 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.20  21:45:18
 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
   EDIFF = 1e-5
   NELMDL = 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 = 50
   IBRION = 2
   ISIF = 3
   POTIM = 0.2
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
 POTCAR:    PAW_PBE P_GW 19Mar2012                
 POTCAR:    PAW_PBE O_GW 19Mar2012                
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
   VRHFIN =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  5382.7943 eV,  395.6242 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu_sv_GW 05Dec2013                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   19.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)                               
   ENMAX  =  391.688; ENMIN  =  293.766 eV                                                          
   RCLOC  =    1.304    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  982.892                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.025    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2467   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  1  1.50       -76.2144   0.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -114.6929173     23  1.330                                                                 
     0     -4.6097111     23  1.700                                                                 
     0    204.0873900     23  1.330                                                                 
     1    -72.1324964     23  1.650                                                                 
     1    -76.2143949     23  1.650                                                                 
     1    136.0582600     23  1.650                                                                 
     2     -5.0393943     23  1.900                                                                 
     2     27.2116520     23  1.900                                                                 
     2    136.0582600     23  1.900                                                                 
     3     27.2116520     23  1.900                                                                 
     3    136.0582600     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =          11
   number of lm-projection operators is LMMAX =          41
 
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2779.1055 eV,  204.2585 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si_sv_GW 29Sep2009                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   28.085; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  547.578; ENMIN  =  410.683 eV                                                          
   RCLOC  =    1.712    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1153.827                                                                                
   RMAX   =    1.635    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.645    radius for radial grids                                                     
   RDEPT  =    1.500    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     2  1  1.50       -97.9619   0.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  0  0.50      -141.5006   0.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -95.5545942     23  1.400                                                                 
     1    -97.9619472     23  1.400                                                                 
     1     -4.0811372     23  1.400                                                                 
     0   -139.4969013     23  1.100                                                                 
     0   -141.5005904     23  1.100                                                                 
     0    -10.8127223     23  1.400                                                                 
     2     -1.3605826     23  1.600                                                                 
     2     81.6349560     23  1.600                                                                 
     3     -1.3605826     23  1.600                                                                 
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           9
   number of lm-projection operators is LMMAX =          29
 
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2216.7599 eV,  162.9273 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al_sv_GW 2Feb2008                                                               
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   26.982; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)                               
   ENMAX  =  411.109; ENMIN  =  308.331 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  707.732                                                                                
   RMAX   =    1.734    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.730    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  0  0.50      -106.1254   0.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     2  1  1.50       -68.0291   0.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
     4  3  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -108.1629450     23  1.300                                                                 
     0   -106.1254428     23  1.300                                                                 
     0     -7.7528455     23  1.700                                                                 
     1    -69.6401625     23  1.600                                                                 
     1    -68.0291300     23  1.600                                                                 
     1     -2.7120682     23  1.700                                                                 
     2     -5.4423304     23  1.700                                                                 
     2     81.6349560     23  1.700                                                                 
     3     13.6058260     23  1.700                                                                 
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE P_GW 19Mar2012                
   VRHFIN =P : s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   176.0430 eV,   12.9388 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE P_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    1.900; RWIGS  =    1.005    wigner-seitz radius (au A)                               
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  499.732                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.047    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.059    radius for radial grids                                                     
   RDEPT  =    1.900    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2084.0982   2.0000                                                             
     2  0  0.50      -173.9859   2.0000                                                             
     2  1  1.50      -124.4865   6.0000                                                             
     3  0  0.50       -13.9692   2.0000                                                             
     3  1  0.50        -5.5067   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.9691528     23  1.900                                                                 
     0    102.0436950     23  1.900                                                                 
     1     -5.5066939     23  1.900                                                                 
     1    102.0436950     23  1.900                                                                 
     2     -8.1634956     23  2.000                                                                 
     2     81.6349560     23  2.000                                                                 
     3     27.2116520     23  2.000                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O_GW 19Mar2012                
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.800    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    1.600; RWIGS  =    0.847    wigner-seitz radius (au A)                               
   ENMAX  =  434.431; ENMIN  =  325.824 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1139.609                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.629    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.652    radius for radial grids                                                     
   RDEPT  =    1.200    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    5 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
     4  3  2.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615316     23  1.150                                                                 
     0    -25.3221142     23  1.150                                                                 
     0    244.9048680     23  1.300                                                                 
     1     -9.0304908     23  1.500                                                                 
     1     -6.9258396     23  1.500                                                                 
     1    122.4524340     23  1.500                                                                 
     2     13.6058260     23  1.500                                                                 
     2    190.4815640     23  1.600                                                                 
     3     54.4233040     23  1.400                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 12.50, 25.00] = [ 43.76,175.03] Ry 
 Optimized for a Real-space Cutoff    1.31 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.501     1.929    0.62E-05    0.29E-05    0.96E-07
   0     10    12.501    14.662    0.26E-04    0.92E-06    0.15E-06
   0     10    12.501     1.372    0.25E-04    0.44E-05    0.48E-06
   1      9    12.501    11.888    0.42E-04    0.13E-03    0.34E-06
   1      9    12.501    14.079    0.31E-04    0.12E-03    0.60E-06
   1      9    12.501     3.753    0.89E-04    0.17E-04    0.70E-06
   2      9    12.501    18.366    0.31E-03    0.36E-03    0.47E-06
   2      9    12.501     8.394    0.16E-03    0.24E-03    0.33E-06
   2      9    12.501     7.524    0.35E-03    0.39E-03    0.51E-06
   3      8    12.501     8.922    0.33E-03    0.18E-03    0.57E-06
   3      8    12.501     2.546    0.27E-03    0.18E-03    0.48E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9    12.519    64.264    0.17E-03    0.13E-03    0.94E-06
   1      9    12.519    75.113    0.16E-03    0.13E-03    0.92E-06
   1      9    12.519    30.192    0.12E-03    0.12E-03    0.81E-06
   0     10    12.519    27.387    0.33E-03    0.36E-03    0.19E-05
   0     10    12.519    29.978    0.32E-03    0.35E-03    0.19E-05
   0     10    12.519     9.946    0.13E-03    0.14E-03    0.80E-06
   2      9    12.519     4.598    0.55E-04    0.21E-03    0.36E-06
   2      9    12.519     2.650    0.41E-04    0.17E-03    0.35E-06
   3      8    12.519     3.542    0.74E-04    0.11E-04    0.20E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 22.11
 optimisation between [QCUT,QGAM] = [ 12.38, 24.98] = [ 42.93,174.79] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.381   251.275    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381   237.878    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381    52.300    0.66E-04    0.34E-03    0.52E-06
   1      8    12.381    94.890    0.27E-03    0.74E-04    0.53E-06
   1      8    12.381    80.208    0.26E-03    0.68E-04    0.52E-06
   1      8    12.381    35.961    0.27E-03    0.12E-03    0.56E-06
   2      8    12.381     3.190    0.31E-03    0.83E-04    0.30E-06
   2      8    12.381     1.966    0.26E-03    0.12E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.90
 optimisation between [QCUT,QGAM] = [ 12.47, 24.94] = [ 43.56,174.24] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.472     8.355    0.38E-04    0.60E-04    0.46E-07
   0      9    12.472     1.401    0.68E-04    0.14E-03    0.11E-06
   1      8    12.472     4.747    0.19E-03    0.15E-03    0.72E-07
   1      8    12.472     2.025    0.21E-03    0.18E-03    0.84E-07
   2      8    12.472     3.169    0.26E-03    0.41E-04    0.58E-07
   2      8    12.472     3.441    0.12E-03    0.48E-04    0.10E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.35 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.519   116.464    0.13E-03    0.15E-03    0.46E-05
   0     10    12.519   116.329    0.13E-03    0.15E-03    0.44E-05
   0     10    12.519     0.942    0.35E-04    0.90E-04    0.23E-05
   1     10    12.519   133.003    0.28E-03    0.77E-04    0.26E-05
   1     10    12.519   116.443    0.28E-03    0.76E-04    0.26E-05
   1     10    12.519     2.481    0.45E-03    0.95E-04    0.45E-05
   2      9    12.519     2.237    0.21E-04    0.33E-04    0.21E-06
   2      9    12.519     2.497    0.16E-03    0.12E-03    0.32E-06
  PAW_PBE Cu_sv_GW 05Dec2013            :
 energy of atom  1       EATOM=-5382.7943
 kinetic energy error for atom=    0.0624 (will be added to EATOM!!)
  PAW_PBE Si_sv_GW 29Sep2009            :
 energy of atom  2       EATOM=-2779.1055
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Al_sv_GW 2Feb2008             :
 energy of atom  3       EATOM=-2216.7599
 kinetic energy error for atom=    0.0374 (will be added to EATOM!!)
  PAW_PBE P_GW 19Mar2012                :
 energy of atom  4       EATOM= -176.0430
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE O_GW 19Mar2012                :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0188 (will be added to EATOM!!)
 
