000
      3    -139.5869      1.00000
      4    -139.5582      1.00000
      5    -137.5691      1.00000
      6    -137.5573      1.00000
      7    -136.9668      1.00000
      8    -136.8848      1.00000
      9    -113.3787      1.00000
     10    -107.2670      1.00000
     11    -107.1363      1.00000
     12    -106.5620      1.00000
     13    -106.5617      1.00000
     14    -106.2495      1.00000
     15    -106.1720      1.00000
     16    -106.1513      1.00000
     17    -106.1501      1.00000
     18    -106.1491      1.00000
     19    -106.0491      1.00000
     20    -106.0246      1.00000
     21    -106.0098      1.00000
     22    -105.2244      1.00000
     23    -105.1832      1.00000
     24     -95.2906      1.00000
     25     -95.2838      1.00000
     26     -95.2676      1.00000
     27     -95.2653      1.00000
     28     -95.2447      1.00000
     29     -95.2382      1.00000
     30     -93.8174      1.00000
     31     -93.8153      1.00000
     32     -93.7886      1.00000
     33     -93.7863      1.00000
     34     -93.7827      1.00000
     35     -93.7533      1.00000
     36     -91.8368      1.00000
     37     -91.8267      1.00000
     38     -91.7638      1.00000
     39     -91.7543      1.00000
     40     -91.7524      1.00000
     41     -91.7429      1.00000
     42     -91.1940      1.00000
     43     -91.1811      1.00000
     44     -91.1709      1.00000
     45     -91.1095      1.00000
     46     -91.0983      1.00000
     47     -91.0901      1.00000
     48     -69.3306      1.00000
     49     -69.3043      1.00000
     50     -69.2639      1.00000
     51     -67.0159      1.00000
     52     -66.9969      1.00000
     53     -66.9764      1.00000
     54     -66.8847      1.00000
     55     -66.8584      1.00000
     56     -66.8534      1.00000
     57     -66.3381      1.00000
     58     -66.3369      1.00000
     59     -66.2939      1.00000
     60     -66.2931      1.00000
     61     -66.2408      1.00000
     62     -66.2392      1.00000
     63     -66.0065      1.00000
     64     -65.9919      1.00000
     65     -65.9344      1.00000
     66     -65.9256      1.00000
     67     -65.9108      1.00000
     68     -65.9094      1.00000
     69     -65.9043      1.00000
     70     -65.9014      1.00000
     71     -65.8973      1.00000
     72     -65.8908      1.00000
     73     -65.8867      1.00000
     74     -65.8666      1.00000
     75     -65.8452      1.00000
     76     -65.8358      1.00000
     77     -65.8328      1.00000
     78     -65.8182      1.00000
     79     -65.7975      1.00000
     80     -65.7795      1.00000
     81     -65.7756      1.00000
     82     -65.7714      1.00000
     83     -65.7578      1.00000
     84     -65.7174      1.00000
     85     -65.7095      1.00000
     86     -65.6782      1.00000
     87     -64.9952      1.00000
     88     -64.9565      1.00000
     89     -64.9551      1.00000
     90     -64.9179      1.00000
     91     -64.9074      1.00000
     92     -64.8642      1.00000
     93     -26.2345      1.00000
     94     -25.8785      1.00000
     95     -25.2151      1.00000
     96     -25.0818      1.00000
     97     -24.8792      1.00000
     98     -24.8476      1.00000
     99     -24.8403      1.00000
    100     -24.7937      1.00000
    101     -24.5629      1.00000
    102     -24.4398      1.00000
    103     -24.4176      1.00000
    104     -24.3757      1.00000
    105     -24.2790      1.00000
    106     -24.2513      1.00000
    107     -24.2200      1.00000
    108     -23.9046      1.00000
    109     -23.7850      1.00000
    110     -23.4499      1.00000
    111     -23.1783      1.00000
    112     -23.1418      1.00000
    113     -23.1275      1.00000
    114     -23.1060      1.00000
    115     -22.9857      1.00000
    116     -22.9527      1.00000
    117     -22.9347      1.00000
    118     -22.9202      1.00000
    119     -22.4272      1.00000
    120     -22.4119      1.00000
    121     -22.3704      1.00000
    122     -22.3229      1.00000
    123     -22.2896      1.00000
    124     -22.2847      1.00000
    125     -22.2448      1.00000
    126     -22.2178      1.00000
    127     -22.2001      1.00000
    128     -22.1952      1.00000
    129     -22.1805      1.00000
    130     -22.1504      1.00000
    131     -22.1241      1.00000
    132     -22.0850      1.00000
    133     -22.0670      1.00000
    134     -22.0520      1.00000
    135     -22.0386      1.00000
    136     -22.0265      1.00000
    137     -21.9565      1.00000
    138     -21.9325      1.00000
    139     -21.8256      1.00000
    140     -21.7834      1.00000
    141     -21.7694      1.00000
    142     -21.7284      1.00000
    143     -21.7043      1.00000
    144     -21.6649      1.00000
    145     -21.6487      1.00000
    146     -21.6279      1.00000
    147     -21.6128      1.00000
    148     -21.5896      1.00000
    149     -21.4719      1.00000
    150     -21.4413      1.00000
    151     -20.5746      1.00000
    152     -20.4972      1.00000
    153     -20.4455      1.00000
    154     -20.4078      1.00000
    155     -19.8384      1.00000
    156     -19.8136      1.00000
    157     -19.5893      1.00000
    158     -19.5440      1.00000
    159     -19.4321      1.00000
    160     -19.3690      1.00000
    161     -19.3536      1.00000
    162     -19.2951      1.00000
    163     -19.2298      1.00000
    164     -19.1570      1.00000
    165     -14.7590      1.00000
    166     -13.8665      1.00000
    167     -13.5568      1.00000
    168     -13.1562      1.00000
    169     -13.0379      1.00000
    170     -12.8330      1.00000
    171     -12.5952      1.00000
    172     -12.5585      1.00000
    173     -12.1557      1.00000
    174     -11.9616      1.00000
    175     -11.9384      1.00000
    176     -11.7926      1.00000
    177     -11.7501      1.00000
    178     -11.6366      1.00000
    179     -11.5562      1.00000
    180     -11.3679      1.00000
    181     -11.1060      1.00000
    182     -10.8757      1.00000
    183     -10.6037      1.00000
    184     -10.4490      1.00000
    185     -10.4391      1.00000
    186     -10.3659      1.00000
    187     -10.2455      1.00000
    188     -10.0751      1.00000
    189     -10.0637      1.00000
    190      -9.9772      1.00000
    191      -9.8682      1.00000
    192      -9.7641      1.00000
    193      -9.7101      1.00000
    194      -9.6688      1.00000
    195      -9.6173      1.00000
    196      -9.6017      1.00000
    197      -9.5499      1.00000
    198      -9.5274      1.00000
    199      -9.3899      1.00000
    200      -9.3408      1.00000
    201      -9.3106      1.00000
    202      -9.2942      1.00000
    203      -9.2002      1.00000
    204      -9.1517      1.00000
    205      -9.0825      1.00000
    206      -8.9985      1.00000
    207      -8.9113      1.00000
    208      -8.8905      1.00000
    209      -8.8691      1.00000
    210      -8.8386      1.00000
    211      -8.7566      1.00000
    212      -8.6970      1.00000
    213      -8.6816      1.00000
    214      -8.5993      1.00000
    215      -8.5552      1.00000
    216      -8.5423      1.00000
    217      -8.4829      1.00000
    218      -8.4229      1.00000
    219      -8.3602      1.00000
    220      -8.3339      1.00000
    221      -8.3017      1.00000
    222      -8.2387      1.00000
    223      -8.1249      1.00000
    224      -8.0416      1.00000
    225      -7.9628      1.00000
    226      -7.9147      1.00000
    227      -7.8618      1.00000
    228      -7.5023      1.00000
    229      -7.4857      1.00000
    230      -7.4593      1.00000
    231      -7.4506      1.00000
    232      -7.2116      1.00000
    233      -7.1596      1.00000
    234      -7.1080      1.00000
    235      -7.0964      1.00000
    236      -7.0449      1.00000
    237      -7.0182      1.00000
    238      -6.9450      1.00000
    239      -6.9088      1.00000
    240      -6.8654      1.00000
    241      -6.8374      1.00000
    242      -6.7006      1.00000
    243      -6.6657      1.00000
    244      -6.6454      1.00000
    245      -6.6188      1.00000
    246      -6.5492      1.00000
    247      -6.5298      1.00000
    248      -6.4737      1.00000
    249      -6.4110      1.00000
    250      -6.3436      1.00000
    251      -6.3278      1.00000
    252      -6.3173      1.00000
    253      -6.2925      1.00000
    254      -6.2757      1.00000
    255      -6.2091      1.00000
    256      -6.1864      1.00000
    257      -6.1705      1.00000
    258      -6.1178      1.00000
    259      -6.1024      1.00000
    260      -6.0888      1.00000
    261      -6.0681      1.00000
    262      -6.0375      1.00000
    263      -6.0340      1.00000
    264      -6.0053      1.00000
    265      -5.9878      1.00000
    266      -5.9438      1.00000
    267      -5.9159      1.00000
    268      -5.9065      1.00000
    269      -5.8891      1.00000
    270      -5.8571      1.00000
    271      -5.8144      1.00000
    272      -5.7928      1.00000
    273      -5.7504      1.00000
    274      -5.7001      1.00000
    275      -5.6863      1.00000
    276      -5.6752      1.00000
    277      -5.6649      1.00000
    278      -5.6505      1.00000
    279      -5.6373      1.00000
    280      -5.6247      1.00000
    281      -5.6025      1.00000
    282      -5.5983      1.00000
    283      -5.5777      1.00000
    284      -5.5239      1.00000
    285      -5.5016      1.00000
    286      -5.4932      1.00000
    287      -5.4761      1.00000
    288      -5.4484      1.00000
    289      -5.4122      1.00000
    290      -5.4052      1.00000
    291      -5.3697      1.00000
    292      -5.3462      1.00000
    293      -5.3422      1.00000
    294      -5.2896      1.00000
    295      -5.2437      1.00000
    296      -5.2333      1.00000
    297      -5.2048      1.00000
    298      -5.1968      1.00000
    299      -5.1597      1.00000
    300      -5.1392      1.00000
    301      -5.1188      1.00000
    302      -5.0721      1.00000
    303      -5.0467      1.00000
    304      -4.9827      1.00000
    305      -4.9536      1.00000
    306      -4.9449      1.00000
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    520       9.5294      0.00000
 Fermi energy:         1.1969589774