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.1, (05/19/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.595  0.489  0.663-  95 2.04
   2  0.327  0.436  0.772-  87 1.58 102 1.62  66 1.63  40 1.63   8 3.09
   3  0.663  0.104  0.438-  91 1.56 106 1.62  70 1.64  43 1.64   9 3.06
   4  0.335  0.898  0.561-  86 1.56  93 1.62  61 1.64  51 1.65   6 3.07
   5  0.673  0.564  0.224-  88 1.57 100 1.62  63 1.63  55 1.63   7 3.14
   6  0.113  0.673  0.554-  65 1.59 101 1.60  41 1.60  86 1.67   4 3.07
   7  0.441  0.339  0.228-  67 1.59 103 1.61  49 1.61  88 1.65   5 3.14
   8  0.555  0.657  0.768-  62 1.58  50 1.60  87 1.64  95 1.64   2 3.09
   9  0.884  0.329  0.447-  59 1.59  52 1.60  99 1.61  91 1.67   3 3.06
  10  0.227  0.997  0.895-  82 1.72  46 1.74  98 1.74  57 1.74
  11  0.000  0.228  0.891-  92 1.72  89 1.73  58 1.73  53 1.76
  12  0.771  0.768  0.896-  62 1.69  80 1.74  97 1.76  44 1.76
  13  0.999  0.772  0.108- 105 1.72  90 1.72  69 1.73  45 1.76
  14  0.230  0.233  0.098-  67 1.68  74 1.74  54 1.76 108 1.77
  15  0.773  0.002  0.104-  81 1.72  38 1.74  73 1.74 104 1.74
  16  0.107  0.441  0.559-  59 1.69  41 1.71  77 1.77  94 1.78
  17  0.552  0.658  0.558-  60 1.73  95 1.73  42 1.75  78 1.75
  18  0.888  0.326  0.231-  99 1.68  83 1.74  56 1.74  47 1.77
  19  0.438  0.108  0.232-  49 1.69  64 1.72  85 1.75  96 1.78
  20  0.562  0.893  0.765-  50 1.70  68 1.72  75 1.74 107 1.78
  21  0.112  0.674  0.769- 101 1.68  72 1.73  76 1.74  39 1.77
  22  0.890  0.560  0.442-  65 1.70  52 1.71  84 1.78 109 1.78
  23  0.441  0.341  0.433- 103 1.70  71 1.74  48 1.76  79 1.77
  24  0.003  0.227  0.109-  56 1.52  74 1.52  92 1.53  38 1.54
  25  0.341  0.902  0.774-  75 1.51  39 1.51  57 1.51  93 1.57
  26  0.110  0.442  0.777-  94 1.50  76 1.51  58 1.52  40 1.58
  27  0.441  0.106  0.442-  79 1.49  96 1.51  61 1.55  43 1.56
  28  0.775  0.770  0.109-  81 1.51  97 1.51  45 1.52  63 1.55
  29  0.673  0.569  0.433-  84 1.51  48 1.52  60 1.52 100 1.57
  30  0.225  0.997  0.103-  64 1.52  90 1.52  54 1.53  98 1.54
  31  0.324  0.435  0.559-  77 1.50  71 1.51  42 1.53 102 1.57
  32  0.558  0.897  0.557-  78 1.50 107 1.51  70 1.54  51 1.56
  33  0.659  0.099  0.225-  47 1.51  85 1.51  73 1.51 106 1.57
  34  0.997  0.772  0.889-  72 1.52  80 1.52 105 1.53  46 1.54
  35  0.889  0.557  0.222- 109 1.50  83 1.51  69 1.52  55 1.58
  36  0.774  0.003  0.895-  68 1.52  89 1.52  44 1.53 104 1.53
  37  0.223  0.229  0.886-  82 1.51 108 1.51  53 1.52  66 1.56
  38  0.909  0.105  0.130-  24 1.54  15 1.74
  39  0.249  0.783  0.796-  25 1.51  21 1.77
  40  0.226  0.456  0.810-  26 1.58   2 1.63
  41  0.155  0.583  0.543-   6 1.60  16 1.71
  42  0.410  0.559  0.543-  31 1.53  17 1.75
  43  0.560  0.126  0.467-  27 1.56   3 1.64
  44  0.808  0.911  0.895-  36 1.53  12 1.76
  45  0.890  0.797  0.142-  28 1.52  13 1.76
  46  0.092  0.892  0.868-  34 1.54  10 1.74
  47  0.751  0.218  0.202-  33 1.51  18 1.77
  48  0.583  0.445  0.440-  29 1.52  23 1.76
  49  0.483  0.248  0.229-   7 1.61  19 1.69
  50  0.520  0.753  0.760-   8 1.60  20 1.70
  51  0.438  0.874  0.533-  32 1.56   4 1.65
  52  0.843  0.419  0.459-   9 1.60  22 1.71
  53  0.107  0.200  0.854-  37 1.52  11 1.76
  54  0.193  0.089  0.101-  30 1.53  14 1.76
  55  0.773  0.541  0.189-  35 1.58   5 1.63
  56  0.981  0.311  0.159-  24 1.52  18 1.74
  57  0.323  0.991  0.820-  25 1.51  10 1.74
  58  0.019  0.348  0.834-  26 1.52  11 1.73
  59  0.983  0.347  0.513-   9 1.59  16 1.69
  60  0.634  0.647  0.473-  29 1.52  17 1.73
  61  0.360  0.016  0.512-  27 1.55   4 1.64
  62  0.652  0.685  0.839-   8 1.58  12 1.69
  63  0.684  0.674  0.169-  28 1.55   5 1.63
  64  0.322  0.025  0.167-  30 1.52  19 1.72
  65  0.014  0.655  0.488-   6 1.59  22 1.70
  66  0.312  0.322  0.821-  37 1.56   2 1.63
  67  0.352  0.318  0.151-   7 1.59  14 1.68
  68  0.677  0.973  0.832-  36 1.52  20 1.72
  69  0.980  0.653  0.166-  35 1.52  13 1.73
  70  0.638  0.984  0.486-  32 1.54   3 1.64
  71  0.362  0.357  0.519-  31 1.51  23 1.74
  72  0.018  0.685  0.843-  34 1.52  21 1.73
  73  0.679  0.010  0.180-  33 1.51  15 1.74
  74  0.114  0.239  0.141-  24 1.52  14 1.74
  75  0.454  0.917  0.802-  25 1.51  20 1.74
  76  0.114  0.552  0.800-  26 1.51  21 1.74
  77  0.211  0.408  0.523-  31 1.50  16 1.77
  78  0.563  0.791  0.543-  32 1.50  17 1.75
  79  0.437  0.212  0.458-  27 1.49  23 1.77
  80  0.887  0.761  0.855-  34 1.52  12 1.74
  81  0.757  0.870  0.122-  28 1.51  15 1.72
  82  0.240  0.128  0.875-  37 1.51  10 1.72
  83  0.889  0.449  0.199-  35 1.51  18 1.74
  84  0.782  0.591  0.474-  29 1.51  22 1.78
  85  0.545  0.080  0.197-  33 1.51  19 1.75
  86  0.222  0.799  0.527-   4 1.56   6 1.67
  87  0.444  0.540  0.800-   2 1.58   8 1.64
  88  0.553  0.462  0.205-   5 1.57   7 1.65
  89  0.873  0.114  0.862-  36 1.52  11 1.73
  90  0.125  0.887  0.137-  30 1.52  13 1.72
  91  0.776  0.202  0.475-   3 1.56   9 1.67
  92  0.008  0.250  0.007-  24 1.53  11 1.72
  93  0.344  0.925  0.669-  25 1.57   4 1.62
  94  0.097  0.414  0.678-  26 1.50  16 1.78
  95  0.591  0.637  0.666-   8 1.64  17 1.73   1 2.04
  96  0.410  0.058  0.347-  27 1.51  19 1.78
  97  0.754  0.727  0.011-  28 1.51  12 1.76
  98  0.259  0.981  0.007-  30 1.54  10 1.74
  99  0.913  0.318  0.342-   9 1.61  18 1.68
 100  0.695  0.603  0.330-  29 1.57   5 1.62
 101  0.084  0.684  0.659-   6 1.60  21 1.68
 102  0.312  0.410  0.664-  31 1.57   2 1.62
 103  0.394  0.346  0.327-   7 1.61  23 1.70
 104  0.740  0.017  0.992-  36 1.53  15 1.74
 105  0.991  0.751  0.992-  34 1.53  13 1.72
 106  0.656  0.078  0.330-  33 1.57   3 1.62
 107  0.590  0.947  0.651-  32 1.51  20 1.78
 108  0.245  0.274  0.982-  37 1.51  14 1.77
 109  0.901  0.585  0.322-  35 1.50  22 1.78
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7379399766
 B/A-ratio  =     0.9899861867
 C/A-ratio  =     1.0663609215
 COS(alpha) =     0.0042191015
 COS(beta)  =     0.0086288821
 COS(gamma) =     0.4964675652
  
  Lattice vectors:
  
 A1 = (   6.9248355627,  11.8648454219,   0.0555908459)
 A2 = (  -6.7927597706,  11.7825195292,   0.0271003283)
 A3 = (   0.0345458031,   0.0575658165,  14.6494484980)


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 :    2375.9068

  direct lattice vectors                    reciprocal lattice vectors
    13.717595333  0.082325893  0.028490518     0.072648409  0.041883427 -0.000335900
    -6.792759771 11.782519529  0.027100328    -0.000506918  0.084580009 -0.000331166
     0.034545803  0.057565816 14.649448498    -0.000140350 -0.000237922  0.068263221

  length of vectors
    13.717871956 13.600370811 14.649602334     0.083857770  0.084582176  0.068263780

  position of ions in fractional coordinates (direct lattice)
     0.595215316  0.489137275  0.663298355
     0.327204215  0.436130732  0.772215598
     0.663046741  0.104314982  0.438361530
     0.335355111  0.898001363  0.561086720
     0.672566021  0.563888477  0.223965435
     0.112975792  0.673296920  0.554469636
     0.440724900  0.339490843  0.228135561
     0.555230373  0.657332235  0.767726025
     0.884054128  0.328523631  0.446951368
     0.226621719  0.996885181  0.894774984
     0.000392907  0.227825115  0.891260958
     0.770998772  0.767523376  0.896012423
     0.998792772  0.772158538  0.107958130
     0.229799709  0.233001245  0.098157147
     0.773038009  0.002378722  0.104329244
     0.107228447  0.441490272  0.558618949
     0.551624044  0.657531544  0.558161165
     0.887504447  0.325529603  0.231066473
     0.438490527  0.107553809  0.231722937
     0.561788731  0.893235741  0.765197267
     0.111652238  0.674374984  0.769418436
     0.889732773  0.560161847  0.441757872
     0.440993432  0.341288372  0.433160346
     0.003158224  0.226664892  0.109464148
     0.341441199  0.901729344  0.774493302
     0.110474333  0.442261475  0.777488946
     0.440621336  0.105728001  0.442130981
     0.774515596  0.769611755  0.108541094
     0.672871109  0.568679508  0.433005868
     0.224983557  0.996981189  0.103138125
     0.324094491  0.434944172  0.558881557
     0.558135939  0.897170262  0.556835221
     0.658782894  0.099045178  0.224544893
     0.996588669  0.772112735  0.889323602
     0.888830683  0.557144552  0.221939731
     0.774485156  0.002684882  0.895222642
     0.223201156  0.228850225  0.885939349
     0.909259325  0.105247421  0.129558860
     0.248680803  0.783100731  0.796080931
     0.226095231  0.456109321  0.809762853
     0.154871684  0.582892223  0.542524815
     0.409940323  0.559205374  0.542672527
     0.559580970  0.126280451  0.466730251
     0.807952655  0.911042015  0.895096444
     0.890245177  0.797340660  0.141908783
     0.091844486  0.892181003  0.867553743
     0.750582468  0.217680504  0.202073943
     0.583460823  0.444762945  0.439624052
     0.482739874  0.247794612  0.229283412
     0.519763440  0.753075097  0.759531109
     0.438352465  0.874440450  0.532852951
     0.842718619  0.419165605  0.458968394
     0.106628060  0.200472355  0.854471370
     0.192674866  0.089373740  0.100814948
     0.772530475  0.540917436  0.188511460
     0.980963675  0.311352117  0.159194146
     0.322733247  0.990663595  0.820310303
     0.019038691  0.347742447  0.834131871
     0.982829876  0.346817422  0.513029853
     0.633974492  0.646572667  0.473192595
     0.359696084  0.016291346  0.511853561
     0.651799342  0.684677571  0.838561512
     0.684148878  0.673910384  0.169396323
     0.321891272  0.024968699  0.167142880
     0.014087436  0.654870211  0.488254542
     0.312042137  0.321632843  0.821344844
     0.351932308  0.317842901  0.150551077
     0.676771508  0.973401377  0.831744778
     0.980133391  0.653007719  0.165946532
     0.637737326  0.984433821  0.485703738
     0.361592906  0.356574285  0.519076140
     0.017823205  0.684829786  0.842931116
     0.679235420  0.010330713  0.180329376
     0.113992903  0.238890225  0.140702692
     0.454398850  0.917498831  0.801602908
     0.113698253  0.551863409  0.800178268
     0.211181325  0.408440625  0.522996176
     0.563391684  0.790854321  0.542869336
     0.436503717  0.211820503  0.457951103
     0.887009174  0.760842561  0.855481721
     0.756718618  0.869564715  0.121522839
     0.240189837  0.128002769  0.874981868
     0.888677957  0.449149829  0.198630441
     0.782330508  0.590695582  0.473812592
     0.544612672  0.079850306  0.197127270
     0.221677590  0.799118401  0.526579304
     0.443615052  0.539954498  0.799867033
     0.553048826  0.461674543  0.204729549
     0.873068360  0.113501244  0.861629879
     0.125352882  0.887137243  0.137375006
     0.775851062  0.202394391  0.474676578
     0.007607000  0.250312197  0.007070849
     0.344239960  0.924818084  0.669262873
     0.097211302  0.413703934  0.677924733
     0.591080925  0.636727793  0.665595053
     0.409843015  0.057873303  0.346996084
     0.754353439  0.726808719  0.011472019
     0.258645556  0.980879502  0.006589251
     0.912836098  0.317532430  0.342441350
     0.694755807  0.603190011  0.329653954
     0.083809056  0.683774173  0.658825205
     0.311921021  0.410497902  0.664112306
     0.393587277  0.346165024  0.327219780
     0.740455823  0.016829956  0.992056612
     0.990748994  0.750827624  0.992063293
     0.656430487  0.078431445  0.330130350
     0.590127882  0.946768331  0.651046652
     0.245157852  0.274021070  0.982146949
     0.900897611  0.585136535  0.321616405

  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)
     0.072648409  0.041883427 -0.000335900     1.000000000  0.000000000 -0.000000000
    -0.000506918  0.084580009 -0.000331166     0.000000000  1.000000000  0.000000000
    -0.000140350 -0.000237922  0.068263221    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083857770  0.084582176  0.068263780

  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 =   2779   max aug-charges    IRDMAX=  10054
   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  10.18, 10.27, 10.21 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.36, 20.54, 20.43 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.  27.40 27.16 29.26*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    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.31E+47 mass=  -0.430E-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.               =      21.80       147.10
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.124993  2.125929 17.219659  1.265609
  Thomas-Fermi vector in A             =   2.261668
 
 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 :     2375.91
      direct lattice vectors                 reciprocal lattice vectors
    13.717595333  0.082325893  0.028490518     0.072648409  0.041883427 -0.000335900
    -6.792759771 11.782519529  0.027100328    -0.000506918  0.084580009 -0.000331166
     0.034545803  0.057565816 14.649448498    -0.000140350 -0.000237922  0.068263221

  length of vectors
    13.717871956 13.600370811 14.649602334     0.083857770  0.084582176  0.068263780