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0480      1.00000
      2    -141.0421      1.00000
      3    -139.5869      1.00000
      4    -139.5583      1.00000
      5    -137.5691      1.00000
      6    -137.5574      1.00000
      7    -136.9668      1.00000
      8    -136.8848      1.00000
      9    -113.3555      1.00000
     10    -107.2668      1.00000
     11    -107.1363      1.00000
     12    -106.5620      1.00000
     13    -106.5617      1.00000
     14    -106.2495      1.00000
     15    -106.1720      1.00000
     16    -106.1513      1.00000
     17    -106.1501      1.00000
     18    -106.1491      1.00000
     19    -106.0491      1.00000
     20    -106.0246      1.00000
     21    -106.0098      1.00000
     22    -105.2244      1.00000
     23    -105.1832      1.00000
     24     -95.2907      1.00000
     25     -95.2838      1.00000
     26     -95.2676      1.00000
     27     -95.2652      1.00000
     28     -95.2447      1.00000
     29     -95.2381      1.00000
     30     -93.8174      1.00000
     31     -93.8153      1.00000
     32     -93.7886      1.00000
     33     -93.7863      1.00000
     34     -93.7826      1.00000
     35     -93.7533      1.00000
     36     -91.8368      1.00000
     37     -91.8267      1.00000
     38     -91.7638      1.00000
     39     -91.7543      1.00000
     40     -91.7524      1.00000
     41     -91.7429      1.00000
     42     -91.1940      1.00000
     43     -91.1810      1.00000
     44     -91.1708      1.00000
     45     -91.1095      1.00000
     46     -91.0983      1.00000
     47     -91.0901      1.00000
     48     -69.2868      1.00000
     49     -69.2559      1.00000
     50     -69.2369      1.00000
     51     -67.0155      1.00000
     52     -66.9966      1.00000
     53     -66.9761      1.00000
     54     -66.8847      1.00000
     55     -66.8584      1.00000
     56     -66.8534      1.00000
     57     -66.3381      1.00000
     58     -66.3369      1.00000
     59     -66.2938      1.00000
     60     -66.2930      1.00000
     61     -66.2407      1.00000
     62     -66.2392      1.00000
     63     -66.0065      1.00000
     64     -65.9919      1.00000
     65     -65.9344      1.00000
     66     -65.9255      1.00000
     67     -65.9108      1.00000
     68     -65.9094      1.00000
     69     -65.9043      1.00000
     70     -65.9013      1.00000
     71     -65.8973      1.00000
     72     -65.8908      1.00000
     73     -65.8867      1.00000
     74     -65.8666      1.00000
     75     -65.8452      1.00000
     76     -65.8358      1.00000
     77     -65.8327      1.00000
     78     -65.8182      1.00000
     79     -65.7974      1.00000
     80     -65.7794      1.00000
     81     -65.7756      1.00000
     82     -65.7714      1.00000
     83     -65.7577      1.00000
     84     -65.7174      1.00000
     85     -65.7095      1.00000
     86     -65.6781      1.00000
     87     -64.9952      1.00000
     88     -64.9565      1.00000
     89     -64.9551      1.00000
     90     -64.9179      1.00000
     91     -64.9074      1.00000
     92     -64.8642      1.00000
     93     -26.2324      1.00000
     94     -25.8766      1.00000
     95     -25.2137      1.00000
     96     -25.0804      1.00000
     97     -24.8775      1.00000
     98     -24.8470      1.00000
     99     -24.8394      1.00000
    100     -24.7936      1.00000
    101     -24.5452      1.00000
    102     -24.4397      1.00000
    103     -24.4174      1.00000
    104     -24.3738      1.00000
    105     -24.2782      1.00000
    106     -24.2513      1.00000
    107     -24.2200      1.00000
    108     -23.9021      1.00000
    109     -23.7827      1.00000
    110     -23.4471      1.00000
    111     -23.1752      1.00000
    112     -23.1407      1.00000
    113     -23.1244      1.00000
    114     -23.1057      1.00000
    115     -22.9844      1.00000
    116     -22.9520      1.00000
    117     -22.9337      1.00000
    118     -22.9187      1.00000
    119     -22.4251      1.00000
    120     -22.4108      1.00000
    121     -22.3465      1.00000
    122     -22.3194      1.00000
    123     -22.2872      1.00000
    124     -22.2815      1.00000
    125     -22.2429      1.00000
    126     -22.2169      1.00000
    127     -22.1983      1.00000
    128     -22.1911      1.00000
    129     -22.1787      1.00000
    130     -22.1479      1.00000
    131     -22.1196      1.00000
    132     -22.0841      1.00000
    133     -22.0643      1.00000
    134     -22.0493      1.00000
    135     -22.0349      1.00000
    136     -22.0258      1.00000
    137     -21.9508      1.00000
    138     -21.9300      1.00000
    139     -21.8247      1.00000
    140     -21.7830      1.00000
    141     -21.7693      1.00000
    142     -21.7281      1.00000
    143     -21.7041      1.00000
    144     -21.6649      1.00000
    145     -21.6485      1.00000
    146     -21.6278      1.00000
    147     -21.6128      1.00000
    148     -21.5896      1.00000
    149     -21.4719      1.00000
    150     -21.4413      1.00000
    151     -20.5743      1.00000
    152     -20.4972      1.00000
    153     -20.4455      1.00000
    154     -20.4078      1.00000
    155     -19.8383      1.00000
    156     -19.8136      1.00000
    157     -19.5893      1.00000
    158     -19.5440      1.00000
    159     -19.4319      1.00000
    160     -19.3685      1.00000
    161     -19.3535      1.00000
    162     -19.2950      1.00000
    163     -19.2296      1.00000
    164     -19.1570      1.00000
    165     -14.7572      1.00000
    166     -13.8651      1.00000
    167     -13.5546      1.00000
    168     -13.1559      1.00000
    169     -13.0376      1.00000
    170     -12.8319      1.00000
    171     -12.5924      1.00000
    172     -12.5577      1.00000
    173     -12.1498      1.00000
    174     -11.9609      1.00000
    175     -11.9373      1.00000
    176     -11.7883      1.00000
    177     -11.7479      1.00000
    178     -11.6363      1.00000
    179     -11.5527      1.00000
    180     -11.3658      1.00000
    181     -11.1052      1.00000
    182     -10.8744      1.00000
    183     -10.5997      1.00000
    184     -10.4476      1.00000
    185     -10.4385      1.00000
    186     -10.3641      1.00000
    187     -10.2448      1.00000
    188     -10.0729      1.00000
    189     -10.0617      1.00000
    190      -9.9758      1.00000
    191      -9.8610      1.00000
    192      -9.7638      1.00000
    193      -9.7080      1.00000
    194      -9.6663      1.00000
    195      -9.6163      1.00000
    196      -9.5991      1.00000
    197      -9.5494      1.00000
    198      -9.5270      1.00000
    199      -9.3883      1.00000
    200      -9.3394      1.00000
    201      -9.3051      1.00000
    202      -9.2922      1.00000
    203      -9.1925      1.00000
    204      -9.1489      1.00000
    205      -9.0818      1.00000
    206      -8.9969      1.00000
    207      -8.9109      1.00000
    208      -8.8847      1.00000
    209      -8.8679      1.00000
    210      -8.8379      1.00000
    211      -8.7490      1.00000
    212      -8.6947      1.00000
    213      -8.6801      1.00000
    214      -8.5984      1.00000
    215      -8.5527      1.00000
    216      -8.5419      1.00000
    217      -8.4804      1.00000
    218      -8.4226      1.00000
    219      -8.3594      1.00000
    220      -8.3337      1.00000
    221      -8.3003      1.00000
    222      -8.2384      1.00000
    223      -8.1247      1.00000
    224      -8.0409      1.00000
    225      -7.9600      1.00000
    226      -7.9144      1.00000
    227      -7.8597      1.00000
    228      -7.5021      1.00000
    229      -7.4844      1.00000
    230      -7.4579      1.00000
    231      -7.4493      1.00000
    232      -7.2094      1.00000
    233      -7.1563      1.00000
    234      -7.1065      1.00000
    235      -7.0867      1.00000
    236      -7.0174      1.00000
    237      -7.0110      1.00000
    238      -6.9385      1.00000
    239      -6.8999      1.00000
    240      -6.8510      1.00000
    241      -6.8362      1.00000
    242      -6.6984      1.00000
    243      -6.6577      1.00000
    244      -6.6408      1.00000
    245      -6.6174      1.00000
    246      -6.5458      1.00000
    247      -6.5225      1.00000
    248      -6.4719      1.00000
    249      -6.4100      1.00000
    250      -6.3418      1.00000
    251      -6.3261      1.00000
    252      -6.3127      1.00000
    253      -6.2920      1.00000
    254      -6.2749      1.00000
    255      -6.2079      1.00000
    256      -6.1851      1.00000
    257      -6.1678      1.00000
    258      -6.1154      1.00000
    259      -6.1016      1.00000
    260      -6.0876      1.00000
    261      -6.0648      1.00000
    262      -6.0317      1.00000
    263      -6.0270      1.00000
    264      -6.0034      1.00000
    265      -5.9849      1.00000
    266      -5.9319      1.00000
    267      -5.9142      1.00000
    268      -5.9050      1.00000
    269      -5.8873      1.00000
    270      -5.8544      1.00000
    271      -5.8130      1.00000
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    273      -5.7493      1.00000
    274      -5.6995      1.00000
    275      -5.6842      1.00000
    276      -5.6732      1.00000
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    278      -5.6498      1.00000
    279      -5.6366      1.00000
    280      -5.6233      1.00000
    281      -5.5995      1.00000
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    300      -5.1378      1.00000
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    375      -2.0668      1.00000
    376      -1.9941      1.00000
    377      -1.9730      1.00000
    378      -1.9424      1.00000
    379      -1.8849      1.00000
    380      -1.8705      1.00000
    381       0.1251      1.00000
    382       0.1475      1.00000
    383       0.1587      1.00000
    384       0.1852      1.00000
    385       0.3494      1.00000
    386       2.1516      0.00000
    387       3.3512      0.00000
    388       3.9397      0.00000
    389       4.1628      0.00000
    390       4.4412      0.00000
    391       4.4527      0.00000
    392       4.5885      0.00000
    393       4.8289      0.00000
    394       4.9085      0.00000
    395       4.9966      0.00000
    396       5.2475      0.00000
    397       5.2620      0.00000
    398       5.3506      0.00000
    399       5.3859      0.00000
    400       5.4555      0.00000
    401       5.4681      0.00000
    402       5.5042      0.00000
    403       5.5668      0.00000
    404       5.7012      0.00000
    405       5.7034      0.00000
    406       5.7519      0.00000
    407       5.7908      0.00000
    408       5.8057      0.00000
    409       5.8633      0.00000
    410       5.9237      0.00000
    411       5.9646      0.00000
    412       6.1429      0.00000
    413       6.1773      0.00000
    414       6.2048      0.00000
    415       6.2669      0.00000
    416       6.2766      0.00000
    417       6.3440      0.00000
    418       6.3775      0.00000
    419       6.4609      0.00000
    420       6.5347      0.00000
    421       6.6034      0.00000
    422       6.6280      0.00000
    423       6.6576      0.00000
    424       6.7098      0.00000
    425       6.7670      0.00000
    426       6.7879      0.00000
    427       6.8164      0.00000
    428       6.8403      0.00000
    429       6.8893      0.00000
    430       6.9049      0.00000
    431       6.9394      0.00000
    432       6.9906      0.00000
    433       7.0305      0.00000
    434       7.0459      0.00000
    435       7.0739      0.00000
    436       7.1055      0.00000
    437       7.1219      0.00000
    438       7.1355      0.00000
    439       7.1555      0.00000
    440       7.1816      0.00000
    441       7.2489      0.00000
    442       7.2663      0.00000
    443       7.2781      0.00000
    444       7.2914      0.00000
    445       7.3342      0.00000
    446       7.3547      0.00000
    447       7.4053      0.00000
    448       7.4122      0.00000
    449       7.4315      0.00000
    450       7.4365      0.00000
    451       7.4423      0.00000
    452       7.4758      0.00000
    453       7.5014      0.00000
    454       7.5491      0.00000
    455       7.5682      0.00000
    456       7.6131      0.00000
    457       7.6648      0.00000
    458       7.6733      0.00000
    459       7.7062      0.00000
    460       7.7214      0.00000
    461       7.7348      0.00000
    462       7.7698      0.00000
    463       7.7910      0.00000
    464       7.8206      0.00000
    465       7.8343      0.00000
    466       7.8667      0.00000
    467       7.9154      0.00000
    468       7.9214      0.00000
    469       7.9474      0.00000
    470       7.9745      0.00000
    471       8.0076      0.00000
    472       8.0171      0.00000
    473       8.0511      0.00000
    474       8.0693      0.00000
    475       8.0988      0.00000
    476       8.1176      0.00000
    477       8.1333      0.00000
    478       8.1804      0.00000
    479       8.2090      0.00000
    480       8.2594      0.00000
    481       8.2868      0.00000
    482       8.3155      0.00000
    483       8.3600      0.00000
    484       8.3999      0.00000
    485       8.4331      0.00000
    486       8.4430      0.00000
    487       8.4587      0.00000
    488       8.4928      0.00000
    489       8.5210      0.00000
    490       8.5440      0.00000
    491       8.5754      0.00000
    492       8.6192      0.00000
    493       8.6569      0.00000
    494       8.6682      0.00000
    495       8.6749      0.00000
    496       8.7524      0.00000
    497       8.7561      0.00000
    498       8.7738      0.00000
    499       8.8164      0.00000
    500       8.8792      0.00000
    501       8.9146      0.00000
    502       8.9485      0.00000
    503       8.9713      0.00000
    504       8.9901      0.00000
    505       9.0213      0.00000
    506       9.0662      0.00000
    507       9.1023      0.00000
    508       9.1444      0.00000
    509       9.1670      0.00000
    510       9.1979      0.00000
    511       9.2481      0.00000
    512       9.3021      0.00000
    513       9.3153      0.00000
    514       9.3289      0.00000
    515       9.3861      0.00000
    516       9.4206      0.00000
    517       9.4578      0.00000
    518       9.4840      0.00000
    519       9.4955      0.00000
    520       9.5416      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.024  15.930 -16.242   0.006   0.049  -0.009   0.005   0.043
 15.930   3.731  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.242  -6.566  15.470   0.000   0.016  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.834   0.001   0.023 -63.510   0.001
  0.049  -0.012   0.016   0.001 -72.826  -0.041   0.001 -63.502
 -0.009   0.005  -0.007   0.023  -0.041 -72.857   0.019  -0.035
  0.005  -0.000  -0.001 -63.510   0.001   0.019 -55.433   0.001
  0.043  -0.011   0.007   0.001 -63.502  -0.035   0.001 -55.427
 -0.009   0.005  -0.001   0.019  -0.035 -63.529   0.016  -0.029
  0.003  -0.002  -0.003   8.858  -0.001   0.012   5.248   0.002
  0.051   0.007  -0.039  -0.001   8.861  -0.023   0.002   5.248
 -0.024  -0.008   0.032   0.012  -0.023   8.845   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.046   0.006  -0.002   0.039   0.006
  0.013  -0.002   0.013  -0.002   0.051   0.008  -0.001   0.045
 -0.046   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.008
 -0.012   0.003   0.002  -0.004   0.000  -0.013  -0.002  -0.000
 -0.016   0.007  -0.026   0.012  -0.005  -0.001   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.017   0.005  -0.040  -0.002   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.020  -0.044  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.025
 -0.015   0.023  -0.019   0.011  -0.029   0.042   0.011  -0.029
 -0.015  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.000  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.011   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.981  15.913 -16.261   0.009   0.038  -0.003   0.008   0.032
 15.913   3.758  -6.483  -0.003  -0.006   0.001  -0.002  -0.004
-16.261  -6.483  15.933   0.006  -0.014   0.015   0.004  -0.009
  0.009  -0.003   0.006 -72.814   0.008   0.000 -63.499   0.004
  0.038  -0.006  -0.014   0.008 -72.819   0.002   0.004 -63.498
 -0.003   0.001   0.015   0.000   0.002 -72.823   0.004  -0.005
  0.008  -0.002   0.004 -63.499   0.004   0.004 -55.424   0.001
  0.032  -0.004  -0.009   0.004 -63.498  -0.005   0.001 -55.419
 -0.002   0.001   0.010   0.004  -0.005 -63.504   0.006  -0.010
  0.011   0.003  -0.006   8.841   0.037  -0.036   5.248   0.039
  0.015  -0.006   0.026   0.037   8.786   0.072   0.039   5.187
  0.000   0.001  -0.012  -0.036   0.072   8.814  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.012  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.037   0.009
  0.001   0.013  -0.015  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.000  -0.001  -0.012   0.000  -0.001
  0.027  -0.008  -0.036   0.008   0.002  -0.008   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.029
 -0.054   0.017   0.070   0.002   0.005  -0.026   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.037  -0.017   0.009  -0.006  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.000   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.020   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.034   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.017  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.052  -0.030  -0.006   0.059
  0.001  -0.002   0.000   0.001  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.001   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.058  -0.001  -0.028  -0.138   0.089   0.030   0.147  -0.095  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.176
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.060  -0.083   0.082  -0.085   0.088  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.224  -0.181   0.088  -0.260   0.193  -0.002   0.008  -0.005  -0.053   0.039   0.041   0.080
 -0.000   0.089  -0.001   0.082  -0.181   2.143  -0.087   0.193  -0.174   0.002  -0.005   0.005   0.030  -0.056   0.039  -0.030
 -0.000   0.030   0.000  -0.085   0.088  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.088  -0.260   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.095   0.001  -0.087   0.193  -0.174   0.092  -0.206   0.211  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.033
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.005  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.001  -0.053   0.030   0.001   0.058  -0.032  -0.000  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.039  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.996   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.176  -0.000  -0.058   0.080  -0.030   0.063  -0.087   0.033  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.007   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.815  -0.001   0.037  -0.276   0.191  -0.040   0.301  -0.208   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.037  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.191  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.208   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.062  -0.001   0.002  -0.002  -0.023   0.020   0.005   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.004  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.005   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.004   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2654: real time      0.2660
    STRESS:  cpu time      2.9419: real time      2.9489
    FORCOR:  cpu time      0.5050: real time      0.5062
    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   979.97866   979.97866   979.97866
  Ewald    -817.19613  -427.45939 -3667.80819  -140.61039 -1289.22485  -760.58026
  Hartree 22229.03682 22669.36764 19728.05315  -148.71892 -1102.67155  -658.99311
  E(xc)   -4580.71545 -4580.14022 -4579.66959    -0.13884     0.02432    -0.22872
  Local  -36777.16844-37620.09791-31430.81618   290.43468  2390.41939  1413.92751
  n-local   435.18508   422.45496   417.17120    -0.73884    -1.25448     2.89352
  augment  3756.42861  3759.11718  3758.50413    -0.64821     0.17005     0.25748
  Kinetic 14773.70263 14796.02609 14793.89261     0.39398     2.54068     2.71359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.74821    -0.75300    -0.69421    -0.02654     0.00356    -0.00998
  in kB      -0.51321    -0.51650    -0.47617    -0.01821     0.00244    -0.00685
  external pressure =       -0.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.80
      direct lattice vectors                 reciprocal lattice vectors
    13.606488434  0.019852773  0.059234706     0.073432868  0.042041760  0.000031822
    -6.785887321 11.852762017 -0.119529475    -0.000126058  0.084303425  0.000701478
     0.062619743 -0.120330193 14.472505945    -0.000301595  0.000524195  0.069102197

  length of vectors
    13.606631853 13.658349880 14.473141639     0.084616173  0.084306437  0.069104844