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2377.60
      direct lattice vectors                 reciprocal lattice vectors
    13.720988794  0.080471300  0.031310261     0.072636220  0.041882752 -0.000355085
    -6.795688170 11.785826332  0.027431469    -0.000495171  0.084562956 -0.000340351
     0.037500102  0.059196721 14.653345633    -0.000154277 -0.000247796  0.068245197

  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) 
   0.59521532  0.48913728  0.66329835
   0.32720421  0.43613073  0.77221560
   0.66304674  0.10431498  0.43836153
   0.33535511  0.89800136  0.56108672
   0.67256602  0.56388848  0.22396544
   0.11297579  0.67329692  0.55446964
   0.44072490  0.33949084  0.22813556
   0.55523037  0.65733224  0.76772602
   0.88405413  0.32852363  0.44695137
   0.22662172  0.99688518  0.89477498
   0.00039291  0.22782511  0.89126096
   0.77099877  0.76752338  0.89601242
   0.99879277  0.77215854  0.10795813
   0.22979971  0.23300124  0.09815715
   0.77303801  0.00237872  0.10432924
   0.10722845  0.44149027  0.55861895
   0.55162404  0.65753154  0.55816117
   0.88750445  0.32552960  0.23106647
   0.43849053  0.10755381  0.23172294
   0.56178873  0.89323574  0.76519727
   0.11165224  0.67437498  0.76941844
   0.88973277  0.56016185  0.44175787
   0.44099343  0.34128837  0.43316035
   0.00315822  0.22666489  0.10946415
   0.34144120  0.90172934  0.77449330
   0.11047433  0.44226148  0.77748895
   0.44062134  0.10572800  0.44213098
   0.77451560  0.76961176  0.10854109
   0.67287111  0.56867951  0.43300587
   0.22498356  0.99698119  0.10313813
   0.32409449  0.43494417  0.55888156
   0.55813594  0.89717026  0.55683522
   0.65878289  0.09904518  0.22454489
   0.99658867  0.77211274  0.88932360
   0.88883068  0.55714455  0.22193973
   0.77448516  0.00268488  0.89522264
   0.22320116  0.22885023  0.88593935
   0.90925933  0.10524742  0.12955886
   0.24868080  0.78310073  0.79608093
   0.22609523  0.45610932  0.80976285
   0.15487168  0.58289222  0.54252482
   0.40994032  0.55920537  0.54267253
   0.55958097  0.12628045  0.46673025
   0.80795265  0.91104201  0.89509644
   0.89024518  0.79734066  0.14190878
   0.09184449  0.89218100  0.86755374
   0.75058247  0.21768050  0.20207394
   0.58346082  0.44476295  0.43962405
   0.48273987  0.24779461  0.22928341
   0.51976344  0.75307510  0.75953111
   0.43835247  0.87444045  0.53285295
   0.84271862  0.41916561  0.45896839
   0.10662806  0.20047235  0.85447137
   0.19267487  0.08937374  0.10081495
   0.77253047  0.54091744  0.18851146
   0.98096367  0.31135212  0.15919415
   0.32273325  0.99066360  0.82031030
   0.01903869  0.34774245  0.83413187
   0.98282988  0.34681742  0.51302985
   0.63397449  0.64657267  0.47319260
   0.35969608  0.01629135  0.51185356
   0.65179934  0.68467757  0.83856151
   0.68414888  0.67391038  0.16939632
   0.32189127  0.02496870  0.16714288
   0.01408744  0.65487021  0.48825454
   0.31204214  0.32163284  0.82134484
   0.35193231  0.31784290  0.15055108
   0.67677151  0.97340138  0.83174478
   0.98013339  0.65300772  0.16594653
   0.63773733  0.98443382  0.48570374
   0.36159291  0.35657428  0.51907614
   0.01782321  0.68482979  0.84293112
   0.67923542  0.01033071  0.18032938
   0.11399290  0.23889022  0.14070269
   0.45439885  0.91749883  0.80160291
   0.11369825  0.55186341  0.80017827
   0.21118132  0.40844062  0.52299618
   0.56339168  0.79085432  0.54286934
   0.43650372  0.21182050  0.45795110
   0.88700917  0.76084256  0.85548172
   0.75671862  0.86956471  0.12152284
   0.24018984  0.12800277  0.87498187
   0.88867796  0.44914983  0.19863044
   0.78233051  0.59069558  0.47381259
   0.54461267  0.07985031  0.19712727
   0.22167759  0.79911840  0.52657930
   0.44361505  0.53995450  0.79986703
   0.55304883  0.46167454  0.20472955
   0.87306836  0.11350124  0.86162988
   0.12535288  0.88713724  0.13737501
   0.77585106  0.20239439  0.47467658
   0.00760700  0.25031220  0.00707085
   0.34423996  0.92481808  0.66926287
   0.09721130  0.41370393  0.67792473
   0.59108092  0.63672779  0.66559505
   0.40984301  0.05787330  0.34699608
   0.75435344  0.72680872  0.01147202
   0.25864556  0.98087950  0.00658925
   0.91283610  0.31753243  0.34244135
   0.69475581  0.60319001  0.32965395
   0.08380906  0.68377417  0.65882521
   0.31192102  0.41049790  0.66411231
   0.39358728  0.34616502  0.32721978
   0.74045582  0.01682996  0.99205661
   0.99074899  0.75082762  0.99206329
   0.65643049  0.07843144  0.33013035
   0.59012788  0.94676833  0.65104665
   0.24515785  0.27402107  0.98214695
   0.90089761  0.58513653  0.32161641
 
 position of ions in cartesian coordinates  (Angst):
   4.86524500  5.85045444  9.74716886
   1.55260052  5.21010947 11.33367414
   8.40196381  1.30891387  6.44347218
  -1.48025863 10.64062643  8.25350159
   5.40336662  6.71228934  3.31541342
  -3.00463344  7.97435344  8.14413969
   3.74748722  4.04947337  3.36381694
   3.17784732  7.83493451 11.28039558
   9.91095497  3.96934576  6.58168130
  -3.63198580 11.81598440 13.14143253
  -1.51138220  2.73569237 13.06266683
   5.39360071  9.15841202 13.16885414
   8.45967712  9.18641425  1.63090893
   1.57296885  2.76991068  1.45080959
  10.59166863  0.09767418  1.55045461
  -1.50872298  5.24285279  8.19847904
   3.11978372  7.82492220  8.21028862
   9.97116485  3.92192503  3.41910381
   5.29245347  1.31669330  3.41002080
   1.66528902 10.61486652 11.24993059
  -3.02268687  7.99932049 11.29301256
   8.41521016  6.69879610  6.51203871
   3.74604340  4.08247732  6.36737334
  -1.49257539  2.67724491  1.60982207
  -1.41472313 10.69733739 11.38006474
  -1.46187478  5.26480615 11.40491718
   5.34135404  1.30746841  6.49239382
   5.40045339  9.13797648  1.63299024
   5.38222884  6.78079846  6.37787901
  -3.68245733 11.77140953  1.54434507
   1.51063282  5.18359204  8.20832733
   1.58125721 10.64892985  8.19754409
   8.37188414  1.23416275  3.31091207
   8.45674615  9.23067307 13.07741814
   8.41573761  6.65051649  3.29171671
  10.63676239  0.14692908 13.13665624
   1.53786401  2.76580731 12.99108390
  11.76240675  1.32239354  1.92672335
  -1.88061125  9.29319957 11.69045393
   0.03121575  5.43934514 11.88138150
  -1.81623780  6.91191984  7.96789829
   1.84359475  6.65383633  7.97668729
   6.83443611  1.56083759  6.85670577
   4.92559985 10.85241271 13.16037778
   6.80078188  9.47614122  2.12585714
  -4.77051540 10.56964272 12.73597898
   8.82451599  2.63824972  2.98755552
   4.99769878  5.31376934  6.46892624
   4.94674175  2.97258574  3.37934436
   2.04068493  8.95963505 11.16192877
   0.09168565 10.36987356  7.84218837
   8.72863717  5.03462539  6.75900286
   0.13043843  2.42003603 12.52600508
   2.03942423  1.07471346  1.48479486
   6.92945052  6.44782133  2.79825775
  11.34702208  3.75843525  2.36849234
  -2.27387745 11.74630429 12.05313568
  -2.07215009  4.14686703 12.22953824
  11.14393811  4.19682838  7.55300461
   4.32093955  7.69768731  6.96759515
   4.84118451  0.25103067  7.50906181
   4.31923813  8.16915930 12.32158877
   4.81301805  8.00643686  2.51931766
   4.25174192  0.33031588  2.45839852
  -4.23826313  7.74528758  7.17080833
   2.12406715  3.86261579 12.04985559
   2.67383542  3.78262992  2.22413063
   2.70032925 11.57271662 12.23026336
   9.01508142  7.78431941  2.47664640
   2.07797913 11.67957295  7.16013985
   2.55599361  4.26099297  7.62414443
  -4.37827297  8.11901166 12.36754287
   9.25353220  0.18802129  2.66135765
  -0.05415471  2.83221297  2.07093856
   0.02860242 10.89400161 11.78085109
  -2.16136613  6.55776462 11.74036532
   0.14052824  4.85995203  7.67869108
   2.37504957  9.39588893  7.99022012
   4.56475585  2.55807710  6.72690772
   7.02896547  9.08691266 12.57822585
   4.47781367 10.31495633  1.82536737
   2.45556189  1.57833801 12.82831385
   9.14641955  5.37671216  2.94731741
   6.73560838  7.05156370  6.97939021
   6.93518222  0.99702130  2.90548605
  -2.36914475  9.46419094  7.74206847
   2.44518263  6.44459042 11.74488267
   4.45752828  5.49700498  3.02744317
  11.23517747  1.45880719 12.65035263
  -4.30182433 10.47093978  2.04008115
   9.28439252  2.47591364  6.98133943
  -1.59571661  2.95034165  0.11058430
  -1.53680239 10.96355367  9.83920244
  -1.45326669  4.92150298  9.94520457
   3.80606351  7.58923445  9.78469618
   5.24092844  0.73560912  5.09654629
   5.41127449  8.62640114  0.20924742
  -3.11465612 11.57890444  0.13047999
  10.37682460  3.83619502  5.05118933
   5.44444233  7.18327127  4.86538922
  -3.47229533  8.10140802  9.67234418
   1.51333500  4.90060889  9.74889044
   3.05895922  4.12993525  4.81418400
  10.07722289  0.31636652 14.55463432
   8.52477373  8.98531437 14.58175474
   8.48328643  0.99716548  4.85705513
   1.68645658 11.24137719  9.57994518
   1.53554596  3.30537954 14.40232188
   8.39456745  6.98706396  4.75302740
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79285

 maximum and minimum number of plane-waves per node :      1986     1978

 maximum number of plane-waves:     79285
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      45312.51 KBytes
  max/ min on nodes  :       1551.97        993.02


 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    56434. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6984. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
     INWAV:  cpu time      2.9801: real time      2.9876
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

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


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


 Maximum index for non-local projection operator          402
 Maximum index for augmentation-charges          497 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0034: real time      0.0035


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




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


    POTLOK:  cpu time      0.5500: real time      0.5523
    SETDIJ:  cpu time      1.7971: real time      1.8015
    TRIAL :  cpu time      3.5396: real time      3.5524
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.8956: real time      5.9153

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.1008968E+04  (-0.3250524E-03)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3373766 magnetization       0.0576623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.43763165
  Ewald energy   TEWEN  =     -3598.52148606
  -Hartree energ DENC   =    -65855.27158314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56098867
  PAW double counting   =     84580.23313900   -92014.24926776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.43470965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96844569 eV

  energy without entropy =    -1008.96844569  energy(sigma->0) =    -1008.96844569


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




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


    TRIAL :  cpu time      3.0543: real time      3.0616
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0558: real time      3.0630

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.8610623E-04  (-0.8610669E-04)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3373766 magnetization       0.0576623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.43763165
  Ewald energy   TEWEN  =     -3598.52148606
  -Hartree energ DENC   =    -65855.27158314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56098867
  PAW double counting   =     84580.23313900   -92014.24926776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.43479576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96853180 eV

  energy without entropy =    -1008.96853180  energy(sigma->0) =    -1008.96853180


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




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


    TRIAL :  cpu time      2.3207: real time      2.3262
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3217: real time      2.3275

 eigenvalue-minimisations  :  2140
 total energy-change (2. order) :-0.1073703E-04  (-0.1073708E-04)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3373766 magnetization       0.0576623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.43763165
  Ewald energy   TEWEN  =     -3598.52148606
  -Hartree energ DENC   =    -65855.27158314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56098867
  PAW double counting   =     84580.23313900   -92014.24926776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.43480650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96854253 eV

  energy without entropy =    -1008.96854253  energy(sigma->0) =    -1008.96854253


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




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


    TRIAL :  cpu time      1.7318: real time      1.7359
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7332: real time      1.7374

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) :-0.3106630E-05  (-0.3107368E-05)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3373766 magnetization       0.0576623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.43763165
  Ewald energy   TEWEN  =     -3598.52148606
  -Hartree energ DENC   =    -65855.27158314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56098867
  PAW double counting   =     84580.23313900   -92014.24926776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.43480960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96854564 eV

  energy without entropy =    -1008.96854564  energy(sigma->0) =    -1008.96854564


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




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


    TRIAL :  cpu time      1.6195: real time      1.6234
    CORREC:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.1578: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      1.7786: real time      1.7830

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.8400530E-06  (-0.8387142E-06)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3415208 magnetization       0.0576988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.43763165
  Ewald energy   TEWEN  =     -3598.52148606
  -Hartree energ DENC   =    -65855.27158314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56098867
  PAW double counting   =     84580.23313900   -92014.24926776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.43481044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96854648 eV

  energy without entropy =    -1008.96854648  energy(sigma->0) =    -1008.96854648


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




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


    POTLOK:  cpu time      0.5247: real time      0.5287
    SETDIJ:  cpu time      1.7759: real time      1.7801
    TRIAL :  cpu time      1.8797: real time      1.8855
    CORREC:  cpu time      3.1829: real time      3.1912
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.5273: real time      7.5504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5874989E-04  (-0.4586877E-06)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3415406 magnetization       0.0576995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.43763165
  Ewald energy   TEWEN  =     -3598.52148606
  -Hartree energ DENC   =    -65854.16643643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50131327
  PAW double counting   =     84580.36282202   -92014.78986754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.06942375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96860523 eV

  energy without entropy =    -1008.96860523  energy(sigma->0) =    -1008.96860523


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




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


    POTLOK:  cpu time      0.4645: real time      0.4656
    SETDIJ:  cpu time      1.8135: real time      1.8178
    TRIAL :  cpu time      2.0908: real time      2.0960
    CORREC:  cpu time      3.3930: real time      3.4013
    EDDIAG:  cpu time      0.4979: real time      0.4994
    CHARGE:  cpu time      0.1536: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      8.4142: real time      8.4352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7863564E-06  (-0.4296423E-06)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3415594 magnetization       0.0577002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.43763165
  Ewald energy   TEWEN  =     -3598.52148606
  -Hartree energ DENC   =    -65854.17246120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50155893
  PAW double counting   =     84580.36753953   -92014.79666904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.06156143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96860602 eV

  energy without entropy =    -1008.96860602  energy(sigma->0) =    -1008.96860602


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


  average scaling for gradient   0.8579


 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 -86.1519       2 -53.9142       3 -54.1893       4 -54.2170       5 -53.7801
       6 -51.7077       7 -51.9252       8 -52.4270       9 -51.6652      10-105.9893
      11-105.9101      12-105.5091      13-105.8900      14-105.4041      15-106.0391
      16-104.7429      17-106.0106      18-105.3395      19-105.6401      20-105.8071
      21-105.3072      22-104.8021      23-105.6434      24 -84.8978      25 -85.5068
      26 -85.1767      27 -86.0203      28 -85.4237      29 -85.2337      30 -85.0282
      31 -85.2547      32 -86.1320      33 -85.5023      34 -84.8928      35 -85.2013
      36 -85.0688      37 -85.4173      38-125.3005      39-125.4935      40-126.2010
      41-123.5364      42-125.4831      43-126.8072      44-125.2976      45-125.5792
      46-125.2911      47-125.4966      48-125.3844      49-123.9433      50-124.2985
      51-126.8728      52-123.4890      53-125.5802      54-125.2642      55-126.2239
      56-125.0521      57-125.5566      58-125.3506      59-123.4265      60-125.4890
      61-126.7329      62-124.1499      63-126.2459      64-125.3347      65-123.4637
      66-126.2678      67-123.8122      68-125.4139      69-125.3645      70-126.7948
      71-125.3878      72-125.0311      73-125.6083      74-125.0564      75-125.5658
      76-125.2846      77-125.0472      78-126.0833      79-125.8807      80-125.0850
      81-125.6722      82-125.6344      83-125.2922      84-125.0587      85-125.5063
      86-125.0995      87-125.2895      88-125.0784      89-125.3053      90-125.2840
      91-125.0814      92-125.3058      93-126.6119      94-125.1619      95-124.8807
      96-125.8655      97-125.4653      98-125.3244      99-123.6781     100-126.1962
     101-123.6744     102-126.3087     103-123.7523     104-125.3606     105-125.3076
     106-126.6048     107-125.9686     108-125.4284     109-125.1777
 
 
 
 E-fermi :   1.7381     XC(G=0):  -6.5002     alpha+bet : -5.9190

 Fermi energy:         1.7380874483

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1637      1.00000
      2    -140.1350      1.00000
      3    -139.8604      1.00000
      4    -139.7250      1.00000
      5    -138.3629      1.00000
      6    -137.8598      1.00000
      7    -137.6403      1.00000
      8    -137.6008      1.00000
      9    -113.5488      1.00000
     10    -106.8637      1.00000
     11    -106.8371      1.00000
     12    -106.8134      1.00000
     13    -106.7330      1.00000
     14    -106.7142      1.00000
     15    -106.6310      1.00000
     16    -106.4674      1.00000
     17    -106.4635      1.00000
     18    -106.3328      1.00000
     19    -106.2265      1.00000
     20    -106.1634      1.00000
     21    -106.1298      1.00000
     22    -105.6253      1.00000
     23    -105.5656      1.00000
     24     -94.4161      1.00000
     25     -94.3958      1.00000
     26     -94.3846      1.00000
     27     -94.3709      1.00000
     28     -94.3331      1.00000
     29     -94.3031      1.00000
     30     -94.1021      1.00000
     31     -94.0904      1.00000
     32     -94.0448      1.00000
     33     -93.9633      1.00000
     34     -93.9529      1.00000
     35     -93.9078      1.00000
     36     -92.6029      1.00000
     37     -92.5781      1.00000
     38     -92.5553      1.00000
     39     -92.1094      1.00000
     40     -92.0627      1.00000
     41     -92.0514      1.00000
     42     -91.9007      1.00000
     43     -91.8582      1.00000
     44     -91.8381      1.00000
     45     -91.8279      1.00000
     46     -91.7973      1.00000
     47     -91.7871      1.00000
     48     -69.5177      1.00000
     49     -69.4559      1.00000
     50     -69.3863      1.00000
     51     -66.6040      1.00000
     52     -66.5910      1.00000
     53     -66.5840      1.00000
     54     -66.5824      1.00000
     55     -66.5665      1.00000
     56     -66.5517      1.00000
     57     -66.5451      1.00000
     58     -66.5403      1.00000
     59     -66.5347      1.00000
     60     -66.4732      1.00000
     61     -66.4669      1.00000
     62     -66.4577      1.00000
     63     -66.4462      1.00000
     64     -66.4453      1.00000
     65     -66.4251      1.00000
     66     -66.3859      1.00000
     67     -66.3588      1.00000
     68     -66.3334      1.00000
     69     -66.2206      1.00000
     70     -66.2176      1.00000
     71     -66.2084      1.00000
     72     -66.1947      1.00000
     73     -66.1630      1.00000
     74     -66.1583      1.00000
     75     -66.0876      1.00000
     76     -66.0683      1.00000
     77     -66.0282      1.00000
     78     -65.9828      1.00000
     79     -65.9655      1.00000
     80     -65.9200      1.00000
     81     -65.9179      1.00000
     82     -65.8972      1.00000
     83     -65.8857      1.00000
     84     -65.8641      1.00000
     85     -65.8578      1.00000
     86     -65.8253      1.00000
     87     -65.3962      1.00000
     88     -65.3524      1.00000
     89     -65.3344      1.00000
     90     -65.3119      1.00000
     91     -65.2946      1.00000
     92     -65.2524      1.00000
     93     -25.6666      1.00000
     94     -25.3419      1.00000
     95     -24.9656      1.00000
     96     -24.9489      1.00000
     97     -24.9226      1.00000
     98     -24.8640      1.00000
     99     -24.6683      1.00000
    100     -24.6417      1.00000
    101     -24.5215      1.00000
    102     -24.4971      1.00000
    103     -24.3472      1.00000
    104     -24.3066      1.00000
    105     -24.1852      1.00000
    106     -24.1665      1.00000
    107     -23.8992      1.00000
    108     -23.3396      1.00000
    109     -23.2926      1.00000
    110     -23.1547      1.00000
    111     -23.1203      1.00000
    112     -22.9462      1.00000
    113     -22.8598      1.00000
    114     -22.8342      1.00000
    115     -22.7256      1.00000
    116     -22.5959      1.00000
    117     -22.5657      1.00000
    118     -22.5492      1.00000
    119     -22.4715      1.00000
    120     -22.4366      1.00000
    121     -22.3756      1.00000
    122     -22.3287      1.00000
    123     -22.2837      1.00000
    124     -22.2468      1.00000
    125     -22.2385      1.00000
    126     -22.2083      1.00000
    127     -22.1889      1.00000
    128     -22.1709      1.00000
    129     -22.1321      1.00000
    130     -22.1059      1.00000
    131     -22.0206      1.00000
    132     -21.9986      1.00000
    133     -21.9730      1.00000
    134     -21.9683      1.00000
    135     -21.9614      1.00000
    136     -21.9564      1.00000
    137     -21.9384      1.00000
    138     -21.9346      1.00000
    139     -21.9097      1.00000
    140     -21.9005      1.00000
    141     -21.8787      1.00000
    142     -21.8568      1.00000
    143     -21.8470      1.00000
    144     -21.8077      1.00000
    145     -21.7985      1.00000
    146     -21.7690      1.00000
    147     -21.7486      1.00000
    148     -21.7438      1.00000
    149     -21.7169      1.00000
    150     -21.6826      1.00000
    151     -21.6586      1.00000
    152     -21.6433      1.00000
    153     -21.3194      1.00000
    154     -20.7358      1.00000
    155     -20.6736      1.00000
    156     -20.5451      1.00000
    157     -20.4347      1.00000
    158     -20.3769      1.00000
    159     -20.0350      1.00000
    160     -19.9612      1.00000
    161     -19.8038      1.00000
    162     -19.7532      1.00000
    163     -19.7010      1.00000
    164     -19.5375      1.00000
    165     -14.0846      1.00000
    166     -13.2688      1.00000
    167     -13.2273      1.00000
    168     -13.1361      1.00000
    169     -12.9985      1.00000
    170     -12.5780      1.00000
    171     -12.1693      1.00000
    172     -12.1150      1.00000
    173     -12.0620      1.00000
    174     -12.0107      1.00000
    175     -11.7977      1.00000
    176     -11.7882      1.00000
    177     -11.7533      1.00000
    178     -11.5005      1.00000
    179     -11.3843      1.00000
    180     -10.8083      1.00000
    181     -10.7871      1.00000
    182     -10.7739      1.00000
    183     -10.6851      1.00000
    184     -10.4605      1.00000
    185     -10.2898      1.00000
    186     -10.2327      1.00000
    187     -10.1973      1.00000
    188     -10.1295      1.00000
    189     -10.0201      1.00000
    190      -9.9778      1.00000
    191      -9.9325      1.00000
    192      -9.8583      1.00000
    193      -9.7605      1.00000
    194      -9.7322      1.00000
    195      -9.6967      1.00000
    196      -9.5513      1.00000
    197      -9.5223      1.00000
    198      -9.5002      1.00000
    199      -9.3901      1.00000
    200      -9.3427      1.00000
    201      -9.2987      1.00000
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    225      -7.9717      1.00000
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    520       9.4701      0.00000
 Fermi energy:         1.7380874483