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.869E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.435E+01 -.664E+00 -.762E+01
   0.285E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.780E+01 0.316E+00 -.225E+01
   -.313E+03 0.965E+02 -.221E+03   0.306E+03 -.961E+02 0.218E+03   0.776E+01 -.423E+00 0.276E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.115E+01 -.195E+01 -.201E+01
   0.313E+03 0.203E+03 -.111E+03   -.312E+03 -.205E+03 0.109E+03   -.109E+01 0.196E+01 0.202E+01
   -.373E+02 -.247E+03 -.269E+03   0.364E+02 0.247E+03 0.269E+03   0.932E+00 -.612E+00 -.484E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.196E+03   0.704E+01 -.176E+01 0.466E+00
   0.324E+02 0.311E+03 0.293E+03   -.317E+02 -.312E+03 -.294E+03   -.655E+00 0.778E+00 0.431E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.682E+01 0.191E+01 -.425E+00
   -.211E+03 -.925E+02 0.132E+03   0.214E+03 0.946E+02 -.138E+03   -.311E+01 -.218E+01 0.576E+01
   -.630E+02 0.257E+03 0.252E+03   0.605E+02 -.258E+03 -.244E+03   0.252E+01 0.539E+00 -.758E+01
   0.765E+02 -.269E+03 -.275E+03   -.737E+02 0.270E+03 0.267E+03   -.281E+01 -.758E+00 0.780E+01
   0.214E+03 0.103E+03 -.147E+03   -.217E+03 -.106E+03 0.153E+03   0.299E+01 0.227E+01 -.584E+01
   -.714E+02 0.214E+03 0.200E+03   0.683E+02 -.213E+03 -.199E+03   0.306E+01 -.152E+01 -.111E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.698E+01 0.555E+01 -.146E+01
   0.535E+02 0.351E+03 0.162E+03   -.456E+02 -.351E+03 -.167E+03   -.784E+01 0.577E+00 0.462E+01
   -.184E+03 0.294E+02 -.120E+03   0.187E+03 -.361E+02 0.127E+03   -.326E+01 0.667E+01 -.740E+01
   -.324E+03 0.265E+03 -.115E+03   0.324E+03 -.268E+03 0.104E+03   0.443E-01 0.277E+01 0.112E+02
   0.301E+03 -.679E+02 0.230E+03   -.300E+03 0.695E+02 -.219E+03   -.272E+00 -.159E+01 -.110E+02
   0.217E+03 -.525E+02 0.135E+03   -.221E+03 0.592E+02 -.143E+03   0.379E+01 -.674E+01 0.715E+01
   -.404E+02 -.295E+03 -.156E+03   0.322E+02 0.296E+03 0.160E+03   0.822E+01 -.380E+00 -.459E+01
   0.202E+03 0.173E+03 -.219E+03   -.195E+03 -.167E+03 0.218E+03   -.711E+01 -.565E+01 0.172E+01
   -.843E+02 -.421E+03 -.513E+02   0.872E+02 0.423E+03 0.504E+02   -.289E+01 -.117E+01 0.936E+00
   0.105E+03 0.311E+02 -.674E+02   -.104E+03 -.274E+02 0.667E+02   -.779E+00 -.384E+01 0.729E+00
   0.139E+03 0.105E+03 -.650E+02   -.137E+03 -.110E+03 0.628E+02   -.263E+01 0.532E+01 0.229E+01
   -.210E+02 -.178E+03 -.324E+02   0.247E+02 0.179E+03 0.282E+02   -.389E+01 -.770E+00 0.437E+01
   0.863E+02 -.949E+02 0.979E+02   -.862E+02 0.955E+02 -.960E+02   -.138E+00 -.601E+00 -.195E+01
   0.104E+03 -.744E+02 0.789E+02   -.104E+03 0.733E+02 -.851E+02   -.190E+00 0.110E+01 0.649E+01
   -.819E+02 0.682E+02 -.716E+02   0.817E+02 -.672E+02 0.780E+02   0.133E+00 -.112E+01 -.666E+01
   -.210E+03 0.703E+02 -.149E+02   0.210E+03 -.715E+02 0.128E+02   -.968E+00 0.124E+01 0.216E+01
   -.572E+02 0.725E+02 -.128E+03   0.601E+02 -.689E+02 0.126E+03   -.305E+01 -.371E+01 0.247E+01
   0.773E+02 0.120E+03 0.747E+02   -.812E+02 -.121E+03 -.706E+02   0.410E+01 0.792E+00 -.419E+01
   -.957E+02 -.241E+02 0.102E+03   0.928E+02 0.290E+02 -.997E+02   0.297E+01 -.510E+01 -.233E+01
   -.995E+01 0.136E+03 0.996E+02   0.936E+01 -.133E+03 -.103E+03   0.611E+00 -.314E+01 0.328E+01
   -.132E+03 -.521E+02 0.730E+02   0.131E+03 0.484E+02 -.724E+02   0.864E+00 0.386E+01 -.646E+00
   0.535E+02 -.647E+02 0.119E+03   -.563E+02 0.611E+02 -.116E+03   0.292E+01 0.374E+01 -.234E+01
   0.294E+01 -.144E+03 -.111E+03   -.228E+01 0.141E+03 0.114E+03   -.678E+00 0.319E+01 -.307E+01
   -.181E+03 0.270E+02 -.215E+03   0.195E+03 -.611E+02 0.221E+03   -.139E+02 0.342E+02 -.594E+01
   -.208E+03 0.228E+03 -.143E+03   0.227E+03 -.244E+03 0.142E+03   -.183E+02 0.161E+02 0.101E+01
   0.732E+02 -.153E+03 -.233E+03   -.520E+02 0.167E+03 0.251E+03   -.212E+02 -.146E+02 -.181E+02
   -.108E+03 -.158E+03 0.261E+03   0.133E+03 0.153E+03 -.276E+03   -.253E+02 0.532E+01 0.151E+02
   0.236E+03 0.587E+02 0.291E+03   -.241E+03 -.466E+02 -.316E+03   0.515E+01 -.121E+02 0.250E+02
   0.629E+02 0.174E+02 -.196E+03   -.371E+02 -.497E+01 0.213E+03   -.259E+02 -.125E+02 -.172E+02
   -.150E+03 -.120E+03 0.279E+03   0.178E+03 0.108E+03 -.291E+03   -.282E+02 0.118E+02 0.120E+02
   0.322E+02 -.469E+02 -.151E+03   -.406E+02 0.510E+02 0.155E+03   0.850E+01 -.414E+01 -.350E+01
   0.176E+03 -.294E+02 0.208E+03   -.190E+03 0.635E+02 -.214E+03   0.138E+02 -.342E+02 0.623E+01
   0.190E+03 -.211E+03 0.154E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.154E+02 -.245E+01
   -.101E+03 -.123E+03 -.222E+03   0.106E+03 0.111E+03 0.247E+03   -.489E+01 0.120E+02 -.252E+02
   -.481E+02 -.991E+02 0.271E+03   0.686E+02 0.821E+02 -.293E+03   -.207E+02 0.170E+02 0.215E+02
   0.639E+02 0.110E+03 -.265E+03   -.848E+02 -.936E+02 0.287E+03   0.209E+02 -.166E+02 -.218E+02
   -.157E+02 0.155E+03 0.293E+03   -.105E+02 -.167E+03 -.311E+03   0.263E+02 0.118E+02 0.183E+02
   -.102E+03 0.119E+02 -.422E+02   0.790E+02 -.609E+01 0.539E+02   0.231E+02 -.586E+01 -.117E+02
   -.363E+02 0.478E+02 0.141E+03   0.449E+02 -.525E+02 -.144E+03   -.859E+01 0.471E+01 0.329E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.109E+03 0.300E+03   0.279E+02 -.118E+02 -.121E+02
   -.779E+02 0.131E+03 0.233E+03   0.565E+02 -.145E+03 -.250E+03   0.215E+02 0.140E+02 0.171E+02
   -.167E+03 -.208E+03 0.334E+02   0.154E+03 0.226E+03 -.201E+02   0.127E+02 -.187E+02 -.133E+02
   -.837E+02 -.123E+03 -.194E+03   0.822E+02 0.124E+03 0.206E+03   0.159E+01 -.964E+00 -.128E+02
   0.368E+03 -.780E+02 0.155E+03   -.396E+03 0.639E+02 -.157E+03   0.279E+02 0.141E+02 0.249E+01
   -.191E+03 0.301E+03 0.408E+02   0.214E+03 -.311E+03 -.268E+02   -.233E+02 0.981E+01 -.141E+02
   -.313E+03 -.332E+03 0.805E+02   0.323E+03 0.362E+03 -.742E+02   -.960E+01 -.300E+02 -.635E+01
   0.395E+03 0.148E+02 0.338E+02   -.422E+03 -.340E+02 -.215E+02   0.269E+02 0.192E+02 -.124E+02
   -.227E+03 0.252E+03 0.154E+03   0.264E+03 -.261E+03 -.157E+03   -.374E+02 0.862E+01 0.309E+01
   0.456E+03 0.420E+02 -.123E+03   -.479E+03 -.454E+02 0.132E+03   0.224E+02 0.341E+01 -.865E+01
   -.346E+01 0.354E+03 -.152E+03   0.200E+02 -.369E+03 0.179E+03   -.166E+02 0.145E+02 -.264E+02
   0.676E+02 -.370E+03 0.316E+01   -.906E+02 0.380E+03 -.157E+02   0.230E+02 -.106E+02 0.126E+02
   -.427E+03 -.425E+02 0.120E+03   0.449E+03 0.455E+02 -.129E+03   -.218E+02 -.301E+01 0.900E+01
   0.246E+03 -.274E+03 -.160E+03   -.283E+03 0.283E+03 0.163E+03   0.372E+02 -.905E+01 -.276E+01
   -.395E+01 -.329E+03 0.143E+03   -.124E+02 0.344E+03 -.170E+03   0.164E+02 -.147E+02 0.267E+02
   -.399E+03 0.647E+02 -.171E+03   0.426E+03 -.501E+02 0.174E+03   -.276E+02 -.146E+02 -.274E+01
   -.388E+03 0.694E+02 -.212E+02   0.416E+03 -.498E+02 0.109E+02   -.278E+02 -.197E+02 0.104E+02
   0.379E+03 0.294E+03 -.560E+02   -.388E+03 -.324E+03 0.500E+02   0.921E+01 0.299E+02 0.595E+01
   0.147E+03 0.197E+03 -.460E+02   -.134E+03 -.217E+03 0.330E+02   -.129E+02 0.193E+02 0.131E+02
   0.824E+02 0.137E+03 0.187E+03   -.805E+02 -.138E+03 -.200E+03   -.189E+01 0.832E+00 0.128E+02
   0.842E+02 -.326E+03 -.255E+03   -.638E+02 0.347E+03 0.267E+03   -.205E+02 -.217E+02 -.124E+02
   -.840E+02 -.292E+03 -.400E+03   0.892E+02 0.305E+03 0.421E+03   -.523E+01 -.136E+02 -.207E+02
   0.195E+03 0.153E+03 -.298E+03   -.221E+03 -.140E+03 0.318E+03   0.262E+02 -.133E+02 -.202E+02
   -.139E+02 0.170E+03 0.328E+03   -.109E+02 -.177E+03 -.353E+03   0.248E+02 0.663E+01 0.245E+02
   0.560E+00 -.204E+03 0.392E+03   0.236E+01 0.202E+03 -.422E+03   -.293E+01 0.242E+01 0.301E+02
   0.113E+03 0.262E+03 -.337E+03   -.116E+03 -.259E+03 0.366E+03   0.353E+01 -.271E+01 -.297E+02
   -.865E+02 0.310E+03 0.236E+03   0.660E+02 -.331E+03 -.248E+03   0.206E+02 0.215E+02 0.121E+02
   0.183E+03 -.417E+02 -.395E+03   -.189E+03 0.511E+02 0.415E+03   0.549E+01 -.939E+01 -.200E+02
   -.180E+03 0.455E+02 0.380E+03   0.186E+03 -.548E+02 -.400E+03   -.577E+01 0.932E+01 0.195E+02
   -.220E+03 -.171E+03 0.310E+03   0.245E+03 0.157E+03 -.332E+03   -.252E+02 0.136E+02 0.220E+02
   0.413E+02 -.315E+03 -.239E+03   -.165E+02 0.323E+03 0.262E+03   -.249E+02 -.756E+01 -.230E+02
   0.918E+02 0.319E+03 0.400E+03   -.973E+02 -.332E+03 -.421E+03   0.552E+01 0.131E+02 0.208E+02
   0.232E+03 -.527E+02 0.301E+03   -.230E+03 0.774E+02 -.319E+03   -.156E+01 -.248E+02 0.181E+02
   -.149E+03 0.129E+02 -.293E+03   0.144E+03 -.355E+02 0.313E+03   0.580E+01 0.226E+02 -.204E+02
   0.169E+03 -.196E+02 0.300E+03   -.163E+03 0.418E+02 -.321E+03   -.661E+01 -.223E+02 0.208E+02
   0.121E+03 0.117E+03 0.354E+03   -.112E+03 -.111E+03 -.376E+03   -.817E+01 -.643E+01 0.219E+02
   -.131E+03 -.113E+03 -.368E+03   0.122E+03 0.107E+03 0.390E+03   0.849E+01 0.606E+01 -.219E+02
   -.361E+03 0.139E+03 -.181E+03   0.360E+03 -.165E+03 0.197E+03   0.105E+01 0.261E+02 -.156E+02
   0.302E+03 -.339E+03 -.140E+03   -.326E+03 0.361E+03 0.131E+03   0.238E+02 -.218E+02 0.846E+01
   0.179E+03 -.384E+03 0.481E+02   -.185E+03 0.404E+03 -.511E+02   0.612E+01 -.195E+02 0.297E+01
   0.936E+02 0.270E+03 -.479E+02   -.970E+02 -.285E+03 0.267E+02   0.339E+01 0.158E+02 0.213E+02
   -.221E+03 -.265E+02 -.184E+03   0.228E+03 0.266E+02 0.180E+03   -.709E+01 -.154E+00 0.404E+01
   0.195E+03 0.233E+03 -.630E+02   -.206E+03 -.237E+03 0.383E+02   0.113E+02 0.378E+01 0.248E+02
   0.322E+03 0.334E+03 0.935E+02   -.339E+03 -.348E+03 -.103E+03   0.168E+02 0.137E+02 0.936E+01
   -.325E+03 0.338E+02 -.962E+02   0.348E+03 -.342E+02 0.733E+02   -.233E+02 0.400E+00 0.230E+02
   -.423E+03 -.609E+02 0.109E+01   0.444E+03 0.695E+02 -.259E+02   -.215E+02 -.866E+01 0.249E+02
   0.127E+03 -.263E+03 -.106E+02   -.136E+03 0.271E+03 -.169E+02   0.931E+01 -.862E+01 0.276E+02
   0.352E+03 -.161E+01 0.443E+02   -.374E+03 -.352E+01 -.200E+02   0.221E+02 0.515E+01 -.244E+02
   -.726E+02 0.224E+03 0.389E+02   0.804E+02 -.231E+03 -.111E+02   -.781E+01 0.797E+01 -.279E+02
   0.273E+03 0.134E+02 0.210E+03   -.281E+03 -.133E+02 -.206E+03   0.727E+01 -.604E-01 -.406E+01
   0.327E+03 -.257E+02 0.827E+02   -.350E+03 0.261E+02 -.601E+02   0.236E+02 -.386E+00 -.227E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.352E+03 -.116E+03   -.238E+02 0.214E+02 -.807E+01
   -.171E+03 0.459E+03 -.205E+02   0.177E+03 -.480E+03 0.235E+02   -.590E+01 0.205E+02 -.300E+01
   -.166E+03 -.168E+03 0.883E+02   0.177E+03 0.170E+03 -.633E+02   -.108E+02 -.250E+01 -.251E+02
   -.311E+03 -.341E+03 -.106E+03   0.327E+03 0.355E+03 0.115E+03   -.166E+02 -.140E+02 -.942E+01
   -.165E+03 -.302E+03 0.828E+02   0.170E+03 0.316E+03 -.615E+02   -.552E+01 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.319E+01 0.401E+01 0.233E+01   -.483E-12 0.000E+00 0.774E-12   0.342E+01 -.424E+01 -.198E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46197      3.98366      8.28804         0.036958      0.002604      0.028389
     -1.28077      2.62411     12.88055         0.003154     -0.006181     -0.003976
      8.16164      9.12854      1.52442        -0.015493      0.003248      0.002182
      3.01208      7.85078      7.92501         0.000403      0.008103      0.004487
      3.85162      3.93052      6.45829         0.012936     -0.007183      0.001384
     -1.23432     10.43388     11.26880         0.009520     -0.002323      0.003258
      4.94113      9.08381      1.39818        -0.010528      0.005915      0.000914
      8.11916      1.28868      3.14632        -0.000884     -0.001051     -0.003299
      1.93849      2.66831     13.00114         0.009168     -0.007832     -0.001076
     -3.66680     11.63840     13.02798         0.002104     -0.008066     -0.001043
      5.39200      8.94714     12.82067        -0.000209      0.002774      0.000746
      1.48059      2.80702      1.57816         0.003181     -0.000730      0.004557
     10.55159      0.10490      1.36713         0.001742      0.000811     -0.001287
     -1.49881      5.22059      8.00341        -0.007239     -0.003720     -0.001813
      9.62028      3.91809      3.23780         0.000049      0.002238      0.003698
      5.10232      1.13487      3.32037        -0.000562      0.001779     -0.003204
      1.71031      5.13146     11.19398        -0.004530      0.006681      0.009066
      8.39245      1.09334      6.23471         0.005267      0.006205     -0.003667
     -1.53469     10.64102      8.16323        -0.002347      0.002466     -0.003273
      5.16907      6.62945      3.19677         0.001646      0.003466     -0.002039
      1.77638     10.61880     11.08856         0.001794      0.003073      0.001704
     -2.74933      7.82785     11.15513         0.001440      0.002311      0.000155
      8.37308      6.53357      6.40557         0.001987     -0.006420      0.003109
     -1.41214      5.07486     11.17123         0.007577      0.011362      0.006483
      5.30327      1.30785      6.54088         0.010602     -0.008445      0.006155
      5.27729      6.62044      6.43513         0.002128      0.008380     -0.010835
     -3.04099      7.90060      8.06728         0.002504      0.010645     -0.010349
      3.65434      3.88881      3.29520         0.000258     -0.000750     -0.017940
      3.22751      7.87223     11.08881        -0.010572      0.002446      0.016032
      9.92437      3.84880      6.31962        -0.019629     -0.012526      0.008545
     -4.05623     11.83787      1.70292        -0.004237     -0.000151     -0.000969
      1.57637      5.16600      7.93907        -0.005782      0.001803      0.004516
      1.55231     10.45918      7.86490        -0.008171      0.008668     -0.003853
     -5.11471      8.98041     12.99264        -0.002004      0.005808     -0.005479
      8.30429      6.66809      3.22163         0.004994     -0.015119     -0.011532
     10.93410     -0.08308     12.69615        -0.000027     -0.003397     -0.009892
     11.99106      2.76722      1.40622         0.007846     -0.010210      0.009597
     11.91329      1.26051      1.50938         0.004650      0.010532      0.001690
     -1.35666      8.80356     11.15997        -0.002730     -0.007499     -0.000705
      0.01992      5.39769     11.56597        -0.012850      0.000811      0.002874
     -1.95228      6.86444      7.71111         0.004776     -0.000907     -0.001081
      2.12940      6.55141      7.46523        -0.002310      0.000347     -0.003832
      6.77468      1.53088      6.84407        -0.012625     -0.002830     -0.002609
      5.15806     10.64282     12.38040        -0.002822     -0.000650     -0.003703
      6.59627      9.18602      1.54197         0.023322     -0.001506     -0.000946
     -5.03210     10.48688     12.88138        -0.000195     -0.009645     -0.006480
      8.24886      2.91788      3.28878         0.003573      0.001255      0.003398
      4.72254      5.23880      6.90918        -0.008664     -0.005665      0.004078
      4.48773      2.72125      2.84731        -0.011950      0.007921      0.001922
      2.38825      9.02933     11.55268         0.011651     -0.005164     -0.000615
      0.08925     10.25172      7.53715         0.008251      0.000201     -0.007021
      8.78372      4.85112      6.71426         0.001744      0.001397      0.012377
      0.28297      2.55283     12.86746        -0.018251     -0.004241      0.002576
      1.72217      1.11468      2.02166         0.006381     -0.000006      0.003601
      6.86200      6.36745      2.85193         0.001902     -0.000090     -0.002921
     10.98268      3.50387      2.24916         0.009931     -0.009760      0.001461
     -2.30590     10.95163     12.32702        -0.001058     -0.005584      0.001459
     -1.86852      3.75943     11.86133         0.004249     -0.006297      0.006971
     11.14415      4.11541      7.19122         0.001860      0.005508      0.008582
      4.46054      7.69889      7.19829        -0.008242      0.000819      0.005623
      4.70649      0.15977      7.31174         0.001716      0.003626      0.002442
      4.67296      7.99736     11.50640        -0.003365     -0.000421     -0.007141
      4.47750      7.93144      2.40681        -0.004203      0.001940      0.000270
      3.83006      0.02356      2.86953        -0.000611      0.000083     -0.000717
     -4.28082      7.63524      7.21184         0.007666     -0.002254     -0.002030
      2.38593      3.81652     11.97796        -0.002571     -0.001251     -0.002893
      2.20824      3.77227      2.87591         0.008005      0.001783      0.007466
      3.05091     11.73040     11.52633         0.003476     -0.001490     -0.001449
      8.75585      7.99326      2.54578        -0.003988     -0.000305     -0.000803
      2.16734     11.61915      7.12337        -0.001661     -0.007211      0.004634
      2.40401      4.08772      7.18623        -0.005293      0.002596      0.004620
     -4.10900      8.23270     12.15794        -0.007865      0.004553      0.002741
      9.19174      0.78640      2.08235        -0.003356      0.007007     -0.003334
     -0.21416      3.22387      1.67854        -0.008720     -0.006367     -0.003096
      0.24848     10.87239     11.72271         0.001319     -0.003913      0.004052
     -2.36269      6.16193     11.60057         0.001395     -0.006615     -0.000350
      0.16504      5.04702      7.44880         0.006089     -0.002553     -0.000499
      2.30423      9.15909      7.33549         0.002108     -0.005711     -0.003232
      4.54695      2.61314      7.04490        -0.012968      0.016917     -0.000645
      7.08663      8.52984     12.73000         0.009964      0.002903      0.003976
      4.33615     10.47831      1.84059        -0.003781     -0.004038      0.002493
      2.55234      1.27417     12.56809         0.003002      0.010044     -0.001386
      9.22812      5.57298      2.75121        -0.010668      0.005520     -0.014467
      6.69696      6.74549      6.89510         0.001861      0.008426     -0.000182
      6.63071      0.87578      2.68667        -0.004240      0.005648     -0.005712
     -2.53336      9.28404      7.71155        -0.002327     -0.009033      0.002202
      2.62563      6.56508     11.52038         0.003955      0.012295      0.002160
      4.27050      5.18690      2.85722        -0.005620     -0.015500      0.001879
     11.69842      1.24880     12.41549         0.007646      0.007429     -0.000154
     -4.82587     10.50815      1.98958        -0.006338     -0.005343      0.004205
      9.42327      2.45412      6.62488         0.009427      0.007726     -0.012143
     11.71490      3.05827     14.39348         0.003188     -0.006714     -0.001985
     -1.52881     11.04513      9.79228         0.006220     -0.003644     -0.008537
     -1.49912      4.79890      9.67431         0.002726      0.005556      0.001647
      3.23640      7.86438      9.49853        -0.009583      0.000829     -0.012700
      5.00897      1.19648      5.07149        -0.000686      0.008331      0.001290
      4.71034      8.59050     14.33410        -0.006027      0.001957     -0.006627
     -3.47762     11.81111      0.31407        -0.006646     -0.004959      0.005754
     10.30037      4.07306      4.86928        -0.008023      0.023110     -0.009274
      5.05699      6.78625      4.96768        -0.001220     -0.005312      0.007436
     -3.43197      7.75647      9.52717         0.003263     -0.003859      0.001037
      1.77297      5.00431      9.41045        -0.004198      0.006468     -0.010724
      3.63235      3.91088      4.88448         0.005418      0.001079      0.008517
     10.35030     -0.06131     14.08454         0.005335     -0.000183     -0.000225
     -4.83773      8.69953      0.01062        -0.002525      0.007774      0.001039
      8.39493      0.64934      4.61500        -0.003893     -0.006894      0.000107
      1.84407     10.53885      9.33570        -0.005974     -0.006084     -0.008849
      2.16153      3.17237      0.06494         0.002955     -0.000332      0.007065
      8.43430      6.90605      4.72174         0.003977     -0.019250     -0.004024
 -----------------------------------------------------------------------------------
    total drift:                                0.231589     -0.229868      0.349348