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1637      1.00000
      2    -140.1351      1.00000
      3    -139.8603      1.00000
      4    -139.7251      1.00000
      5    -138.3628      1.00000
      6    -137.8598      1.00000
      7    -137.6402      1.00000
      8    -137.6009      1.00000
      9    -113.4072      1.00000
     10    -106.8637      1.00000
     11    -106.8367      1.00000
     12    -106.8134      1.00000
     13    -106.7330      1.00000
     14    -106.7142      1.00000
     15    -106.6309      1.00000
     16    -106.4674      1.00000
     17    -106.4635      1.00000
     18    -106.3328      1.00000
     19    -106.2265      1.00000
     20    -106.1634      1.00000
     21    -106.1298      1.00000
     22    -105.6253      1.00000
     23    -105.5656      1.00000
     24     -94.4161      1.00000
     25     -94.3958      1.00000
     26     -94.3845      1.00000
     27     -94.3709      1.00000
     28     -94.3331      1.00000
     29     -94.3031      1.00000
     30     -94.1021      1.00000
     31     -94.0905      1.00000
     32     -94.0448      1.00000
     33     -93.9633      1.00000
     34     -93.9528      1.00000
     35     -93.9078      1.00000
     36     -92.6024      1.00000
     37     -92.5781      1.00000
     38     -92.5551      1.00000
     39     -92.1094      1.00000
     40     -92.0627      1.00000
     41     -92.0514      1.00000
     42     -91.9007      1.00000
     43     -91.8582      1.00000
     44     -91.8381      1.00000
     45     -91.8279      1.00000
     46     -91.7973      1.00000
     47     -91.7871      1.00000
     48     -69.3404      1.00000
     49     -69.3065      1.00000
     50     -69.2541      1.00000
     51     -66.6040      1.00000
     52     -66.5910      1.00000
     53     -66.5835      1.00000
     54     -66.5824      1.00000
     55     -66.5660      1.00000
     56     -66.5517      1.00000
     57     -66.5442      1.00000
     58     -66.5403      1.00000
     59     -66.5347      1.00000
     60     -66.4732      1.00000
     61     -66.4669      1.00000
     62     -66.4577      1.00000
     63     -66.4462      1.00000
     64     -66.4453      1.00000
     65     -66.4251      1.00000
     66     -66.3858      1.00000
     67     -66.3588      1.00000
     68     -66.3333      1.00000
     69     -66.2206      1.00000
     70     -66.2176      1.00000
     71     -66.2084      1.00000
     72     -66.1947      1.00000
     73     -66.1630      1.00000
     74     -66.1583      1.00000
     75     -66.0876      1.00000
     76     -66.0683      1.00000
     77     -66.0281      1.00000
     78     -65.9828      1.00000
     79     -65.9655      1.00000
     80     -65.9200      1.00000
     81     -65.9179      1.00000
     82     -65.8972      1.00000
     83     -65.8857      1.00000
     84     -65.8641      1.00000
     85     -65.8578      1.00000
     86     -65.8253      1.00000
     87     -65.3962      1.00000
     88     -65.3524      1.00000
     89     -65.3344      1.00000
     90     -65.3119      1.00000
     91     -65.2945      1.00000
     92     -65.2524      1.00000
     93     -25.6663      1.00000
     94     -25.3415      1.00000
     95     -24.9653      1.00000
     96     -24.9481      1.00000
     97     -24.9225      1.00000
     98     -24.8639      1.00000
     99     -24.6661      1.00000
    100     -24.6401      1.00000
    101     -24.5203      1.00000
    102     -24.4953      1.00000
    103     -24.3472      1.00000
    104     -24.3066      1.00000
    105     -24.1852      1.00000
    106     -24.1664      1.00000
    107     -23.8991      1.00000
    108     -23.3389      1.00000
    109     -23.2926      1.00000
    110     -23.1525      1.00000
    111     -23.1194      1.00000
    112     -22.9453      1.00000
    113     -22.8598      1.00000
    114     -22.8339      1.00000
    115     -22.7246      1.00000
    116     -22.5940      1.00000
    117     -22.5639      1.00000
    118     -22.5484      1.00000
    119     -22.4692      1.00000
    120     -22.4346      1.00000
    121     -22.3754      1.00000
    122     -22.3286      1.00000
    123     -22.2716      1.00000
    124     -22.2433      1.00000
    125     -22.2375      1.00000
    126     -22.2078      1.00000
    127     -22.1887      1.00000
    128     -22.1707      1.00000
    129     -22.1320      1.00000
    130     -22.0991      1.00000
    131     -22.0196      1.00000
    132     -21.9981      1.00000
    133     -21.9724      1.00000
    134     -21.9677      1.00000
    135     -21.9607      1.00000
    136     -21.9516      1.00000
    137     -21.9383      1.00000
    138     -21.9339      1.00000
    139     -21.9071      1.00000
    140     -21.9005      1.00000
    141     -21.8786      1.00000
    142     -21.8565      1.00000
    143     -21.8469      1.00000
    144     -21.8076      1.00000
    145     -21.7964      1.00000
    146     -21.7661      1.00000
    147     -21.7484      1.00000
    148     -21.7437      1.00000
    149     -21.7168      1.00000
    150     -21.6826      1.00000
    151     -21.6586      1.00000
    152     -21.6433      1.00000
    153     -21.2626      1.00000
    154     -20.7356      1.00000
    155     -20.6377      1.00000
    156     -20.5450      1.00000
    157     -20.4346      1.00000
    158     -20.3727      1.00000
    159     -20.0350      1.00000
    160     -19.9608      1.00000
    161     -19.8037      1.00000
    162     -19.7531      1.00000
    163     -19.7009      1.00000
    164     -19.5373      1.00000
    165     -14.0841      1.00000
    166     -13.2673      1.00000
    167     -13.2270      1.00000
    168     -13.1352      1.00000
    169     -12.9979      1.00000
    170     -12.5773      1.00000
    171     -12.1683      1.00000
    172     -12.1146      1.00000
    173     -12.0615      1.00000
    174     -12.0090      1.00000
    175     -11.7975      1.00000
    176     -11.7878      1.00000
    177     -11.7529      1.00000
    178     -11.5003      1.00000
    179     -11.3841      1.00000
    180     -10.8074      1.00000
    181     -10.7851      1.00000
    182     -10.7733      1.00000
    183     -10.6846      1.00000
    184     -10.4587      1.00000
    185     -10.2880      1.00000
    186     -10.2311      1.00000
    187     -10.1961      1.00000
    188     -10.1288      1.00000
    189     -10.0193      1.00000
    190      -9.9771      1.00000
    191      -9.9302      1.00000
    192      -9.8571      1.00000
    193      -9.7599      1.00000
    194      -9.7315      1.00000
    195      -9.6951      1.00000
    196      -9.5506      1.00000
    197      -9.5213      1.00000
    198      -9.4996      1.00000
    199      -9.3891      1.00000
    200      -9.3424      1.00000
    201      -9.2977      1.00000
    202      -9.2464      1.00000
    203      -9.1462      1.00000
    204      -9.1355      1.00000
    205      -9.0729      1.00000
    206      -9.0171      1.00000
    207      -8.9874      1.00000
    208      -8.9088      1.00000
    209      -8.8892      1.00000
    210      -8.8674      1.00000
    211      -8.8377      1.00000
    212      -8.8252      1.00000
    213      -8.8072      1.00000
    214      -8.7749      1.00000
    215      -8.7104      1.00000
    216      -8.6419      1.00000
    217      -8.5677      1.00000
    218      -8.5287      1.00000
    219      -8.4948      1.00000
    220      -8.4471      1.00000
    221      -8.4244      1.00000
    222      -8.4019      1.00000
    223      -8.2737      1.00000
    224      -8.2201      1.00000
    225      -7.9515      1.00000
    226      -7.9349      1.00000
    227      -7.6085      1.00000
    228      -7.5907      1.00000
    229      -7.3936      1.00000
    230      -7.3652      1.00000
    231      -7.3519      1.00000
    232      -7.3094      1.00000
    233      -7.1585      1.00000
    234      -7.1291      1.00000
    235      -7.0845      1.00000
    236      -7.0314      1.00000
    237      -6.9948      1.00000
    238      -6.9492      1.00000
    239      -6.8252      1.00000
    240      -6.7963      1.00000
    241      -6.7366      1.00000
    242      -6.7026      1.00000
    243      -6.6366      1.00000
    244      -6.6298      1.00000
    245      -6.6102      1.00000
    246      -6.5580      1.00000
    247      -6.5450      1.00000
    248      -6.5219      1.00000
    249      -6.5157      1.00000
    250      -6.4786      1.00000
    251      -6.4733      1.00000
    252      -6.4471      1.00000
    253      -6.4113      1.00000
    254      -6.3824      1.00000
    255      -6.3717      1.00000
    256      -6.3607      1.00000
    257      -6.3431      1.00000
    258      -6.3066      1.00000
    259      -6.2843      1.00000
    260      -6.2631      1.00000
    261      -6.2396      1.00000
    262      -6.1570      1.00000
    263      -6.1242      1.00000
    264      -6.0872      1.00000
    265      -6.0784      1.00000
    266      -5.9526      1.00000
    267      -5.9249      1.00000
    268      -5.8675      1.00000
    269      -5.8527      1.00000
    270      -5.8367      1.00000
    271      -5.8272      1.00000
    272      -5.8055      1.00000
    273      -5.7928      1.00000
    274      -5.7698      1.00000
    275      -5.7348      1.00000
    276      -5.7055      1.00000
    277      -5.6758      1.00000
    278      -5.5672      1.00000
    279      -5.5040      1.00000
    280      -5.4782      1.00000
    281      -5.4524      1.00000
    282      -5.4338      1.00000
    283      -5.4317      1.00000
    284      -5.3938      1.00000
    285      -5.3804      1.00000
    286      -5.3478      1.00000
    287      -5.3439      1.00000
    288      -5.3315      1.00000
    289      -5.3158      1.00000
    290      -5.2870      1.00000
    291      -5.2656      1.00000
    292      -5.2444      1.00000
    293      -5.2281      1.00000
    294      -5.1886      1.00000
    295      -5.1538      1.00000
    296      -5.1496      1.00000
    297      -5.1264      1.00000
    298      -5.1141      1.00000
    299      -5.1015      1.00000
    300      -5.0932      1.00000
    301      -5.0884      1.00000
    302      -5.0758      1.00000
    303      -5.0579      1.00000
    304      -5.0299      1.00000
    305      -5.0144      1.00000
    306      -4.9943      1.00000
    307      -4.9568      1.00000
    308      -4.9406      1.00000
    309      -4.9162      1.00000
    310      -4.8558      1.00000
    311      -4.8420      1.00000
    312      -4.7740      1.00000
    313      -4.7642      1.00000
    314      -4.6947      1.00000
    315      -4.6372      1.00000
    316      -4.6358      1.00000
    317      -4.6147      1.00000
    318      -4.5775      1.00000
    319      -4.5182      1.00000
    320      -4.4912      1.00000
    321      -4.4802      1.00000
    322      -4.4411      1.00000
    323      -4.3787      1.00000
    324      -4.3431      1.00000
    325      -4.3321      1.00000
    326      -4.2856      1.00000
    327      -4.2753      1.00000
    328      -4.2605      1.00000
    329      -4.2094      1.00000
    330      -4.1963      1.00000
    331      -4.1627      1.00000
    332      -4.1514      1.00000
    333      -4.1121      1.00000
    334      -4.0911      1.00000
    335      -4.0712      1.00000
    336      -4.0377      1.00000
    337      -4.0291      1.00000
    338      -4.0110      1.00000
    339      -4.0056      1.00000
    340      -3.9829      1.00000
    341      -3.9751      1.00000
    342      -3.9280      1.00000
    343      -3.9150      1.00000
    344      -3.8919      1.00000
    345      -3.8659      1.00000
    346      -3.8504      1.00000
    347      -3.8291      1.00000
    348      -3.8222      1.00000
    349      -3.7978      1.00000
    350      -3.7911      1.00000
    351      -3.7697      1.00000
    352      -3.7325      1.00000
    353      -3.6922      1.00000
    354      -3.6454      1.00000
    355      -3.6103      1.00000
    356      -3.5972      1.00000
    357      -3.5525      1.00000
    358      -3.5273      1.00000
    359      -3.5013      1.00000
    360      -3.4911      1.00000
    361      -3.4382      1.00000
    362      -3.4284      1.00000
    363      -3.3826      1.00000
    364      -3.3574      1.00000
    365      -3.3433      1.00000
    366      -3.3174      1.00000
    367      -3.3010      1.00000
    368      -3.2453      1.00000
    369      -3.2278      1.00000
    370      -3.1727      1.00000
    371      -3.0210      1.00000
    372      -2.9225      1.00000
    373      -2.8668      1.00000
    374      -2.7544      1.00000
    375      -2.6484      1.00000
    376      -2.6094      1.00000
    377      -2.5890      1.00000
    378      -2.5142      1.00000