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65985358 eV

  energy  without entropy=    -1006.65985358  energy(sigma->0) =    -1006.65985358
 
 d Force = 0.4892781E-05[-0.273E-05, 0.125E-04]  d Energy = 0.3994911E-04-0.351E-04
 d Force =-0.3369550E+00[-0.337E+00,-0.337E+00]  d Ewald  =-0.2921922E+00-0.448E-01


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


    POTLOK:  cpu time      2.4089: real time      2.4165


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


 stress matrix after NEB project (eV)
     -0.74821     -0.02814     -0.00998
     -0.02654     -0.75300      0.00570
     -0.00994      0.00356     -0.69421
  FORCES: max atom, RMS     0.046675    0.012067
  FORCE total and by dimension    0.125980    0.036958
  Stress total and by dimension    1.269047    0.752995


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


    WAVPRE:  cpu time     11.6117: real time     11.7429
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46118.80 KBytes
  max/ min on nodes  :       1728.65       1040.47

    ORTHCH:  cpu time      0.1644: real time      0.1648
    POTLOK:  cpu time      2.3173: real time      2.3228
    EDDIAG:  cpu time      0.5266: real time      0.5279
     LOOP+:  cpu time     64.2884: real time     64.5500


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    TRIAL :  cpu time      2.9120: real time      2.9190
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9182: real time      2.9252

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.9102037E-04  (-0.1343490E-02)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.2801107 magnetization      -0.0118755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64629.35487500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98174478
  PAW double counting   =     84577.32500405   -92010.91528298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.68061878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65976309 eV

  energy without entropy =    -1006.65976309  energy(sigma->0) =    -1006.65976309


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




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


    TRIAL :  cpu time      3.0507: real time      3.0579
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0520: real time      3.0593

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.5692831E-04  (-0.5692831E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.2801107 magnetization      -0.0118755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64629.35487500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98174478
  PAW double counting   =     84577.32500405   -92010.91528298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.68067571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65982002 eV

  energy without entropy =    -1006.65982002  energy(sigma->0) =    -1006.65982002


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




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


    TRIAL :  cpu time      2.2773: real time      2.2827
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2786: real time      2.2844

 eigenvalue-minimisations  :  2050
 total energy-change (2. order) :-0.3267342E-05  (-0.3267308E-05)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.2801107 magnetization      -0.0118755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64629.35487500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98174478
  PAW double counting   =     84577.32500405   -92010.91528298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.68067898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65982329 eV

  energy without entropy =    -1006.65982329  energy(sigma->0) =    -1006.65982329


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




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


    TRIAL :  cpu time      1.6846: real time      1.6886
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6858: real time      1.6899

 eigenvalue-minimisations  :  1330
 total energy-change (2. order) :-0.4740577E-06  (-0.4742336E-06)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.2801107 magnetization      -0.0118755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64629.35487500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98174478
  PAW double counting   =     84577.32500405   -92010.91528298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.68067945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65982376 eV

  energy without entropy =    -1006.65982376  energy(sigma->0) =    -1006.65982376


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7010: real time      1.7050
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      1.8537: real time      1.8582

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2364104E-06  (-0.2361511E-06)
 number of electron     770.9999959 magnetization       1.0000000
 augmentation part      164.2858032 magnetization      -0.0127071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64629.35487500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98174478
  PAW double counting   =     84577.32500405   -92010.91528298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.68067969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65982400 eV

  energy without entropy =    -1006.65982400  energy(sigma->0) =    -1006.65982400


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5333: real time      0.5346
    SETDIJ:  cpu time      1.7784: real time      1.7826
    TRIAL :  cpu time      1.8326: real time      1.8371
    CORREC:  cpu time      3.1514: real time      3.1592
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.4487: real time      7.4669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6577261E-04  (-0.4724742E-05)
 number of electron     770.9999959 magnetization       1.0000000
 augmentation part      164.2862082 magnetization      -0.0126960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64627.27528629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87704586
  PAW double counting   =     84580.44529884   -92014.18007513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.51100634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65975823 eV

  energy without entropy =    -1006.65975823  energy(sigma->0) =    -1006.65975823


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8362: real time      1.8406
    TRIAL :  cpu time      1.8314: real time      1.8360
    CORREC:  cpu time      3.2060: real time      3.2139
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.4853: real time      7.5039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2550718E-05  (-0.2427130E-04)
 number of electron     770.9999959 magnetization       1.0000000
 augmentation part      164.2836498 magnetization      -0.0126818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64627.40787774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88292097
  PAW double counting   =     84580.54009478   -92014.32096373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21802.33819989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65976078 eV

  energy without entropy =    -1006.65976078  energy(sigma->0) =    -1006.65976078


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4619
    SETDIJ:  cpu time      1.8654: real time      1.8698
    TRIAL :  cpu time      2.0690: real time      2.0742
    CORREC:  cpu time      3.1575: real time      3.1652
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.7047: real time      7.7235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1300297E-04  (-0.2946250E-04)
 number of electron     770.9999959 magnetization       1.0000000
 augmentation part      164.2834650 magnetization      -0.0126982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64628.81449281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96449295
  PAW double counting   =     84579.84073824   -92013.55658164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.07816935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65974777 eV

  energy without entropy =    -1006.65974777  energy(sigma->0) =    -1006.65974777


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




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


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8441: real time      1.8484
    TRIAL :  cpu time      1.9005: real time      1.9053
    CORREC:  cpu time      3.2149: real time      3.2227
    CHARGE:  cpu time      0.1828: real time      0.1833
    --------------------------------------------
      LOOP:  cpu time      7.6029: real time      7.6219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3921401E-04  (-0.2193828E-04)
 number of electron     770.9999959 magnetization       1.0000000
 augmentation part      164.2873410 magnetization      -0.0126690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64628.49911817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95057905
  PAW double counting   =     84579.55469515   -92013.17901808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.47118978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65978699 eV

  energy without entropy =    -1006.65978699  energy(sigma->0) =    -1006.65978699


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5412: real time      0.5425
    SETDIJ:  cpu time      2.0452: real time      2.0523
    TRIAL :  cpu time      1.9010: real time      1.9064
    CORREC:  cpu time      3.2680: real time      3.2759
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.9077: real time      7.9300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2428278E-04  (-0.6046995E-05)
 number of electron     770.9999959 magnetization       1.0000000
 augmentation part      164.2876300 magnetization      -0.0126896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64628.37814051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.94033219
  PAW double counting   =     84579.73010690   -92013.50854078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.42783392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65981127 eV

  energy without entropy =    -1006.65981127  energy(sigma->0) =    -1006.65981127


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8173: real time      1.8216
    TRIAL :  cpu time      1.8860: real time      1.8907
    CORREC:  cpu time      3.1968: real time      3.2047
    EDDIAG:  cpu time      0.4810: real time      0.4821
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.9916: real time      8.0111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5368522E-05  (-0.7523368E-06)
 number of electron     770.9999959 magnetization       1.0000000
 augmentation part      164.2874021 magnetization      -0.0126953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       980.07102075
  Ewald energy   TEWEN  =     -4911.36359752
  -Hartree energ DENC   =    -64628.18678332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.93021704
  PAW double counting   =     84579.70694460   -92013.46047960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.63398020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65981664 eV

  energy without entropy =    -1006.65981664  energy(sigma->0) =    -1006.65981664


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


  average scaling for gradient   0.6552


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0670       2 -53.6125       3 -53.6416       4 -55.0890       5 -55.0909
       6 -50.9512       7 -51.6375       8 -51.0332       9 -51.6247      10-104.3625
      11-105.3262      12-105.3469      13-104.4022      14-106.3081      15-105.3229
      16-105.2273      17-105.7396      18-105.4246      19-105.3238      20-105.7403
      21-105.1894      22-105.1969      23-106.4400      24 -85.3715      25 -85.5361
      26 -86.5947      27 -85.0034      28 -85.5075      29 -85.4832      30 -85.2818
      31 -84.9441      32 -86.5869      33 -85.5059      34 -84.9062      35 -85.4368
      36 -84.9342      37 -84.9575      38-124.8522      39-123.2343      40-125.5167
      41-125.4672      42-127.4571      43-125.6084      44-125.0541      45-124.9262
      46-124.7997      47-123.3517      48-127.4543      49-125.4230      50-125.3894
      51-125.5176      52-126.0186      53-124.8991      54-125.0777      55-125.5885
      56-125.1852      57-122.9770      58-126.1825      59-125.5961      60-127.3642
      61-125.4382      62-125.3703      63-123.6844      64-125.0080      65-125.4409
      66-123.6636      67-125.4038      68-124.9999      69-126.2358      70-125.4631
      71-127.3587      72-125.1024      73-123.0460      74-125.1369      75-123.1427
      76-125.2770      77-126.3844      78-126.8214      79-126.8216      80-125.0871
      81-123.2805      82-123.2375      83-125.3368      84-126.4264      85-123.1984
      86-125.1810      87-125.5536      88-125.5748      89-126.0010      90-126.0144
      91-125.4319      92-125.9440      93-123.2071      94-125.6911      95-126.9638
      96-125.5681      97-123.5619      98-124.8464      99-125.2990     100-126.3957
     101-125.0563     102-126.3899     103-126.9773     104-124.8562     105-125.9158
     106-123.2745     107-125.5490     108-123.5467     109-125.7504
 
 
 