    379      -2.1981      1.00000
    380      -2.1184      1.00000
    381       0.0784      1.00000
    382       0.1257      1.00000
    383       0.1383      1.00000
    384       0.2008      1.00000
    385       0.4033      1.00000
    386       2.5679      0.00000
    387       3.4495      0.00000
    388       4.0772      0.00000
    389       4.1685      0.00000
    390       4.5710      0.00000
    391       4.6666      0.00000
    392       4.7306      0.00000
    393       4.7766      0.00000
    394       4.9049      0.00000
    395       5.1152      0.00000
    396       5.1941      0.00000
    397       5.2800      0.00000
    398       5.3045      0.00000
    399       5.3722      0.00000
    400       5.3962      0.00000
    401       5.5019      0.00000
    402       5.5078      0.00000
    403       5.5900      0.00000
    404       5.6059      0.00000
    405       5.6554      0.00000
    406       5.7457      0.00000
    407       5.9443      0.00000
    408       6.0390      0.00000
    409       6.0985      0.00000
    410       6.1585      0.00000
    411       6.1976      0.00000
    412       6.2642      0.00000
    413       6.2979      0.00000
    414       6.3165      0.00000
    415       6.3757      0.00000
    416       6.4227      0.00000
    417       6.4977      0.00000
    418       6.5083      0.00000
    419       6.5378      0.00000
    420       6.5778      0.00000
    421       6.6078      0.00000
    422       6.6465      0.00000
    423       6.6908      0.00000
    424       6.7412      0.00000
    425       6.7642      0.00000
    426       6.8093      0.00000
    427       6.8168      0.00000
    428       6.8396      0.00000
    429       6.8677      0.00000
    430       6.8974      0.00000
    431       6.9155      0.00000
    432       6.9271      0.00000
    433       6.9470      0.00000
    434       6.9551      0.00000
    435       6.9992      0.00000
    436       7.0153      0.00000
    437       7.0483      0.00000
    438       7.0658      0.00000
    439       7.1006      0.00000
    440       7.1256      0.00000
    441       7.1422      0.00000
    442       7.1905      0.00000
    443       7.1964      0.00000
    444       7.2284      0.00000
    445       7.2746      0.00000
    446       7.3130      0.00000
    447       7.3214      0.00000
    448       7.3436      0.00000
    449       7.3705      0.00000
    450       7.4181      0.00000
    451       7.4396      0.00000
    452       7.4568      0.00000
    453       7.4958      0.00000
    454       7.5210      0.00000
    455       7.5438      0.00000
    456       7.5727      0.00000
    457       7.6037      0.00000
    458       7.6434      0.00000
    459       7.6477      0.00000
    460       7.6638      0.00000
    461       7.6924      0.00000
    462       7.7376      0.00000
    463       7.7613      0.00000
    464       7.7691      0.00000
    465       7.8034      0.00000
    466       7.8211      0.00000
    467       7.8544      0.00000
    468       7.8664      0.00000
    469       7.8841      0.00000
    470       7.9533      0.00000
    471       7.9605      0.00000
    472       7.9904      0.00000
    473       8.0368      0.00000
    474       8.0468      0.00000
    475       8.0891      0.00000
    476       8.1137      0.00000
    477       8.1224      0.00000
    478       8.1637      0.00000
    479       8.1813      0.00000
    480       8.2533      0.00000
    481       8.2709      0.00000
    482       8.2829      0.00000
    483       8.2846      0.00000
    484       8.3161      0.00000
    485       8.3647      0.00000
    486       8.3915      0.00000
    487       8.4529      0.00000
    488       8.4618      0.00000
    489       8.4835      0.00000
    490       8.5394      0.00000
    491       8.5935      0.00000
    492       8.6111      0.00000
    493       8.6204      0.00000
    494       8.6640      0.00000
    495       8.7019      0.00000
    496       8.7556      0.00000
    497       8.7643      0.00000
    498       8.7799      0.00000
    499       8.8016      0.00000
    500       8.8406      0.00000
    501       8.8514      0.00000
    502       8.8944      0.00000
    503       8.9216      0.00000
    504       8.9410      0.00000
    505       8.9531      0.00000
    506       8.9778      0.00000
    507       8.9980      0.00000
    508       9.0273      0.00000
    509       9.0728      0.00000
    510       9.1370      0.00000
    511       9.1795      0.00000
    512       9.2100      0.00000
    513       9.2483      0.00000
    514       9.2778      0.00000
    515       9.2988      0.00000
    516       9.3200      0.00000
    517       9.3295      0.00000
    518       9.4034      0.00000
    519       9.4163      0.00000
    520       9.4821      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.948  15.976 -16.254  -0.007   0.010   0.010  -0.007   0.009
 15.976   3.730  -6.563   0.009  -0.000  -0.005   0.010   0.000
-16.254  -6.563  15.477  -0.012   0.002   0.007  -0.004   0.002
 -0.007   0.009  -0.012 -72.941  -0.003   0.005 -63.598  -0.002
  0.010  -0.000   0.002  -0.003 -72.993  -0.009  -0.002 -63.644
  0.010  -0.005   0.007   0.005  -0.009 -72.950   0.003  -0.008
 -0.007   0.010  -0.004 -63.598  -0.002   0.003 -55.506  -0.002
  0.009   0.000   0.002  -0.002 -63.644  -0.008  -0.002 -55.546
  0.008  -0.005   0.005   0.003  -0.008 -63.607   0.003  -0.006
 -0.040  -0.017   0.055   8.745  -0.001   0.004   5.142  -0.001
 -0.001  -0.004   0.012  -0.001   8.730  -0.006  -0.001   5.143
  0.017   0.006  -0.008   0.004  -0.006   8.748   0.011  -0.005
  0.001  -0.003  -0.038   0.010   0.001  -0.013   0.005   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.002  -0.005   0.001   0.011   0.005   0.001   0.010
 -0.007  -0.002  -0.019   0.015   0.000   0.008   0.011   0.000
 -0.027  -0.008   0.076  -0.027  -0.001   0.024  -0.021  -0.001
  0.003   0.001  -0.002  -0.002   0.010  -0.001  -0.001   0.013
  0.011  -0.009   0.050  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.005  -0.002  -0.001  -0.005
 -0.009  -0.005   0.041  -0.023  -0.000   0.001  -0.021  -0.000
  0.038   0.032  -0.011   0.039   0.002  -0.037   0.038   0.002
 -0.003  -0.002   0.001  -0.001  -0.012   0.002  -0.002  -0.010
  0.003   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.002  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.006  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002   0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.004  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.000   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.916  15.935 -16.250   0.013   0.011  -0.003   0.013   0.009
 15.935   3.752  -6.499  -0.002  -0.001   0.002  -0.003  -0.000
-16.250  -6.499  15.861   0.040   0.004  -0.021   0.023   0.004
  0.013  -0.002   0.040 -72.851  -0.002   0.016 -63.516  -0.001
  0.011  -0.001   0.004  -0.002 -72.869  -0.004  -0.001 -63.549
 -0.003   0.002  -0.021   0.016  -0.004 -72.846   0.004  -0.004
  0.013  -0.003   0.023 -63.516  -0.001   0.004 -55.429  -0.000
  0.009  -0.000   0.004  -0.001 -63.549  -0.004  -0.000 -55.470
 -0.004   0.003  -0.010   0.004  -0.004 -63.523  -0.004  -0.003
  0.021   0.003  -0.049   8.681  -0.008   0.101   5.077  -0.008
  0.001  -0.003   0.008  -0.008   8.838   0.003  -0.008   5.252
 -0.018  -0.006   0.040   0.101   0.003   8.789   0.111   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.003  -0.009  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.018  -0.032   0.039  -0.007   0.006   0.005  -0.006   0.005
 -0.004  -0.002   0.004  -0.001   0.012   0.006  -0.001   0.013
 -0.002  -0.028   0.034   0.004  -0.000   0.015   0.006  -0.000
 -0.087   0.027   0.117   0.011   0.001   0.000   0.009   0.001
  0.006  -0.002  -0.007  -0.005   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.002  -0.004   0.001   0.000
 -0.041   0.014   0.062   0.003   0.001  -0.006   0.003   0.001
  0.155   0.065  -0.032  -0.031  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.030  -0.002   0.004   0.031
  0.088   0.044  -0.023  -0.023  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.037  -0.001  -0.013  -0.037  -0.002
  0.001   0.000  -0.004  -0.012   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.003   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.007  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.080   0.004  -0.038   0.085   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.001  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.004  -0.007  -0.099  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.155  -0.001   0.111   0.032   0.019  -0.119  -0.034  -0.021   0.005   0.001  -0.001   0.239  -0.014   0.165   0.007
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.111  -0.003   2.682   0.018  -0.376  -0.743  -0.019   0.401   0.021   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.018   2.032  -0.008  -0.019  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.376  -0.008   2.261   0.401   0.008  -0.295  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.020
 -0.001  -0.119   0.003  -0.743  -0.019   0.401   0.812   0.020  -0.428  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.019  -0.050   0.008   0.020   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.030  -0.072
  0.001  -0.021  -0.002   0.401   0.008  -0.295  -0.428  -0.009   0.335   0.011   0.000  -0.009  -0.078   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.021   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.079   0.005   0.072   0.086  -0.006  -0.078  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.030  -0.041  -0.002   0.001   0.001  -0.049   0.007   1.963  -0.006
 -0.000   0.007   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.137  -0.000  -0.039   0.009   0.060   0.042  -0.010  -0.066  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.057  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.005   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.034   0.001  -0.021  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.004  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.030   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.005  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011  -0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.001  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.035  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.005   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.646  -0.001   0.426   0.015  -0.206  -0.464  -0.016   0.225   0.013   0.000  -0.006  -0.216   0.016  -0.146  -0.015
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.426  -0.001   0.247   0.011  -0.114  -0.276  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.055  -0.004  -0.025
 -0.000  -0.206   0.000  -0.114  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.276  -0.012   0.130   0.308   0.014  -0.149  -0.009  -0.000   0.004   0.125  -0.010   0.102   0.008
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.001   0.225  -0.001   0.130   0.006  -0.071  -0.149  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.055  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.102   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.015   0.000  -0.008  -0.025   0.005   0.008   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.117   0.001  -0.104  -0.004  -0.006   0.113   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2604: real time      0.2611
    STRESS:  cpu time      2.8090: real time      2.8161
    FORCOR:  cpu time      0.4393: real time      0.4406
    OFIELD:  cpu time      0.0002: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   963.43763   963.43763   963.43763
  Ewald    -953.71888  -730.61966 -1914.51871   900.02637   371.15885   446.18888
  Hartree 22223.51799 22349.09240 21281.56791   891.88334   353.52187   385.13921
  E(xc)   -4580.96743 -4581.04444 -4580.36587     0.29308    -0.17826     0.26632
  Local  -36627.54720-36971.57131-34729.96406 -1800.83367  -720.31244  -829.61399
  n-local   425.76617   428.73279   417.93487    -1.50990     9.21457     2.32506
  augment  3761.37485  3759.63073  3762.80065     2.50879    -0.60049     0.33679
  Kinetic 14787.74597 14782.21400 14799.24014     7.75953   -12.87005    -4.64787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.39089    -0.12787     0.13257     0.12753    -0.06595    -0.00560
  in kB      -0.26359    -0.08623     0.08940     0.08600    -0.04447    -0.00378
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.91
      direct lattice vectors                 reciprocal lattice vectors
    13.717595333  0.082325893  0.028490518     0.072648409  0.041883427 -0.000335900
    -6.792759771 11.782519529  0.027100328    -0.000506918  0.084580009 -0.000331166
     0.034545803  0.057565816 14.649448498    -0.000140350 -0.000237922  0.068263221