 E-fermi :   1.1981     XC(G=0):  -6.5999     alpha+bet : -6.0212

 Fermi energy:         1.1980985961

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0443      1.00000
      2    -141.0397      1.00000
      3    -139.5865      1.00000
      4    -139.5570      1.00000
      5    -137.5696      1.00000
      6    -137.5570      1.00000
      7    -136.9664      1.00000
      8    -136.8848      1.00000
      9    -113.3725      1.00000
     10    -107.2645      1.00000
     11    -107.1322      1.00000
     12    -106.5635      1.00000
     13    -106.5623      1.00000
     14    -106.2486      1.00000
     15    -106.1710      1.00000
     16    -106.1497      1.00000
     17    -106.1488      1.00000
     18    -106.1470      1.00000
     19    -106.0478      1.00000
     20    -106.0225      1.00000
     21    -106.0092      1.00000
     22    -105.2239      1.00000
     23    -105.1828      1.00000
     24     -95.2867      1.00000
     25     -95.2814      1.00000
     26     -95.2637      1.00000
     27     -95.2629      1.00000
     28     -95.2408      1.00000
     29     -95.2358      1.00000
     30     -93.8170      1.00000
     31     -93.8148      1.00000
     32     -93.7874      1.00000
     33     -93.7851      1.00000
     34     -93.7822      1.00000
     35     -93.7521      1.00000
     36     -91.8373      1.00000
     37     -91.8263      1.00000
     38     -91.7643      1.00000
     39     -91.7548      1.00000
     40     -91.7521      1.00000
     41     -91.7426      1.00000
     42     -91.1936      1.00000
     43     -91.1807      1.00000
     44     -91.1705      1.00000
     45     -91.1096      1.00000
     46     -91.0984      1.00000
     47     -91.0902      1.00000
     48     -69.3245      1.00000
     49     -69.2983      1.00000
     50     -69.2579      1.00000
     51     -67.0133      1.00000
     52     -66.9943      1.00000
     53     -66.9738      1.00000
     54     -66.8804      1.00000
     55     -66.8542      1.00000
     56     -66.8492      1.00000
     57     -66.3396      1.00000
     58     -66.3375      1.00000
     59     -66.2946      1.00000
     60     -66.2944      1.00000
     61     -66.2413      1.00000
     62     -66.2407      1.00000
     63     -66.0056      1.00000
     64     -65.9911      1.00000
     65     -65.9334      1.00000
     66     -65.9245      1.00000
     67     -65.9095      1.00000
     68     -65.9083      1.00000
     69     -65.9026      1.00000
     70     -65.8992      1.00000
     71     -65.8952      1.00000
     72     -65.8891      1.00000
     73     -65.8854      1.00000
     74     -65.8656      1.00000
     75     -65.8435      1.00000
     76     -65.8345      1.00000
     77     -65.8307      1.00000
     78     -65.8168      1.00000
     79     -65.7961      1.00000
     80     -65.7788      1.00000
     81     -65.7734      1.00000
     82     -65.7692      1.00000
     83     -65.7571      1.00000
     84     -65.7160      1.00000
     85     -65.7073      1.00000
     86     -65.6776      1.00000
     87     -64.9946      1.00000
     88     -64.9559      1.00000
     89     -64.9546      1.00000
     90     -64.9174      1.00000
     91     -64.9068      1.00000
     92     -64.8637      1.00000
     93     -26.2339      1.00000
     94     -25.8777      1.00000
     95     -25.2141      1.00000
     96     -25.0810      1.00000
     97     -24.8784      1.00000
     98     -24.8471      1.00000
     99     -24.8397      1.00000
    100     -24.7926      1.00000
    101     -24.5611      1.00000
    102     -24.4390      1.00000
    103     -24.4170      1.00000
    104     -24.3754      1.00000
    105     -24.2780      1.00000
    106     -24.2508      1.00000
    107     -24.2194      1.00000
    108     -23.9039      1.00000
    109     -23.7839      1.00000
    110     -23.4482      1.00000
    111     -23.1769      1.00000
    112     -23.1410      1.00000
    113     -23.1270      1.00000
    114     -23.1051      1.00000
    115     -22.9848      1.00000
    116     -22.9519      1.00000
    117     -22.9337      1.00000
    118     -22.9193      1.00000
    119     -22.4266      1.00000
    120     -22.4108      1.00000
    121     -22.3695      1.00000
    122     -22.3225      1.00000
    123     -22.2895      1.00000
    124     -22.2844      1.00000
    125     -22.2445      1.00000
    126     -22.2173      1.00000
    127     -22.1992      1.00000
    128     -22.1948      1.00000
    129     -22.1804      1.00000
    130     -22.1501      1.00000
    131     -22.1237      1.00000
    132     -22.0850      1.00000
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    134     -22.0514      1.00000
    135     -22.0378      1.00000
    136     -22.0263      1.00000
    137     -21.9547      1.00000
    138     -21.9308      1.00000
    139     -21.8249      1.00000
    140     -21.7829      1.00000
    141     -21.7692      1.00000
    142     -21.7284      1.00000
    143     -21.7045      1.00000
    144     -21.6650      1.00000
    145     -21.6479      1.00000
    146     -21.6275      1.00000
    147     -21.6123      1.00000
    148     -21.5892      1.00000
    149     -21.4717      1.00000
    150     -21.4411      1.00000
    151     -20.5744      1.00000
    152     -20.4973      1.00000
    153     -20.4463      1.00000
    154     -20.4085      1.00000
    155     -19.8382      1.00000
    156     -19.8136      1.00000
    157     -19.5896      1.00000
    158     -19.5447      1.00000
    159     -19.4319      1.00000
    160     -19.3681      1.00000
    161     -19.3542      1.00000
    162     -19.2942      1.00000
    163     -19.2297      1.00000
    164     -19.1571      1.00000
    165     -14.7576      1.00000
    166     -13.8648      1.00000
    167     -13.5556      1.00000
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    173     -12.1548      1.00000
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    175     -11.9376      1.00000
    176     -11.7917      1.00000
    177     -11.7492      1.00000
    178     -11.6350      1.00000
    179     -11.5548      1.00000
    180     -11.3671      1.00000
    181     -11.1061      1.00000
    182     -10.8756      1.00000
    183     -10.6022      1.00000
    184     -10.4485      1.00000
    185     -10.4385      1.00000
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    187     -10.2451      1.00000
    188     -10.0737      1.00000
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    190      -9.9765      1.00000
    191      -9.8676      1.00000
    192      -9.7638      1.00000
    193      -9.7092      1.00000
    194      -9.6679      1.00000
    195      -9.6172      1.00000
    196      -9.6002      1.00000
    197      -9.5494      1.00000
    198      -9.5267      1.00000
    199      -9.3891      1.00000
    200      -9.3402      1.00000
    201      -9.3100      1.00000
    202      -9.2941      1.00000
    203      -9.1993      1.00000
    204      -9.1509      1.00000
    205      -9.0816      1.00000
    206      -8.9977      1.00000
    207      -8.9111      1.00000
    208      -8.8902      1.00000
    209      -8.8684      1.00000
    210      -8.8378      1.00000
    211      -8.7558      1.00000
    212      -8.6961      1.00000
    213      -8.6810      1.00000
    214      -8.5983      1.00000
    215      -8.5544      1.00000
    216      -8.5416      1.00000
    217      -8.4819      1.00000
    218      -8.4220      1.00000
    219      -8.3593      1.00000
    220      -8.3333      1.00000
    221      -8.3006      1.00000
    222      -8.2380      1.00000
    223      -8.1242      1.00000
    224      -8.0413      1.00000
    225      -7.9627      1.00000
    226      -7.9145      1.00000
    227      -7.8616      1.00000
    228      -7.5024      1.00000
    229      -7.4846      1.00000
    230      -7.4584      1.00000
    231      -7.4503      1.00000
    232      -7.2104      1.00000
    233      -7.1589      1.00000
    234      -7.1068      1.00000
    235      -7.0949      1.00000
    236      -7.0440      1.00000
    237      -7.0173      1.00000
    238      -6.9443      1.00000
    239      -6.9078      1.00000
    240      -6.8642      1.00000
    241      -6.8359      1.00000
    242      -6.7001      1.00000
    243      -6.6651      1.00000
    244      -6.6450      1.00000
    245      -6.6184      1.00000
    246      -6.5486      1.00000
    247      -6.5292      1.00000
    248      -6.4730      1.00000
    249      -6.4100      1.00000
    250      -6.3428      1.00000
    251      -6.3270      1.00000
    252      -6.3167      1.00000
    253      -6.2923      1.00000
    254      -6.2755      1.00000
    255      -6.2085      1.00000
    256      -6.1852      1.00000
    257      -6.1699      1.00000
    258      -6.1171      1.00000
    259      -6.1017      1.00000
    260      -6.0881      1.00000
    261      -6.0673      1.00000
    262      -6.0368      1.00000
    263      -6.0331      1.00000
    264      -6.0041      1.00000
    265      -5.9864      1.00000
    266      -5.9426      1.00000
    267      -5.9153      1.00000
    268      -5.9057      1.00000
    269      -5.8886      1.00000
    270      -5.8566      1.00000
    271      -5.8139      1.00000
    272      -5.7920      1.00000
    273      -5.7497      1.00000
    274      -5.6997      1.00000
    275      -5.6856      1.00000
    276      -5.6748      1.00000
    277      -5.6645      1.00000
    278      -5.6505      1.00000
    279      -5.6369      1.00000
    280      -5.6245      1.00000
    281      -5.6018      1.00000
    282      -5.5980      1.00000
    283      -5.5773      1.00000
    284      -5.5234      1.00000
    285      -5.5010      1.00000
    286      -5.4920      1.00000
    287      -5.4750      1.00000
    288      -5.4479      1.00000
    289      -5.4115      1.00000
    290      -5.4046      1.00000
    291      -5.3691      1.00000
    292      -5.3457      1.00000
    293      -5.3418      1.00000
    294      -5.2887      1.00000
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    520       9.5305      0.00000
 Fermi energy:         1.1980985961

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0441      1.00000
      2    -141.0398      1.00000
      3    -139.5865      1.00000
      4    -139.5571      1.00000
      5    -137.5696      1.00000
      6    -137.5571      1.00000
      7    -136.9664      1.00000
      8    -136.8848      1.00000
      9    -113.3493      1.00000
     10    -107.2643      1.00000
     11    -107.1322      1.00000
     12    -106.5635      1.00000
     13    -106.5623      1.00000
     14    -106.2486      1.00000
     15    -106.1710      1.00000
     16    -106.1497      1.00000
     17    -106.1488      1.00000
     18    -106.1470      1.00000
     19    -106.0478      1.00000
     20    -106.0225      1.00000
     21    -106.0092      1.00000
     22    -105.2239      1.00000
     23    -105.1828      1.00000
     24     -95.2868      1.00000
     25     -95.2814      1.00000
     26     -95.2636      1.00000
     27     -95.2628      1.00000
     28     -95.2408      1.00000
     29     -95.2357      1.00000
     30     -93.8170      1.00000
     31     -93.8148      1.00000
     32     -93.7874      1.00000
     33     -93.7851      1.00000
     34     -93.7822      1.00000
     35     -93.7521      1.00000
     36     -91.8373      1.00000
     37     -91.8263      1.00000
     38     -91.7643      1.00000
     39     -91.7548      1.00000
     40     -91.7521      1.00000
     41     -91.7426      1.00000
     42     -91.1936      1.00000
     43     -91.1807      1.00000
     44     -91.1705      1.00000
     45     -91.1096      1.00000
     46     -91.0984      1.00000
     47     -91.0902      1.00000
     48     -69.2808      1.00000
     49     -69.2499      1.00000
     50     -69.2309      1.00000
     51     -67.0129      1.00000
     52     -66.9940      1.00000
     53     -66.9735      1.00000
     54     -66.8804      1.00000
     55     -66.8542      1.00000
     56     -66.8492      1.00000
     57     -66.3395      1.00000
     58     -66.3374      1.00000
     59     -66.2946      1.00000
     60     -66.2944      1.00000
     61     -66.2413      1.00000
     62     -66.2407      1.00000
     63     -66.0056      1.00000
     64     -65.9911      1.00000
     65     -65.9335      1.00000
     66     -65.9245      1.00000
     67     -65.9095      1.00000
     68     -65.9083      1.00000
     69     -65.9026      1.00000
     70     -65.8992      1.00000
     71     -65.8952      1.00000
     72     -65.8891      1.00000
     73     -65.8854      1.00000
     74     -65.8656      1.00000
     75     -65.8435      1.00000
     76     -65.8345      1.00000
     77     -65.8306      1.00000
     78     -65.8168      1.00000
     79     -65.7961      1.00000
     80     -65.7788      1.00000
     81     -65.7734      1.00000
     82     -65.7692      1.00000
     83     -65.7571      1.00000
     84     -65.7160      1.00000
     85     -65.7073      1.00000
     86     -65.6775      1.00000
     87     -64.9946      1.00000
     88     -64.9559      1.00000
     89     -64.9546      1.00000
     90     -64.9174      1.00000
     91     -64.9068      1.00000
     92     -64.8637      1.00000
     93     -26.2319      1.00000
     94     -25.8758      1.00000
     95     -25.2127      1.00000
     96     -25.0795      1.00000
     97     -24.8767      1.00000
     98     -24.8465      1.00000
     99     -24.8388      1.00000
    100     -24.7925      1.00000
    101     -24.5435      1.00000
    102     -24.4389      1.00000
    103     -24.4169      1.00000
    104     -24.3734      1.00000
    105     -24.2772      1.00000
    106     -24.2507      1.00000
    107     -24.2194      1.00000
    108     -23.9014      1.00000
    109     -23.7816      1.00000
    110     -23.4454      1.00000
    111     -23.1737      1.00000
    112     -23.1399      1.00000
    113     -23.1238      1.00000
    114     -23.1048      1.00000
    115     -22.9835      1.00000
    116     -22.9511      1.00000
    117     -22.9327      1.00000
    118     -22.9178      1.00000
    119     -22.4245      1.00000
    120     -22.4096      1.00000
    121     -22.3457      1.00000
    122     -22.3190      1.00000
    123     -22.2870      1.00000
    124     -22.2812      1.00000
    125     -22.2427      1.00000
    126     -22.2164      1.00000
    127     -22.1975      1.00000
    128     -22.1905      1.00000
    129     -22.1787      1.00000
    130     -22.1477      1.00000
    131     -22.1192      1.00000
    132     -22.0841      1.00000
    133     -22.0642      1.00000
    134     -22.0488      1.00000
    135     -22.0341      1.00000
    136     -22.0256      1.00000
    137     -21.9490      1.00000
    138     -21.9283      1.00000
    139     -21.8240      1.00000
    140     -21.7824      1.00000
    141     -21.7691      1.00000
    142     -21.7282      1.00000
    143     -21.7044      1.00000
    144     -21.6649      1.00000
    145     -21.6478      1.00000
    146     -21.6275      1.00000
    147     -21.6123      1.00000
    148     -21.5892      1.00000
    149     -21.4717      1.00000
    150     -21.4411      1.00000
    151     -20.5741      1.00000
    152     -20.4972      1.00000
    153     -20.4462      1.00000
    154     -20.4085      1.00000
    155     -19.8382      1.00000
    156     -19.8136      1.00000
    157     -19.5896      1.00000
    158     -19.5447      1.00000
    159     -19.4317      1.00000
    160     -19.3677      1.00000
    161     -19.3541      1.00000
    162     -19.2940      1.00000
    163     -19.2296      1.00000
    164     -19.1571      1.00000
    165     -14.7559      1.00000
    166     -13.8634      1.00000
    167     -13.5535      1.00000
    168     -13.1549      1.00000
    169     -13.0366      1.00000
    170     -12.8299      1.00000
    171     -12.5913      1.00000
    172     -12.5562      1.00000
    173     -12.1489      1.00000
    174     -11.9598      1.00000
    175     -11.9365      1.00000
    176     -11.7874      1.00000
    177     -11.7470      1.00000
    178     -11.6348      1.00000
    179     -11.5513      1.00000
    180     -11.3649      1.00000
    181     -11.1053      1.00000
    182     -10.8743      1.00000
    183     -10.5982      1.00000
    184     -10.4470      1.00000
    185     -10.4379      1.00000
    186     -10.3629      1.00000
    187     -10.2444      1.00000
    188     -10.0715      1.00000
    189     -10.0611      1.00000
    190      -9.9752      1.00000
    191      -9.8604      1.00000
    192      -9.7635      1.00000
    193      -9.7071      1.00000
    194      -9.6653      1.00000
    195      -9.6162      1.00000
    196      -9.5976      1.00000
    197      -9.5489      1.00000
    198      -9.5263      1.00000
    199      -9.3875      1.00000
    200      -9.3389      1.00000
    201      -9.3047      1.00000
    202      -9.2920      1.00000
    203      -9.1915      1.00000
    204      -9.1481      1.00000
    205      -9.0809      1.00000
    206      -8.9961      1.00000
    207      -8.9107      1.00000
    208      -8.8844      1.00000
    209      -8.8671      1.00000
    210      -8.8371      1.00000
    211      -8.7481      1.00000
    212      -8.6939      1.00000
    213      -8.6795      1.00000
    214      -8.5974      1.00000
    215      -8.5519      1.00000
    216      -8.5412      1.00000
    217      -8.4794      1.00000
    218      -8.4217      1.00000
    219      -8.3585      1.00000
    220      -8.3330      1.00000
    221      -8.2992      1.00000
    222      -8.2376      1.00000
    223      -8.1240      1.00000
    224      -8.0406      1.00000
    225      -7.9599      1.00000
    226      -7.9142      1.00000
    227      -7.8595      1.00000
    228      -7.5022      1.00000
    229      -7.4833      1.00000
    230      -7.4571      1.00000
    231      -7.4489      1.00000
    232      -7.2082      1.00000
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    234      -7.1053      1.00000
    235      -7.0852      1.00000
    236      -7.0166      1.00000
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    238      -6.9378      1.00000
    239      -6.8986      1.00000
    240      -6.8499      1.00000
    241      -6.8347      1.00000
    242      -6.6978      1.00000
    243      -6.6571      1.00000
    244      -6.6404      1.00000
    245      -6.6170      1.00000
    246      -6.5454      1.00000
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    248      -6.4711      1.00000
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    250      -6.3409      1.00000
    251      -6.3253      1.00000
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    253      -6.2917      1.00000
    254      -6.2746      1.00000
    255      -6.2072      1.00000
    256      -6.1838      1.00000
    257      -6.1673      1.00000
    258      -6.1147      1.00000
    259      -6.1009      1.00000
    260      -6.0869      1.00000
    261      -6.0640      1.00000
    262      -6.0306      1.00000
    263      -6.0264      1.00000
    264      -6.0023      1.00000
    265      -5.9836      1.00000
    266      -5.9308      1.00000
    267      -5.9136      1.00000
    268      -5.9043      1.00000
    269      -5.8868      1.00000
    270      -5.8539      1.00000
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    272      -5.7888      1.00000
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    276      -5.6728      1.00000
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    280      -5.6230      1.00000
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    300      -5.1371      1.00000
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    363      -3.2048      1.00000
    364      -3.1404      1.00000
    365      -2.9648      1.00000
    366      -2.9306      1.00000
    367      -2.8727      1.00000
    368      -2.8591      1.00000
    369      -2.7780      1.00000
    370      -2.7412      1.00000
    371      -2.5156      1.00000
    372      -2.4665      1.00000
    373      -2.2477      1.00000
    374      -2.2108      1.00000
    375      -2.0663      1.00000
    376      -1.9939      1.00000
    377      -1.9725      1.00000
    378      -1.9417      1.00000
    379      -1.8845      1.00000
    380      -1.8700      1.00000
    381       0.1303      1.00000
    382       0.1526      1.00000
    383       0.1638      1.00000
    384       0.1903      1.00000
    385       0.3542      1.00000
    386       2.1533      0.00000
    387       3.3529      0.00000
    388       3.9408      0.00000
    389       4.1641      0.00000
    390       4.4427      0.00000
    391       4.4541      0.00000
    392       4.5902      0.00000
    393       4.8301      0.00000
    394       4.9101      0.00000
    395       4.9979      0.00000
    396       5.2488      0.00000
    397       5.2632      0.00000
    398       5.3516      0.00000
    399       5.3876      0.00000
    400       5.4576      0.00000
    401       5.4692      0.00000
    402       5.5056      0.00000
    403       5.5680      0.00000
    404       5.7022      0.00000
    405       5.7047      0.00000
    406       5.7533      0.00000
    407       5.7927      0.00000
    408       5.8068      0.00000
    409       5.8643      0.00000
    410       5.9251      0.00000
    411       5.9662      0.00000
    412       6.1446      0.00000
    413       6.1788      0.00000
    414       6.2061      0.00000
    415       6.2684      0.00000
    416       6.2786      0.00000
    417       6.3456      0.00000
    418       6.3790      0.00000
    419       6.4624      0.00000
    420       6.5361      0.00000
    421       6.6045      0.00000
    422       6.6292      0.00000
    423       6.6588      0.00000
    424       6.7113      0.00000
    425       6.7686      0.00000
    426       6.7893      0.00000
    427       6.8177      0.00000
    428       6.8414      0.00000
    429       6.8904      0.00000
    430       6.9061      0.00000
    431       6.9405      0.00000
    432       6.9916      0.00000
    433       7.0315      0.00000
    434       7.0471      0.00000
    435       7.0751      0.00000
    436       7.1069      0.00000
    437       7.1231      0.00000
    438       7.1371      0.00000
    439       7.1566      0.00000
    440       7.1829      0.00000
    441       7.2498      0.00000
    442       7.2675      0.00000
    443       7.2794      0.00000
    444       7.2926      0.00000
    445       7.3352      0.00000
    446       7.3560      0.00000
    447       7.4064      0.00000
    448       7.4133      0.00000
    449       7.4325      0.00000
    450       7.4378      0.00000
    451       7.4433      0.00000
    452       7.4770      0.00000
    453       7.5026      0.00000
    454       7.5503      0.00000
    455       7.5692      0.00000
    456       7.6145      0.00000
    457       7.6662      0.00000
    458       7.6746      0.00000
    459       7.7073      0.00000
    460       7.7228      0.00000
    461       7.7359      0.00000
    462       7.7710      0.00000
    463       7.7923      0.00000
    464       7.8215      0.00000
    465       7.8355      0.00000
    466       7.8680      0.00000
    467       7.9163      0.00000
    468       7.9226      0.00000
    469       7.9486      0.00000
    470       7.9757      0.00000
    471       8.0087      0.00000
    472       8.0182      0.00000
    473       8.0522      0.00000
    474       8.0704      0.00000
    475       8.0999      0.00000
    476       8.1190      0.00000
    477       8.1347      0.00000
    478       8.1816      0.00000
    479       8.2101      0.00000
    480       8.2608      0.00000
    481       8.2881      0.00000
    482       8.3168      0.00000
    483       8.3611      0.00000
    484       8.4011      0.00000
    485       8.4342      0.00000
    486       8.4443      0.00000
    487       8.4598      0.00000
    488       8.4940      0.00000
    489       8.5222      0.00000
    490       8.5450      0.00000
    491       8.5764      0.00000
    492       8.6203      0.00000
    493       8.6583      0.00000