  length of vectors
    13.717871956 13.600370811 14.649602334     0.083857770  0.084582176  0.068263780


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.790E+03 -.514E+03   0.115E+04 -.796E+03 0.513E+03   -.167E+01 0.663E+01 0.858E+00
   -.458E+02 0.197E+03 -.286E+03   0.477E+02 -.192E+03 0.287E+03   -.195E+01 -.495E+01 -.142E+01
   -.258E+03 0.181E+03 -.994E+02   0.263E+03 -.173E+03 0.102E+03   -.513E+01 -.847E+01 -.217E+01
   0.251E+03 -.154E+03 0.158E+03   -.256E+03 0.146E+03 -.160E+03   0.539E+01 0.822E+01 0.203E+01
   0.201E+03 -.148E+03 0.239E+03   -.205E+03 0.142E+03 -.239E+03   0.359E+01 0.526E+01 -.995E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.311E+01 0.750E+01 -.174E+01
   0.299E+03 -.948E+02 0.280E+03   -.302E+03 0.886E+02 -.278E+03   0.327E+01 0.620E+01 -.240E+01
   -.115E+03 -.115E+03 -.423E+03   0.117E+03 0.121E+03 0.423E+03   -.172E+01 -.609E+01 -.712E+00
   -.278E+03 0.160E+03 -.175E+03   0.281E+03 -.152E+03 0.174E+03   -.303E+01 -.757E+01 0.143E+01
   -.189E+03 -.116E+03 0.814E+02   0.189E+03 0.115E+03 -.807E+02   0.453E+00 0.165E+01 -.785E+00
   0.284E+03 -.428E+02 0.108E+03   -.284E+03 0.426E+02 -.107E+03   0.917E-02 0.240E+00 -.444E+00
   -.614E+02 0.130E+03 0.672E+02   0.586E+02 -.132E+03 -.696E+02   0.277E+01 0.224E+01 0.242E+01
   -.292E+03 0.391E+02 -.153E+03   0.292E+03 -.387E+02 0.152E+03   0.387E+00 -.399E+00 0.733E+00
   0.706E+02 -.190E+03 -.151E+03   -.663E+02 0.193E+03 0.154E+03   -.426E+01 -.342E+01 -.313E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.932E+00 -.148E+01 0.112E+01
   -.524E+02 0.283E+03 0.185E+03   0.462E+02 -.282E+03 -.188E+03   0.623E+01 -.190E+01 0.357E+01
   -.515E+02 -.365E+03 0.393E+03   0.536E+02 0.361E+03 -.389E+03   -.215E+01 0.435E+01 -.400E+01
   -.255E+03 -.143E+03 0.276E+03   0.257E+03 0.143E+03 -.269E+03   -.205E+01 0.545E+00 -.762E+01
   0.328E+01 0.356E+03 0.247E+03   -.503E+01 -.347E+03 -.248E+03   0.176E+01 -.841E+01 0.137E+01
   0.353E+01 -.361E+03 -.267E+03   -.221E+01 0.354E+03 0.268E+03   -.134E+01 0.678E+01 -.466E+00
   0.206E+03 0.140E+03 -.288E+03   -.209E+03 -.140E+03 0.280E+03   0.264E+01 -.579E+00 0.755E+01
   0.854E+01 -.308E+03 -.984E+02   -.221E+01 0.306E+03 0.102E+03   -.637E+01 0.294E+01 -.345E+01
   0.278E+03 0.237E+03 -.108E+03   -.282E+03 -.234E+03 0.991E+02   0.385E+01 -.280E+01 0.867E+01
   -.132E+02 -.104E+03 -.839E+02   0.134E+02 0.105E+03 0.842E+02   -.252E+00 -.480E+00 -.334E+00
   -.147E+02 -.122E+03 -.128E+03   0.147E+02 0.120E+03 0.132E+03   -.193E-01 0.158E+01 -.461E+01
   0.151E+03 0.390E+02 -.113E+03   -.154E+03 -.393E+02 0.110E+03   0.343E+01 0.537E+00 0.271E+01
   0.136E+03 0.501E+02 -.456E+02   -.139E+03 -.481E+02 0.417E+02   0.250E+01 -.226E+01 0.394E+01
   0.108E+03 -.112E+02 -.609E+02   -.107E+03 0.130E+02 0.585E+02   -.169E+01 -.182E+01 0.253E+01
   -.157E+02 -.162E+03 -.961E+01   0.171E+02 0.161E+03 0.130E+02   -.139E+01 0.136E+01 -.355E+01
   -.968E+02 0.727E+02 -.830E+02   0.964E+02 -.723E+02 0.827E+02   0.588E+00 -.369E+00 0.374E+00
   0.802E+02 0.150E+03 0.140E+03   -.816E+02 -.150E+03 -.145E+03   0.143E+01 -.488E+00 0.473E+01
   -.129E+03 -.388E+02 0.786E+02   0.131E+03 0.377E+02 -.746E+02   -.214E+01 0.114E+01 -.411E+01
   0.107E+02 0.131E+03 0.125E+03   -.109E+02 -.129E+03 -.129E+03   0.130E+00 -.166E+01 0.458E+01
   0.322E+01 0.929E+02 0.559E+02   -.315E+01 -.934E+02 -.563E+02   0.716E-02 0.504E+00 0.385E+00
   -.153E+03 -.393E+02 0.108E+03   0.156E+03 0.396E+02 -.106E+03   -.347E+01 -.482E+00 -.276E+01
   0.985E+02 -.766E+02 0.623E+02   -.979E+02 0.764E+02 -.620E+02   -.718E+00 0.217E+00 -.393E+00
   -.925E+02 0.204E+02 0.399E+02   0.907E+02 -.223E+02 -.368E+02   0.199E+01 0.194E+01 -.324E+01
   -.163E+03 0.165E+02 -.226E+03   0.167E+03 -.415E+02 0.240E+03   -.403E+01 0.251E+02 -.145E+02
   -.134E+03 0.188E+01 -.297E+03   0.134E+03 -.305E+02 0.312E+03   -.696E+00 0.288E+02 -.154E+02
   0.210E+03 -.131E+03 -.356E+03   -.202E+03 0.143E+03 0.382E+03   -.769E+01 -.116E+02 -.261E+02
   -.244E+03 -.226E+02 0.254E+03   0.265E+03 0.238E+02 -.261E+03   -.211E+02 -.121E+01 0.753E+01
   0.260E+03 -.445E+02 0.306E+03   -.269E+03 0.732E+02 -.317E+03   0.843E+01 -.288E+02 0.109E+02
   0.152E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.995E+01 -.153E+02 -.210E+02
   -.746E+02 -.152E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.273E+02 0.981E+01 0.990E+00
   0.454E+02 -.202E+03 -.264E+03   -.248E+02 0.218E+03 0.286E+03   -.206E+02 -.152E+02 -.221E+02
   0.152E+03 -.202E+02 0.208E+03   -.154E+03 0.447E+02 -.223E+03   0.256E+01 -.245E+02 0.158E+02
   0.126E+03 -.308E+01 0.298E+03   -.127E+03 0.321E+02 -.314E+03   0.103E+01 -.290E+02 0.162E+02
   -.144E+03 0.276E+02 -.598E+02   0.149E+03 -.571E+02 0.650E+02   -.580E+01 0.296E+02 -.513E+01
   -.218E+03 0.210E+02 0.184E+03   0.238E+03 -.179E+02 -.185E+03   -.199E+02 -.312E+01 0.944E+00
   0.231E+03 -.776E+02 -.149E+03   -.250E+03 0.768E+02 0.146E+03   0.190E+02 0.900E+00 0.317E+01
   -.148E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.104E+02 0.162E+02 0.204E+02
   0.214E+03 0.247E+02 -.211E+03   -.236E+03 -.257E+02 0.219E+03   0.212E+02 0.990E+00 -.794E+01
   -.309E+02 0.209E+03 0.252E+03   0.987E+01 -.225E+03 -.274E+03   0.210E+02 0.159E+02 0.219E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.132E+03   0.270E+02 -.103E+02 -.310E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.703E+01 0.130E+02 0.259E+02
   -.189E+03 -.278E+03 0.800E+02   0.182E+03 0.308E+03 -.720E+02   0.755E+01 -.297E+02 -.798E+01
   -.172E+03 -.295E+03 0.275E+02   0.164E+03 0.328E+03 -.217E+02   0.778E+01 -.332E+02 -.585E+01
   0.403E+03 -.551E+02 -.325E+02   -.431E+03 0.411E+02 0.461E+02   0.279E+02 0.139E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.329E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.819E+02 -.365E+03 0.237E+03   0.668E+02 0.392E+03 -.237E+03   0.152E+02 -.272E+02 -.571E-01
   0.389E+03 -.181E+03 0.243E+02   -.416E+03 0.181E+03 -.920E+01   0.273E+02 0.502E+00 -.152E+02
   -.180E+03 0.140E+03 -.245E+03   0.190E+03 -.148E+03 0.256E+03   -.991E+01 0.852E+01 -.112E+02
   0.408E+03 -.185E+03 0.769E+02   -.440E+03 0.181E+03 -.685E+02   0.320E+02 0.462E+01 -.842E+01
   -.635E+02 0.288E+03 0.321E+02   0.841E+02 -.293E+03 -.168E+02   -.208E+02 0.472E+01 -.154E+02
   0.191E+03 -.322E+03 0.173E+03   -.203E+03 0.334E+03 -.185E+03   0.118E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.892E+02   0.378E+03 -.244E+03 0.777E+02   -.316E+02 -.146E+01 0.115E+02
   0.170E+03 -.242E+03 0.192E+03   -.176E+03 0.253E+03 -.206E+03   0.689E+01 -.107E+02 0.140E+02
   0.663E+02 -.283E+03 -.573E+02   -.869E+02 0.288E+03 0.429E+02   0.207E+02 -.415E+01 0.144E+02
   -.410E+03 0.523E+02 0.116E+02   0.437E+03 -.379E+02 -.245E+02   -.275E+02 -.143E+02 0.130E+02
   -.385E+03 0.205E+03 0.210E+02   0.412E+03 -.205E+03 -.379E+02   -.269E+02 0.110E-01 0.170E+02
   0.182E+03 0.342E+03 -.452E+02   -.165E+03 -.370E+03 0.448E+02   -.163E+02 0.275E+02 0.246E+00
   0.157E+03 0.282E+03 -.121E+03   -.150E+03 -.314E+03 0.115E+03   -.787E+01 0.312E+02 0.593E+01
   0.160E+03 0.308E+03 -.508E+02   -.151E+03 -.340E+03 0.461E+02   -.848E+01 0.325E+02 0.463E+01
   0.696E+02 -.141E+03 -.332E+03   -.478E+02 0.147E+03 0.356E+03   -.218E+02 -.615E+01 -.239E+02
   0.515E+02 -.222E+03 -.366E+03   -.285E+02 0.232E+03 0.387E+03   -.231E+02 -.107E+02 -.211E+02
   0.840E+02 0.102E+03 -.336E+03   -.945E+02 -.807E+02 0.354E+03   0.106E+02 -.215E+02 -.180E+02
   -.201E+02 0.278E+03 0.360E+03   -.339E+01 -.294E+03 -.384E+03   0.235E+02 0.162E+02 0.245E+02
   -.109E+03 -.173E+03 0.268E+03   0.125E+03 0.153E+03 -.278E+03   -.164E+02 0.202E+02 0.107E+02
   0.128E+03 0.160E+03 -.217E+03   -.144E+03 -.138E+03 0.230E+03   0.155E+02 -.222E+02 -.136E+02
   -.875E+02 0.106E+03 0.292E+03   0.665E+02 -.112E+03 -.317E+03   0.210E+02 0.598E+01 0.246E+02
   0.146E+03 0.119E+03 -.211E+03   -.166E+03 -.105E+03 0.222E+03   0.203E+02 -.146E+02 -.108E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.880E+02 -.198E+03   -.198E+02 0.152E+02 0.106E+02
   -.111E+03 -.110E+03 0.328E+03   0.123E+03 0.896E+02 -.347E+03   -.122E+02 0.206E+02 0.187E+02
   -.444E+01 -.292E+03 -.245E+03   0.270E+02 0.306E+03 0.271E+03   -.226E+02 -.135E+02 -.261E+02
   -.522E+02 0.247E+03 0.349E+03   0.291E+02 -.259E+03 -.369E+03   0.232E+02 0.124E+02 0.208E+02
   0.220E+03 -.896E+02 0.400E+03   -.232E+03 0.867E+02 -.421E+03   0.120E+02 0.285E+01 0.216E+02
   -.648E+02 0.372E+02 -.493E+03   0.723E+02 -.353E+02 0.513E+03   -.759E+01 -.197E+01 -.207E+02
   0.209E+03 -.784E+02 0.345E+03   -.219E+03 0.765E+02 -.360E+03   0.106E+02 0.190E+01 0.150E+02
   0.188E+03 -.254E+02 0.280E+03   -.184E+03 0.460E+02 -.302E+03   -.377E+01 -.206E+02 0.224E+02
   -.184E+03 0.176E+02 -.300E+03   0.179E+03 -.374E+02 0.323E+03   0.438E+01 0.198E+02 -.226E+02
   -.236E+03 0.984E+02 -.377E+03   0.248E+03 -.957E+02 0.399E+03   -.119E+02 -.266E+01 -.222E+02
   0.135E+03 -.245E+03 -.976E+02   -.140E+03 0.258E+03 0.774E+02   0.441E+01 -.135E+02 0.202E+02
   0.136E+03 -.286E+03 -.210E+03   -.142E+03 0.303E+03 0.203E+03   0.577E+01 -.169E+02 0.754E+01
   0.147E+03 0.282E+03 -.695E+02   -.147E+03 -.298E+03 0.433E+02   -.111E-01 0.163E+02 0.261E+02
   -.306E+03 -.233E+03 0.597E+02   0.323E+03 0.233E+03 -.669E+02   -.176E+02 -.600E-01 0.718E+01
   0.171E+03 0.362E+03 0.144E+02   -.175E+03 -.388E+03 -.379E+02   0.443E+01 0.259E+02 0.237E+02
   0.979E+02 0.275E+03 -.509E+02   -.975E+02 -.298E+03 0.283E+02   -.438E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.405E+03 -.877E+02 0.833E+02   -.255E+02 0.823E+01 0.183E+02