    494       8.6693      0.00000
    495       8.6761      0.00000
    496       8.7537      0.00000
    497       8.7574      0.00000
    498       8.7750      0.00000
    499       8.8176      0.00000
    500       8.8804      0.00000
    501       8.9159      0.00000
    502       8.9497      0.00000
    503       8.9724      0.00000
    504       8.9916      0.00000
    505       9.0226      0.00000
    506       9.0671      0.00000
    507       9.1036      0.00000
    508       9.1455      0.00000
    509       9.1682      0.00000
    510       9.1994      0.00000
    511       9.2494      0.00000
    512       9.3032      0.00000
    513       9.3165      0.00000
    514       9.3301      0.00000
    515       9.3871      0.00000
    516       9.4218      0.00000
    517       9.4592      0.00000
    518       9.4852      0.00000
    519       9.4966      0.00000
    520       9.5427      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.023  15.929 -16.241   0.006   0.049  -0.009   0.005   0.044
 15.929   3.732  -6.566  -0.000  -0.012   0.005  -0.000  -0.011
-16.241  -6.566  15.471   0.000   0.017  -0.007  -0.001   0.007
  0.006  -0.000   0.000 -72.830   0.001   0.023 -63.506   0.001
  0.049  -0.012   0.017   0.001 -72.822  -0.041   0.001 -63.499
 -0.009   0.005  -0.007   0.023  -0.041 -72.853   0.019  -0.035
  0.005  -0.000  -0.001 -63.506   0.001   0.019 -55.429   0.001
  0.044  -0.011   0.007   0.001 -63.499  -0.035   0.001 -55.423
 -0.009   0.005  -0.001   0.019  -0.035 -63.525   0.016  -0.029
  0.003  -0.002  -0.003   8.861  -0.001   0.012   5.251   0.002
  0.051   0.007  -0.039  -0.001   8.864  -0.023   0.002   5.250
 -0.024  -0.008   0.032   0.012  -0.023   8.848   0.008  -0.015
  0.026  -0.005   0.021  -0.013  -0.002   0.007  -0.011  -0.003
  0.001   0.000  -0.016   0.046   0.006  -0.002   0.039   0.006
  0.013  -0.002   0.013  -0.002   0.051   0.008  -0.001   0.045
 -0.046   0.009  -0.042  -0.002  -0.012   0.046  -0.003  -0.008
 -0.012   0.003   0.002  -0.004   0.000  -0.013  -0.002  -0.000
 -0.016   0.007  -0.026   0.011  -0.005  -0.000   0.012  -0.003
 -0.008  -0.004   0.024  -0.040   0.001  -0.005  -0.037  -0.001
 -0.007   0.004  -0.016   0.005  -0.040  -0.002   0.004  -0.037
  0.028  -0.014   0.049  -0.005   0.020  -0.044  -0.003   0.018
  0.014  -0.000  -0.008   0.008  -0.002   0.013   0.006  -0.001
  0.009  -0.012   0.010  -0.013   0.011  -0.006  -0.012   0.011
  0.011   0.011  -0.005   0.036  -0.007   0.011   0.032  -0.008
  0.002  -0.008   0.005  -0.007   0.029  -0.001  -0.007   0.025
 -0.015   0.023  -0.019   0.011  -0.029   0.042   0.011  -0.029
 -0.015  -0.004   0.000  -0.010   0.003  -0.015  -0.010   0.003
  0.003   0.000  -0.009  -0.001   0.001   0.002  -0.001   0.001
 -0.006  -0.001   0.017  -0.002  -0.000   0.002  -0.001  -0.001
  0.003   0.000  -0.009   0.001   0.000  -0.002   0.001   0.001
  0.003   0.001  -0.008  -0.000   0.002   0.003  -0.001   0.002
  0.005   0.000  -0.015  -0.002  -0.001  -0.001  -0.001   0.000
 -0.001   0.000   0.006   0.001  -0.002  -0.003   0.001  -0.002
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.001  -0.000
 -0.006  -0.005   0.001   0.008  -0.007  -0.009   0.006  -0.006
  0.009   0.009  -0.001   0.012   0.003  -0.011   0.012   0.002
 -0.005  -0.005   0.001  -0.004  -0.003   0.010  -0.005  -0.002
 -0.004  -0.005   0.002   0.002  -0.011  -0.014   0.001  -0.010
 -0.007  -0.008   0.001   0.010   0.007   0.006   0.009   0.008
  0.001   0.002   0.001  -0.006   0.012   0.015  -0.006   0.010
 -0.000  -0.001   0.000   0.012   0.001  -0.000   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-79.981  15.912 -16.260   0.009   0.038  -0.002   0.008   0.033
 15.912   3.758  -6.483  -0.002  -0.006   0.001  -0.002  -0.004
-16.260  -6.483  15.933   0.006  -0.014   0.015   0.004  -0.008
  0.009  -0.002   0.006 -72.809   0.008   0.000 -63.495   0.004
  0.038  -0.006  -0.014   0.008 -72.814   0.002   0.004 -63.494
 -0.002   0.001   0.015   0.000   0.002 -72.818   0.004  -0.005
  0.008  -0.002   0.004 -63.495   0.004   0.004 -55.421   0.001
  0.033  -0.004  -0.008   0.004 -63.494  -0.005   0.001 -55.415
 -0.002   0.001   0.010   0.004  -0.005 -63.500   0.006  -0.010
  0.011   0.003  -0.006   8.844   0.037  -0.036   5.250   0.039
  0.015  -0.006   0.026   0.037   8.788   0.072   0.039   5.190
  0.000   0.001  -0.011  -0.036   0.072   8.817  -0.039   0.078
  0.002   0.019  -0.022  -0.013  -0.006   0.010  -0.012  -0.006
  0.007  -0.019   0.020   0.040   0.011  -0.006   0.037   0.009
  0.001   0.013  -0.015  -0.000   0.053   0.012   0.000   0.048
 -0.001  -0.038   0.044  -0.006  -0.004   0.037  -0.006  -0.004
 -0.004   0.007  -0.007  -0.000  -0.001  -0.012   0.000  -0.001
  0.027  -0.008  -0.036   0.007   0.002  -0.007   0.007   0.001
 -0.033   0.009   0.038  -0.028  -0.007   0.002  -0.024  -0.006
  0.018  -0.005  -0.024   0.003  -0.034  -0.006   0.003  -0.030
 -0.055   0.017   0.070   0.002   0.005  -0.026   0.001   0.005
  0.013  -0.003  -0.015   0.005   0.001   0.007   0.004   0.001
 -0.054  -0.024   0.013   0.009   0.000   0.008   0.010   0.001
  0.057   0.023  -0.014  -0.004   0.008   0.000  -0.006   0.007
 -0.037  -0.017   0.009  -0.006  -0.005  -0.005  -0.006  -0.010
  0.108   0.048  -0.026   0.000   0.010  -0.007   0.001   0.009
 -0.021  -0.009   0.006  -0.010  -0.002   0.009  -0.011  -0.002
  0.002   0.001  -0.003   0.004  -0.004   0.013   0.003  -0.003
 -0.004  -0.002   0.003  -0.021   0.017  -0.014  -0.016   0.013
  0.002   0.001  -0.002   0.008  -0.012   0.001   0.006  -0.009
  0.002   0.001  -0.003   0.007   0.005   0.014   0.005   0.004
  0.003   0.002  -0.000   0.001  -0.030   0.014   0.001  -0.023
 -0.000  -0.001  -0.003   0.005   0.008  -0.019   0.003   0.006
  0.000  -0.000  -0.001  -0.011   0.000   0.002  -0.009   0.000
 -0.005  -0.002  -0.002  -0.006   0.011  -0.020  -0.008   0.010
  0.008   0.003   0.003   0.033  -0.033   0.025   0.038  -0.036
 -0.005  -0.002  -0.001  -0.011   0.017  -0.007  -0.014   0.021
 -0.005  -0.002  -0.003  -0.009  -0.003  -0.018  -0.012  -0.006
 -0.007  -0.002  -0.002  -0.007   0.052  -0.030  -0.006   0.059
  0.001  -0.002   0.000   0.000  -0.017   0.029  -0.003  -0.018
 -0.001  -0.000  -0.000   0.016  -0.001   0.003   0.019  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.007   1.059  -0.001  -0.028  -0.138   0.089   0.030   0.147  -0.095  -0.000  -0.005   0.003  -0.091   0.084  -0.062   0.176
  0.005  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.028  -0.000   2.060  -0.083   0.082  -0.085   0.088  -0.087   0.003  -0.002   0.002  -0.001  -0.015   0.032  -0.058
  0.001  -0.138   0.001  -0.083   2.224  -0.181   0.088  -0.260   0.193  -0.002   0.008  -0.005  -0.053   0.039   0.041   0.080
 -0.000   0.089  -0.001   0.082  -0.181   2.144  -0.087   0.193  -0.174   0.002  -0.005   0.005   0.030  -0.056   0.039  -0.030
 -0.000   0.030   0.000  -0.085   0.088  -0.087   0.117  -0.094   0.092  -0.003   0.002  -0.002   0.001   0.016  -0.035   0.063
 -0.001   0.147  -0.001   0.088  -0.260   0.193  -0.094   0.303  -0.206   0.002  -0.008   0.005   0.058  -0.042  -0.045  -0.087
  0.000  -0.095   0.001  -0.087   0.193  -0.174   0.092  -0.206   0.211  -0.002   0.005  -0.005  -0.032   0.061  -0.042   0.032
 -0.000  -0.000  -0.000   0.003  -0.002   0.002  -0.003   0.002  -0.002   0.000  -0.000   0.000  -0.001   0.000   0.001  -0.002
  0.000  -0.005   0.000  -0.002   0.008  -0.005   0.002  -0.008   0.005  -0.000   0.000  -0.000  -0.002   0.001   0.002   0.002
 -0.000   0.003  -0.000   0.002  -0.005   0.005  -0.002   0.005  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.002  -0.000
 -0.000  -0.091   0.000  -0.001  -0.053   0.030   0.001   0.058  -0.032  -0.001  -0.002   0.001   1.996   0.007  -0.006   0.017
  0.000   0.084  -0.000  -0.015   0.039  -0.056   0.016  -0.042   0.061   0.000   0.001  -0.002   0.007   1.996   0.005  -0.016
 -0.000  -0.062   0.000   0.032   0.041   0.039  -0.035  -0.045  -0.042   0.001   0.002   0.002  -0.006   0.005   1.998   0.010
  0.000   0.176  -0.000  -0.058   0.080  -0.030   0.063  -0.087   0.032  -0.002   0.002  -0.000   0.017  -0.016   0.010   1.962
 -0.000  -0.031   0.000   0.054  -0.009   0.007  -0.059   0.010  -0.008   0.002  -0.000  -0.000  -0.002   0.001  -0.003   0.005
 -0.000   0.003   0.000  -0.006   0.010  -0.009   0.007  -0.011   0.010  -0.000   0.000  -0.000  -0.007   0.001   0.000   0.001
  0.000  -0.005  -0.000   0.010  -0.011   0.010  -0.011   0.012  -0.010   0.000  -0.000   0.000   0.001  -0.008   0.001  -0.001
 -0.000   0.002   0.000  -0.003   0.008  -0.004   0.003  -0.009   0.004  -0.000   0.000  -0.000   0.000   0.001  -0.008   0.001
  0.000  -0.006  -0.000   0.010  -0.019   0.018  -0.010   0.021  -0.019   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.006
 -0.000   0.003   0.000  -0.003   0.003  -0.005   0.003  -0.004   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001  -0.003   0.003  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.003   0.004  -0.005   0.002  -0.003   0.003  -0.000   0.000  -0.000   0.002   0.000   0.001   0.001
  0.001   0.000  -0.000   0.007  -0.009   0.008  -0.005   0.008  -0.007   0.000  -0.000   0.000  -0.003   0.001  -0.000  -0.000
 -0.001  -0.000   0.000  -0.003   0.007  -0.003   0.002  -0.005   0.003  -0.000   0.000  -0.000  -0.002  -0.006  -0.000   0.001
 -0.001  -0.001   0.000  -0.002   0.001  -0.005   0.001  -0.002   0.003  -0.000   0.000  -0.000  -0.002  -0.001  -0.006  -0.002
 -0.001  -0.001   0.000  -0.003   0.011  -0.007   0.003  -0.008   0.005  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.006
  0.000  -0.000  -0.000   0.001  -0.004   0.006  -0.002   0.003  -0.004   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.815  -0.001   0.037  -0.276   0.191  -0.040   0.301  -0.208   0.001  -0.008   0.006   0.090  -0.083   0.061  -0.183
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000   0.037  -0.000   0.009  -0.013   0.011  -0.011   0.017  -0.015   0.000  -0.000   0.000   0.029  -0.057   0.005  -0.015
 -0.000  -0.276   0.000  -0.013   0.085  -0.058   0.017  -0.098   0.069  -0.000   0.002  -0.001  -0.021   0.022  -0.046   0.061
  0.000   0.191  -0.000   0.011  -0.058   0.048  -0.015   0.069  -0.055   0.000  -0.001   0.001   0.021  -0.018  -0.004  -0.077
 -0.000  -0.040   0.000  -0.011   0.017  -0.015   0.013  -0.021   0.020  -0.000   0.001  -0.001  -0.032   0.062  -0.005   0.016
  0.000   0.301  -0.001   0.017  -0.098   0.069  -0.021   0.112  -0.082   0.001  -0.003   0.002   0.023  -0.024   0.050  -0.067
 -0.000  -0.208   0.000  -0.015   0.069  -0.055   0.020  -0.082   0.063  -0.001   0.002  -0.002  -0.023   0.020   0.005   0.084
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002   0.000  -0.001
 -0.000  -0.008   0.000  -0.000   0.002  -0.001   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.001   0.001  -0.002   0.002
  0.000   0.006  -0.000   0.000  -0.001   0.001  -0.001   0.002  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.003
  0.000   0.090  -0.001   0.029  -0.021   0.021  -0.032   0.023  -0.023   0.001  -0.001   0.001   0.004  -0.007   0.006  -0.017
 -0.000  -0.083   0.001  -0.057   0.022  -0.018   0.062  -0.024   0.020  -0.002   0.001  -0.001  -0.007  -0.000  -0.005   0.015
  0.000   0.061  -0.000   0.005  -0.046  -0.004  -0.005   0.050   0.005   0.000  -0.002  -0.000   0.006  -0.005  -0.001  -0.012
 -0.001  -0.183   0.001  -0.015   0.061  -0.077   0.016  -0.067   0.084  -0.001   0.002  -0.003  -0.017   0.015  -0.012   0.028
  0.000   0.026  -0.000   0.004  -0.003   0.034  -0.004   0.003  -0.037   0.000  -0.000   0.001   0.002  -0.001   0.002  -0.004
  0.000  -0.006   0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.007  -0.002  -0.002   0.001
 -0.000   0.005  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.009  -0.000  -0.001
  0.000  -0.003   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.002  -0.000   0.010   0.000
 -0.001   0.011  -0.000   0.001  -0.003   0.003  -0.000   0.003  -0.003   0.000  -0.000   0.000   0.001  -0.001   0.000   0.006
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.002
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.003   0.000   0.000   0.001
  0.000   0.004  -0.000  -0.003  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.003   0.000  -0.002
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.004  -0.001   0.001
 -0.000  -0.003   0.000   0.001   0.002   0.002   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.004   0.002
 -0.000  -0.003   0.000  -0.001  -0.003   0.000   0.000  -0.002   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.003   0.005
  0.000   0.001  -0.000   0.002  -0.000  -0.003  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.003
 -0.000  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2711: real time      0.2718
    STRESS:  cpu time      3.0757: real time      3.0831
    FORCOR:  cpu time      0.4323: real time      0.4333
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   980.07102   980.07102   980.07102
  Ewald    -816.35973  -426.28462 -3669.06115  -140.80044 -1289.56999  -761.19020
  Hartree 22229.95632 22670.22190 19728.00077  -149.09220 -1102.85049  -659.56562
  E(xc)   -4580.75947 -4580.18477 -4579.71344    -0.13933     0.02440    -0.22847
  Local  -36779.08001-37622.24363-31429.78543   291.02149  2390.93671  1415.11244
  n-local   435.43043   422.72008   417.40171    -0.72608    -1.26134     2.88641
  augment  3756.65388  3759.34348  3758.73864    -0.64781     0.16928     0.25498
  Kinetic 14773.90590 14796.21813 14794.14347     0.38659     2.54169     2.71727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18166    -0.13840    -0.20441     0.00222    -0.00973    -0.01319
  in kB      -0.12461    -0.09494    -0.14022     0.00152    -0.00668    -0.00905
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2335.58
      direct lattice vectors                 reciprocal lattice vectors
    13.606005378  0.019837324  0.059249196     0.073435521  0.042043483  0.000031722
    -6.785660631 11.852308082 -0.119531986    -0.000125972  0.084306705  0.000701459
     0.062634303 -0.120319865 14.472219129    -0.000301685  0.000524198  0.069103567

  length of vectors
    13.606148843 13.657843350 14.472854813     0.084619331  0.084309717  0.069106214


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.869E+02 -.128E+04   -.142E+03 -.862E+02 0.129E+04   0.435E+01 -.658E+00 -.761E+01
   0.286E+03 -.104E+03 0.191E+03   -.278E+03 0.104E+03 -.189E+03   -.779E+01 0.306E+00 -.224E+01
   -.314E+03 0.965E+02 -.221E+03   0.306E+03 -.961E+02 0.218E+03   0.776E+01 -.421E+00 0.276E+01
   -.129E+03 -.225E+03 0.197E+03   0.128E+03 0.227E+03 -.195E+03   0.115E+01 -.195E+01 -.202E+01
   0.314E+03 0.203E+03 -.111E+03   -.312E+03 -.205E+03 0.109E+03   -.111E+01 0.197E+01 0.202E+01
   -.373E+02 -.247E+03 -.269E+03   0.364E+02 0.247E+03 0.269E+03   0.929E+00 -.612E+00 -.489E+00
   0.362E+03 0.134E+03 -.196E+03   -.369E+03 -.132E+03 0.196E+03   0.705E+01 -.176E+01 0.465E+00
   0.324E+02 0.311E+03 0.293E+03   -.318E+02 -.312E+03 -.294E+03   -.655E+00 0.778E+00 0.437E+00
   -.349E+03 -.138E+03 0.178E+03   0.356E+03 0.136E+03 -.177E+03   -.682E+01 0.191E+01 -.422E+00
   -.211E+03 -.925E+02 0.132E+03   0.214E+03 0.946E+02 -.138E+03   -.312E+01 -.218E+01 0.576E+01
   -.629E+02 0.257E+03 0.252E+03   0.604E+02 -.258E+03 -.244E+03   0.252E+01 0.541E+00 -.758E+01
   0.765E+02 -.269E+03 -.275E+03   -.736E+02 0.270E+03 0.267E+03   -.281E+01 -.753E+00 0.780E+01
   0.214E+03 0.103E+03 -.147E+03   -.217E+03 -.106E+03 0.153E+03   0.299E+01 0.227E+01 -.583E+01
   -.714E+02 0.214E+03 0.200E+03   0.684E+02 -.213E+03 -.198E+03   0.306E+01 -.152E+01 -.110E+01
   -.255E+03 -.196E+03 0.251E+03   0.248E+03 0.190E+03 -.249E+03   0.698E+01 0.555E+01 -.147E+01
   0.535E+02 0.351E+03 0.162E+03   -.456E+02 -.351E+03 -.167E+03   -.784E+01 0.579E+00 0.462E+01
   -.184E+03 0.294E+02 -.120E+03   0.187E+03 -.361E+02 0.127E+03   -.326E+01 0.668E+01 -.740E+01
   -.324E+03 0.265E+03 -.115E+03   0.324E+03 -.268E+03 0.104E+03   0.400E-01 0.278E+01 0.112E+02
   0.301E+03 -.680E+02 0.230E+03   -.300E+03 0.695E+02 -.219E+03   -.272E+00 -.159E+01 -.110E+02
   0.217E+03 -.525E+02 0.135E+03   -.221E+03 0.592E+02 -.143E+03   0.378E+01 -.674E+01 0.715E+01
   -.405E+02 -.295E+03 -.156E+03   0.322E+02 0.296E+03 0.160E+03   0.821E+01 -.382E+00 -.459E+01
   0.202E+03 0.173E+03 -.219E+03   -.195E+03 -.167E+03 0.218E+03   -.711E+01 -.565E+01 0.172E+01
   -.844E+02 -.422E+03 -.514E+02   0.872E+02 0.423E+03 0.504E+02   -.288E+01 -.117E+01 0.938E+00
   0.105E+03 0.311E+02 -.674E+02   -.104E+03 -.274E+02 0.667E+02   -.789E+00 -.385E+01 0.731E+00
   0.139E+03 0.105E+03 -.650E+02   -.137E+03 -.110E+03 0.628E+02   -.264E+01 0.533E+01 0.229E+01
   -.210E+02 -.178E+03 -.324E+02   0.247E+02 0.179E+03 0.282E+02   -.388E+01 -.775E+00 0.439E+01
   0.863E+02 -.949E+02 0.979E+02   -.862E+02 0.955E+02 -.960E+02   -.136E+00 -.608E+00 -.194E+01
   0.104E+03 -.743E+02 0.788E+02   -.104E+03 0.733E+02 -.851E+02   -.192E+00 0.109E+01 0.651E+01
   -.819E+02 0.682E+02 -.715E+02   0.818E+02 -.671E+02 0.779E+02   0.140E+00 -.110E+01 -.667E+01
   -.210E+03 0.703E+02 -.149E+02   0.211E+03 -.715E+02 0.128E+02   -.956E+00 0.124E+01 0.215E+01
   -.573E+02 0.725E+02 -.128E+03   0.602E+02 -.689E+02 0.126E+03   -.305E+01 -.370E+01 0.248E+01
   0.774E+02 0.120E+03 0.747E+02   -.813E+02 -.121E+03 -.707E+02   0.408E+01 0.800E+00 -.420E+01
   -.957E+02 -.241E+02 0.102E+03   0.928E+02 0.290E+02 -.997E+02   0.297E+01 -.510E+01 -.233E+01
   -.994E+01 0.136E+03 0.996E+02   0.936E+01 -.133E+03 -.103E+03   0.611E+00 -.314E+01 0.328E+01
   -.132E+03 -.521E+02 0.730E+02   0.131E+03 0.484E+02 -.724E+02   0.859E+00 0.386E+01 -.641E+00
   0.535E+02 -.647E+02 0.119E+03   -.563E+02 0.611E+02 -.116E+03   0.292E+01 0.373E+01 -.234E+01
   0.294E+01 -.144E+03 -.111E+03   -.228E+01 0.141E+03 0.114E+03   -.681E+00 0.319E+01 -.307E+01
   -.181E+03 0.270E+02 -.215E+03   0.195E+03 -.611E+02 0.221E+03   -.139E+02 0.342E+02 -.594E+01
   -.208E+03 0.228E+03 -.143E+03   0.227E+03 -.244E+03 0.142E+03   -.183E+02 0.161E+02 0.101E+01
   0.731E+02 -.153E+03 -.233E+03   -.520E+02 0.167E+03 0.251E+03   -.212E+02 -.146E+02 -.181E+02
   -.107E+03 -.158E+03 0.261E+03   0.133E+03 0.153E+03 -.276E+03   -.253E+02 0.533E+01 0.151E+02
   0.236E+03 0.588E+02 0.291E+03   -.241E+03 -.467E+02 -.316E+03   0.516E+01 -.121E+02 0.250E+02
   0.629E+02 0.174E+02 -.196E+03   -.371E+02 -.498E+01 0.213E+03   -.259E+02 -.125E+02 -.172E+02
   -.150E+03 -.120E+03 0.279E+03   0.178E+03 0.108E+03 -.291E+03   -.282E+02 0.118E+02 0.120E+02
   0.323E+02 -.468E+02 -.151E+03   -.408E+02 0.510E+02 0.155E+03   0.850E+01 -.414E+01 -.350E+01
   0.176E+03 -.294E+02 0.208E+03   -.190E+03 0.634E+02 -.214E+03   0.138E+02 -.342E+02 0.622E+01
   0.190E+03 -.211E+03 0.154E+03   -.208E+03 0.227E+03 -.152E+03   0.181E+02 -.154E+02 -.245E+01
   -.101E+03 -.123E+03 -.222E+03   0.106E+03 0.111E+03 0.247E+03   -.489E+01 0.120E+02 -.252E+02
   -.481E+02 -.991E+02 0.271E+03   0.686E+02 0.821E+02 -.293E+03   -.207E+02 0.170E+02 0.215E+02
   0.639E+02 0.110E+03 -.265E+03   -.847E+02 -.936E+02 0.287E+03   0.209E+02 -.166E+02 -.218E+02
   -.157E+02 0.155E+03 0.293E+03   -.105E+02 -.167E+03 -.311E+03   0.263E+02 0.118E+02 0.183E+02
   -.102E+03 0.120E+02 -.422E+02   0.791E+02 -.614E+01 0.539E+02   0.231E+02 -.586E+01 -.117E+02
   -.364E+02 0.478E+02 0.141E+03   0.450E+02 -.525E+02 -.144E+03   -.859E+01 0.471E+01 0.329E+01
   0.148E+03 0.121E+03 -.288E+03   -.176E+03 -.109E+03 0.300E+03   0.279E+02 -.118E+02 -.121E+02
   -.779E+02 0.131E+03 0.233E+03   0.565E+02 -.145E+03 -.250E+03   0.215E+02 0.140E+02 0.171E+02
   -.167E+03 -.208E+03 0.334E+02   0.154E+03 0.226E+03 -.201E+02   0.127E+02 -.187E+02 -.133E+02
   -.837E+02 -.123E+03 -.193E+03   0.822E+02 0.124E+03 0.206E+03   0.159E+01 -.963E+00 -.128E+02
   0.368E+03 -.780E+02 0.155E+03   -.396E+03 0.639E+02 -.157E+03   0.279E+02 0.141E+02 0.249E+01
   -.191E+03 0.301E+03 0.409E+02   0.214E+03 -.311E+03 -.269E+02   -.233E+02 0.981E+01 -.141E+02
   -.314E+03 -.332E+03 0.805E+02   0.323E+03 0.362E+03 -.742E+02   -.960E+01 -.300E+02 -.636E+01
   0.395E+03 0.149E+02 0.338E+02   -.422E+03 -.341E+02 -.215E+02   0.269E+02 0.192E+02 -.124E+02
   -.227E+03 0.252E+03 0.154E+03   0.264E+03 -.261E+03 -.157E+03   -.374E+02 0.861E+01 0.309E+01
   0.456E+03 0.421E+02 -.123E+03   -.479E+03 -.455E+02 0.132E+03   0.224E+02 0.341E+01 -.864E+01
   -.342E+01 0.354E+03 -.152E+03   0.199E+02 -.369E+03 0.179E+03   -.166E+02 0.145E+02 -.264E+02
   0.676E+02 -.370E+03 0.315E+01   -.906E+02 0.380E+03 -.157E+02   0.230E+02 -.106E+02 0.126E+02
   -.427E+03 -.426E+02 0.120E+03   0.449E+03 0.456E+02 -.129E+03   -.218E+02 -.301E+01 0.899E+01
   0.246E+03 -.274E+03 -.160E+03   -.283E+03 0.283E+03 0.163E+03   0.372E+02 -.904E+01 -.276E+01
   -.396E+01 -.329E+03 0.143E+03   -.124E+02 0.344E+03 -.170E+03   0.164E+02 -.147E+02 0.267E+02
   -.399E+03 0.647E+02 -.171E+03   0.426E+03 -.501E+02 0.174E+03   -.276E+02 -.146E+02 -.273E+01
   -.388E+03 0.694E+02 -.212E+02   0.416E+03 -.497E+02 0.108E+02   -.278E+02 -.197E+02 0.104E+02
   0.379E+03 0.294E+03 -.559E+02   -.388E+03 -.324E+03 0.499E+02   0.921E+01 0.299E+02 0.597E+01
   0.147E+03 0.197E+03 -.461E+02   -.134E+03 -.217E+03 0.330E+02   -.129E+02 0.193E+02 0.131E+02
   0.823E+02 0.138E+03 0.187E+03   -.805E+02 -.138E+03 -.200E+03   -.189E+01 0.834E+00 0.128E+02
   0.842E+02 -.326E+03 -.255E+03   -.637E+02 0.347E+03 0.268E+03   -.205E+02 -.217E+02 -.124E+02
   -.840E+02 -.292E+03 -.400E+03   0.893E+02 0.305E+03 0.421E+03   -.523E+01 -.136E+02 -.207E+02
   0.195E+03 0.153E+03 -.298E+03   -.221E+03 -.140E+03 0.318E+03   0.263E+02 -.132E+02 -.202E+02
   -.139E+02 0.170E+03 0.328E+03   -.108E+02 -.177E+03 -.353E+03   0.248E+02 0.663E+01 0.245E+02
   0.571E+00 -.204E+03 0.392E+03   0.235E+01 0.202E+03 -.422E+03   -.294E+01 0.243E+01 0.301E+02
   0.113E+03 0.262E+03 -.337E+03   -.116E+03 -.260E+03 0.366E+03   0.354E+01 -.271E+01 -.297E+02
   -.866E+02 0.310E+03 0.236E+03   0.660E+02 -.331E+03 -.248E+03   0.207E+02 0.215E+02 0.121E+02
   0.183E+03 -.418E+02 -.395E+03   -.189E+03 0.511E+02 0.415E+03   0.549E+01 -.939E+01 -.199E+02
   -.180E+03 0.456E+02 0.380E+03   0.186E+03 -.549E+02 -.400E+03   -.577E+01 0.932E+01 0.195E+02
   -.220E+03 -.171E+03 0.310E+03   0.245E+03 0.157E+03 -.332E+03   -.252E+02 0.136E+02 0.220E+02
   0.414E+02 -.315E+03 -.239E+03   -.166E+02 0.323E+03 0.262E+03   -.249E+02 -.756E+01 -.230E+02
   0.918E+02 0.319E+03 0.400E+03   -.973E+02 -.332E+03 -.421E+03   0.552E+01 0.131E+02 0.208E+02
   0.232E+03 -.528E+02 0.301E+03   -.230E+03 0.774E+02 -.319E+03   -.156E+01 -.248E+02 0.181E+02
   -.149E+03 0.130E+02 -.293E+03   0.143E+03 -.356E+02 0.313E+03   0.580E+01 0.226E+02 -.203E+02
   0.169E+03 -.197E+02 0.300E+03   -.163E+03 0.419E+02 -.321E+03   -.660E+01 -.223E+02 0.208E+02
   0.121E+03 0.117E+03 0.354E+03   -.112E+03 -.111E+03 -.376E+03   -.816E+01 -.644E+01 0.219E+02
   -.131E+03 -.113E+03 -.368E+03   0.122E+03 0.107E+03 0.390E+03   0.848E+01 0.606E+01 -.219E+02
   -.361E+03 0.139E+03 -.181E+03   0.360E+03 -.165E+03 0.197E+03   0.105E+01 0.261E+02 -.156E+02
   0.302E+03 -.339E+03 -.140E+03   -.326E+03 0.361E+03 0.131E+03   0.238E+02 -.218E+02 0.846E+01
   0.179E+03 -.384E+03 0.480E+02   -.185E+03 0.404E+03 -.510E+02   0.612E+01 -.195E+02 0.297E+01
   0.936E+02 0.270E+03 -.479E+02   -.970E+02 -.285E+03 0.267E+02   0.339E+01 0.158E+02 0.213E+02
   -.221E+03 -.265E+02 -.184E+03   0.228E+03 0.267E+02 0.180E+03   -.709E+01 -.164E+00 0.404E+01
   0.195E+03 0.233E+03 -.630E+02   -.206E+03 -.237E+03 0.383E+02   0.113E+02 0.378E+01 0.248E+02
   0.322E+03 0.334E+03 0.935E+02   -.339E+03 -.348E+03 -.103E+03   0.168E+02 0.137E+02 0.936E+01
   -.325E+03 0.338E+02 -.962E+02   0.348E+03 -.342E+02 0.733E+02   -.233E+02 0.402E+00 0.230E+02
   -.423E+03 -.608E+02 0.968E+00   0.444E+03 0.695E+02 -.258E+02   -.215E+02 -.865E+01 0.249E+02
   0.127E+03 -.263E+03 -.105E+02   -.136E+03 0.271E+03 -.170E+02   0.930E+01 -.863E+01 0.276E+02
   0.352E+03 -.161E+01 0.443E+02   -.374E+03 -.353E+01 -.200E+02   0.221E+02 0.514E+01 -.244E+02
   -.726E+02 0.224E+03 0.388E+02   0.803E+02 -.232E+03 -.110E+02   -.780E+01 0.797E+01 -.279E+02
   0.273E+03 0.134E+02 0.210E+03   -.281E+03 -.134E+02 -.206E+03   0.728E+01 -.524E-01 -.406E+01
   0.327E+03 -.257E+02 0.828E+02   -.350E+03 0.260E+02 -.602E+02   0.236E+02 -.388E+00 -.227E+02
   -.313E+03 0.330E+03 0.124E+03   0.337E+03 -.352E+03 -.116E+03   -.238E+02 0.214E+02 -.807E+01
   -.171E+03 0.459E+03 -.205E+02   0.177E+03 -.480E+03 0.235E+02   -.590E+01 0.205E+02 -.300E+01
   -.166E+03 -.168E+03 0.883E+02   0.177E+03 0.170E+03 -.632E+02   -.108E+02 -.250E+01 -.251E+02
   -.311E+03 -.341E+03 -.106E+03   0.327E+03 0.355E+03 0.115E+03   -.166E+02 -.140E+02 -.942E+01
   -.165E+03 -.302E+03 0.829E+02   0.170E+03 0.316E+03 -.615E+02   -.552E+01 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.322E+01 0.396E+01 0.226E+01   0.455E-12 0.227E-12 -.145E-11   0.343E+01 -.419E+01 -.190E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46149      3.98350      8.28770         0.022742     -0.002266      0.018034
     -1.28060      2.62401     12.88025        -0.002703     -0.003848      0.000894
      8.16118      9.12824      1.52444        -0.002484     -0.001370     -0.001121
      3.01197      7.85039      7.92482         0.000751      0.009891      0.003392
      3.85163      3.93035      6.45820        -0.000806     -0.004002     -0.000953
     -1.23425     10.43349     11.26866         0.004827     -0.001236     -0.004472
      4.94098      9.08346      1.39826        -0.008207      0.004369     -0.005809
      8.11892      1.28867      3.14623        -0.004086     -0.004288      0.001066
      1.93843      2.66816     13.00078         0.006086     -0.003682      0.007285
     -3.66665     11.63801     13.02771         0.000960     -0.008585      0.000489
      5.39179      8.94678     12.82041         0.000713      0.002636      0.001881
      1.48049      2.80683      1.57804         0.004824      0.005397      0.008297
     10.55123      0.10486      1.36711        -0.000626      0.001763     -0.000685
     -1.49881      5.22044      8.00321         0.000181     -0.006386      0.001332
      9.61989      3.91788      3.23772         0.002947      0.004708      0.004073
      5.10214      1.13479      3.32032         0.000963      0.002307     -0.002712
      1.71029      5.13121     11.19373        -0.004035      0.006331      0.007309
      8.39210      1.09322      6.23458         0.006883      0.008224      0.000035
     -1.53460     10.64058      8.16315        -0.003696      0.003969     -0.006909
      5.16890      6.62915      3.19672        -0.000739      0.004790     -0.000880
      1.77626     10.61836     11.08839         0.004943      0.004273     -0.001425
     -2.74916      7.82755     11.15491        -0.003830      0.001021     -0.000797
      8.37278      6.53331      6.40541         0.001037     -0.003654      0.004272
     -1.41199      5.07472     11.17099        -0.003263      0.005582      0.004904
      5.30319      1.30774      6.54071         0.001758     -0.003579      0.008282
      5.27694      6.62015      6.43492         0.016603      0.008035      0.003060
     -3.04089      7.90032      8.06711         0.001379      0.006225     -0.007091
      3.65428      3.88877      3.29505        -0.005771     -0.012269     -0.005877
      3.22738      7.87179     11.08869        -0.004115      0.015827      0.004116
      9.92401      3.84861      6.31959        -0.011918     -0.008680      0.001742
     -4.05607     11.83740      1.70284        -0.002480      0.001910      0.002008
      1.57651      5.16576      7.93902        -0.022295      0.002169     -0.011959
      1.55227     10.45879      7.86478        -0.006584      0.005045     -0.004039
     -5.11454      8.98006     12.99231         0.000868      0.002401      0.000308
      8.30399      6.66784      3.22161         0.007387     -0.012060     -0.007907
     10.93374     -0.08305     12.69598        -0.001820     -0.005213     -0.012223
     11.99063      2.76708      1.40626         0.004124     -0.002713      0.002849
     11.91280      1.26050      1.50932         0.006184      0.003335      0.002202
     -1.35668      8.80326     11.15975         0.003704     -0.005426     -0.000297
      0.01989      5.39743     11.56568        -0.004167      0.002787      0.004248
     -1.95221      6.86408      7.71099         0.003707      0.004641     -0.002164
      2.12936      6.55117      7.46516        -0.002868      0.000421     -0.006512
      6.77437      1.53081      6.84393        -0.004300     -0.000236      0.000041
      5.15792     10.64236     12.38019        -0.003578      0.003917     -0.002648
      6.59612      9.18564      1.54195         0.010096     -0.000407     -0.000156
     -5.03190     10.48649     12.88120        -0.001261     -0.005764     -0.006848
      8.24862      2.91773      3.28869        -0.001883      0.001390      0.003858
      4.72230      5.23842      6.90899        -0.002652      0.003831      0.006307
      4.48757      2.72117      2.84730        -0.006981      0.005468     -0.001518
      2.38815      9.02894     11.55240         0.008958     -0.004918      0.002288
      0.08928     10.25132      7.53710         0.003974     -0.000030     -0.008741
      8.78339      4.85099      6.71402         0.001029     -0.007256      0.016692
      0.28295      2.55280     12.86719        -0.010423     -0.005252      0.002285
      1.72208      1.11464      2.02159         0.004801     -0.001255      0.002728
      6.86171      6.36722      2.85191         0.001334     -0.001149     -0.003429
     10.98225      3.50379      2.24907         0.009030     -0.009387      0.002316
     -2.30585     10.95125     12.32676         0.001430     -0.004756      0.002249
     -1.86850      3.75921     11.86113         0.004713     -0.000355      0.002142
     11.14393      4.11530      7.19116        -0.007229     -0.000788      0.002793
      4.46037      7.69859      7.19816        -0.004085     -0.000113      0.002216
      4.70631      0.15981      7.31154         0.001546     -0.000021      0.005030
      4.67279      7.99707     11.50623        -0.002204     -0.003064     -0.007342
      4.47739      7.93114      2.40673        -0.005837     -0.001314      0.003710
      3.82994      0.02357      2.86950        -0.000411     -0.001642     -0.001348
     -4.28068      7.63498      7.21175         0.006840     -0.001715     -0.002511
      2.38583      3.81633     11.97780         0.000032      0.004897     -0.007881
      2.20826      3.77215      2.87590         0.001295      0.001411      0.002368
      3.05078     11.72997     11.52610         0.004025     -0.000831      0.001023
      8.75559      7.99293      2.54574        -0.004580     -0.000013     -0.000236
      2.16725     11.61866      7.12326         0.000489     -0.001763      0.000942
      2.40387      4.08763      7.18611        -0.002651     -0.001827      0.003042
     -4.10880      8.23237     12.15771        -0.007920      0.004023      0.001740
      9.19139      0.78634      2.08239        -0.000787      0.004621     -0.006612
     -0.21421      3.22378      1.67849        -0.003060     -0.005271     -0.002001
      0.24839     10.87197     11.72238         0.002879     -0.002275      0.007816
     -2.36261      6.16174     11.60032         0.003136     -0.008728      0.000678
      0.16505      5.04684      7.44867         0.008634     -0.002131     -0.000443
      2.30418      9.15869      7.33542         0.000557     -0.003356     -0.007628
      4.54668      2.61326      7.04472        -0.003606      0.002221      0.003686
      7.08635      8.52950     12.72977         0.009721      0.001359      0.002993
      4.33603     10.47786      1.84049        -0.003947     -0.001104      0.005014
      2.55218      1.27420     12.56791         0.006018      0.002768     -0.004263
      9.22783      5.57280      2.75130        -0.010629      0.004126     -0.014889
      6.69679      6.74517      6.89498        -0.005879      0.007728     -0.000660
      6.63049      0.87571      2.68669        -0.002766      0.004939     -0.007572
     -2.53331      9.28365      7.71141        -0.000049     -0.005636      0.000663
      2.62559      6.56489     11.52007        -0.002038     -0.000916      0.005306
      4.27029      5.18664      2.85723         0.001283     -0.002957     -0.001922
     11.69797      1.24879     12.41528         0.007759      0.003016     -0.000367
     -4.82565     10.50775      1.98948        -0.007078     -0.003705      0.005124
      9.42291      2.45403      6.62482         0.008100      0.009256     -0.008703
     11.71443      3.05824     14.39319         0.004277     -0.007479     -0.001249
     -1.52883     11.04474      9.79203         0.007220     -0.002266     -0.000614
     -1.49908      4.79867      9.67407         0.003063      0.004303      0.004721
      3.23633      7.86407      9.49820        -0.008193     -0.001253     -0.001856
      5.00878      1.19638      5.07141         0.000858      0.006841     -0.001899
      4.71024      8.59015     14.33381        -0.007866      0.001149     -0.002179
     -3.47749     11.81067      0.31405        -0.003729     -0.003781      0.002384
     10.30009      4.07274      4.86905        -0.008055      0.021102      0.002167
      5.05684      6.78601      4.96766        -0.003207     -0.003957     -0.002397
     -3.43188      7.75620      9.52704         0.002626     -0.003822     -0.001531
      1.77292      5.00408      9.41015        -0.001110      0.005182      0.006708
      3.63216      3.91071      4.88452         0.006055      0.002741     -0.000025
     10.34990     -0.06129     14.08438         0.004574     -0.001513     -0.002677
     -4.83750      8.69911      0.01062        -0.003649      0.008143      0.000390
      8.39468      0.64937      4.61499        -0.004328     -0.008506     -0.004471
      1.84405     10.53846      9.33548        -0.005818     -0.003981     -0.002394
      2.16141      3.17225      0.06490         0.004963      0.000862      0.006203
      8.43398      6.90592      4.72174         0.003402     -0.017602     -0.006857
 -----------------------------------------------------------------------------------
    total drift:                                0.209480     -0.227457      0.355785


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65981664 eV

  energy  without entropy=    -1006.65981664  energy(sigma->0) =    -1006.65981664
 
 d Force =-0.3745832E-04[-0.678E-04,-0.707E-05]  d Energy =-0.3693880E-04-0.520E-06
 d Force =-0.8742109E+00[-0.874E+00,-0.874E+00]  d Ewald  =-0.7581677E+00-0.116E+00


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


    POTLOK:  cpu time      2.2559: real time      2.2635


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


 stress matrix after NEB project (eV)
     -0.18166      0.00063     -0.01319
      0.00222     -0.13840     -0.00759
     -0.01315     -0.00973     -0.20441
  FORCES: max atom, RMS     0.029113    0.009657
  FORCE total and by dimension    0.100824    0.022742
  Stress total and by dimension    0.307314    0.204411


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     80.4876: real time     80.7867
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56693. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7342. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10233. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1295.443
                            User time (sec):     1271.879
                          System time (sec):       23.564
                         Elapsed time (sec):     1300.331
  
                   Maximum memory used (kb):      365672.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1300675
                          Major page faults:            0
                 Voluntary context switches:        18725