   -.427E+03 0.507E+02 0.124E+03   0.444E+03 -.548E+02 -.130E+03   -.173E+02 0.411E+01 0.677E+01
   0.811E+02 -.373E+03 -.140E+03   -.788E+02 0.397E+03 0.132E+03   -.229E+01 -.240E+02 0.793E+01
   0.405E+03 -.594E+02 -.109E+03   -.423E+03 0.636E+02 0.116E+03   0.181E+02 -.423E+01 -.726E+01
   0.226E+02 0.340E+03 0.189E+03   -.229E+02 -.358E+03 -.181E+03   0.296E+00 0.173E+02 -.762E+01
   0.543E+03 -.651E+01 -.409E+02   -.569E+03 0.895E+01 0.477E+02   0.257E+02 -.245E+01 -.682E+01
   0.378E+03 -.702E+02 0.713E+02   -.403E+03 0.774E+02 -.528E+02   0.251E+02 -.726E+01 -.185E+02
   -.136E+03 0.232E+03 0.659E+02   0.138E+03 -.244E+03 -.454E+02   -.297E+01 0.124E+02 -.205E+02
   -.142E+03 0.294E+03 0.223E+03   0.148E+03 -.310E+03 -.215E+03   -.594E+01 0.157E+02 -.775E+01
   -.164E+03 -.370E+03 -.296E+01   0.168E+03 0.397E+03 0.266E+02   -.410E+01 -.272E+02 -.236E+02
   -.860E+02 -.281E+03 -.188E+01   0.859E+02 0.306E+03 0.248E+02   0.654E-01 -.241E+02 -.229E+02
   -.157E+03 -.275E+03 0.895E+02   0.157E+03 0.291E+03 -.633E+02   -.153E-01 -.155E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.935E+01 0.453E+00 -.402E+01   0.111E-11 -.102E-11 0.227E-12   0.915E+01 -.191E+00 0.444E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86525      5.85045      9.74717         0.131638      0.067145     -0.007303
      1.55260      5.21011     11.33367        -0.022671      0.038527     -0.007050
      8.40196      1.30891      6.44347        -0.042599     -0.026730     -0.019409
     -1.48026     10.64063      8.25350        -0.019218      0.019585      0.051289
      5.40337      6.71229      3.31541         0.007584     -0.007804      0.008195
     -3.00463      7.97435      8.14414         0.036600      0.008067      0.026737
      3.74749      4.04947      3.36382        -0.031268      0.032216      0.011861
      3.17785      7.83493     11.28040        -0.027884     -0.002412     -0.011912
      9.91095      3.96935      6.58168         0.026789     -0.018013      0.011616
     -3.63199     11.81598     13.14143         0.011080     -0.002359     -0.041655
     -1.51138      2.73569     13.06267        -0.008876      0.008651     -0.002410
      5.39360      9.15841     13.16885        -0.029207     -0.028571     -0.006154
      8.45968      9.18641      1.63091         0.001490      0.001221      0.000517
      1.57297      2.76991      1.45081         0.013388      0.016440      0.011926
     10.59167      0.09767      1.55045        -0.000789     -0.003595      0.006462
     -1.50872      5.24285      8.19848         0.024334     -0.014337      0.029575
      3.11978      7.82492      8.21029         0.005786     -0.020699     -0.011672
      9.97116      3.92193      3.41910         0.001526      0.002674     -0.023799
      5.29245      1.31669      3.41002         0.010393      0.052161      0.045995
      1.66529     10.61487     11.24993        -0.014219     -0.046694      0.022257
     -3.02269      7.99932     11.29301         0.017489      0.009929      0.023398
      8.41521      6.69880      6.51204        -0.035458      0.031245      0.004230
      3.74604      4.08248      6.36737        -0.031090     -0.011106      0.026207
     -1.49258      2.67724      1.60982        -0.037409      0.000960      0.051879
     -1.41472     10.69734     11.38006        -0.042103     -0.057337      0.045855
     -1.46187      5.26481     11.40492        -0.032579      0.191203      0.049654
      5.34135      1.30747      6.49239         0.051811     -0.175306     -0.130991
      5.40045      9.13798      1.63299         0.015285     -0.015982     -0.056125
      5.38223      6.78080      6.37788         0.002664     -0.036233      0.025926
     -3.68246     11.77141      1.54435         0.079803     -0.001311      0.023109
      1.51063      5.18359      8.20833        -0.036435     -0.010370      0.031017
      1.58126     10.64893      8.19754        -0.009377     -0.012126     -0.003723
      8.37188      1.23416      3.31091        -0.126462      0.014350     -0.003513
      8.45675      9.23067     13.07742         0.083154     -0.044200     -0.058170
      8.41574      6.65052      3.29172         0.065552     -0.133291     -0.118993
     10.63676      0.14693     13.13666        -0.028912     -0.052120     -0.060569
      1.53786      2.76581     12.99108         0.163828     -0.070325     -0.052458
     11.76241      1.32239      1.92672        -0.019658     -0.039474     -0.000455
     -1.88061      9.29320     11.69045         0.021229      0.048566     -0.014175
      0.03122      5.43935     11.88138         0.048501     -0.013394      0.009697
     -1.81624      6.91192      7.96790         0.019464     -0.034690      0.001786
      1.84359      6.65384      7.97669        -0.003736      0.045512     -0.014090
      6.83444      1.56084      6.85671         0.019920      0.000017      0.005710
      4.92560     10.85241     13.16038         0.025888     -0.009741      0.002868
      6.80078      9.47614      2.12586         0.001969      0.008052     -0.001900
     -4.77052     10.56964     12.73598         0.002652      0.048785      0.001736
      8.82452      2.63825      2.98756         0.009318      0.037169     -0.007114
      4.99770      5.31377      6.46893        -0.000819     -0.004302      0.002153
      4.94674      2.97259      3.37934         0.002314      0.016245      0.004908
      2.04068      8.95964     11.16193        -0.004110      0.015054     -0.003211
      0.09169     10.36987      7.84219        -0.043670     -0.017275     -0.018168
      8.72864      5.03463      6.75900        -0.026905      0.012709     -0.004864
      0.13044      2.42004     12.52601        -0.083143     -0.013949     -0.011482
      2.03942      1.07471      1.48479        -0.031619      0.014441     -0.001548
      6.92945      6.44782      2.79826        -0.058988     -0.005297     -0.006647
     11.34702      3.75844      2.36849        -0.002369      0.001813      0.001431
     -2.27388     11.74630     12.05314        -0.002344      0.007132      0.009290
     -2.07215      4.14687     12.22954        -0.031226     -0.076803      0.048691
     11.14394      4.19683      7.55300        -0.021535     -0.010580     -0.006058
      4.32094      7.69769      6.96760         0.008997      0.015176     -0.007975
      4.84118      0.25103      7.50906         0.015270     -0.009175     -0.008963
      4.31924      8.16916     12.32159         0.053646      0.032601      0.030801
      4.81302      8.00644      2.51932        -0.010898     -0.024605      0.015340
      4.25174      0.33032      2.45840        -0.069502     -0.027673     -0.049211
     -4.23826      7.74529      7.17081        -0.064965     -0.028956     -0.051217
      2.12407      3.86262     12.04986        -0.029139     -0.029067      0.033151
      2.67384      3.78263      2.22413        -0.013636     -0.023102     -0.023625
      2.70033     11.57272     12.23026         0.017124     -0.007303     -0.001724
      9.01508      7.78432      2.47665         0.012812      0.015105     -0.006428
      2.07798     11.67957      7.16014         0.029072      0.019689     -0.028404
      2.55599      4.26099      7.62414         0.072564     -0.052879     -0.078777
     -4.37827      8.11901     12.36754        -0.042306      0.009621      0.020775
      9.25353      0.18802      2.66136         0.077533     -0.070962     -0.055587
     -0.05415      2.83221      2.07094         0.039850      0.005803      0.008274
      0.02860     10.89400     11.78085         0.014538      0.008311     -0.007562
     -2.16137      6.55776     11.74037         0.031230     -0.092927     -0.016103
      0.14053      4.85995      7.67869         0.006491      0.010791      0.005838
      2.37505      9.39589      7.99022         0.015078     -0.000477     -0.011993
      4.56476      2.55808      6.72691        -0.111640      0.179932      0.014471
      7.02897      9.08691     12.57823        -0.053306     -0.011791     -0.017377
      4.47781     10.31496      1.82537        -0.021718      0.031608     -0.011410
      2.45556      1.57834     12.82831        -0.059189      0.060010      0.022628
      9.14642      5.37671      2.94732        -0.048224      0.090865      0.024856
      6.73561      7.05156      6.97939         0.027569      0.005835     -0.000187
      6.93518      0.99702      2.90549         0.084746      0.001492     -0.000597
     -2.36914      9.46419      7.74207         0.005321      0.014489     -0.017860
      2.44518      6.44459     11.74488        -0.021431     -0.031529      0.005885
      4.45753      5.49700      3.02744         0.021447      0.023206     -0.007350
     11.23518      1.45881     12.65035         0.028667      0.052175     -0.025870
     -4.30182     10.47094      2.04008        -0.033566     -0.034885      0.023653
      9.28439      2.47591      6.98134         0.026878      0.030093      0.026609
     -1.59572      2.95034      0.11058        -0.003368     -0.000484     -0.059562
     -1.53680     10.96355      9.83920         0.009294     -0.002452     -0.035334
     -1.45327      4.92150      9.94520        -0.012806     -0.032833     -0.111299
      3.80606      7.58923      9.78470         0.029084      0.026729     -0.005082
      5.24093      0.73561      5.09655         0.009784      0.014233      0.108125
      5.41127      8.62640      0.20925         0.001192      0.003795      0.029634
     -3.11466     11.57890      0.13048         0.000414     -0.009344     -0.024092
     10.37682      3.83620      5.05119         0.008206     -0.006544     -0.005892
      5.44444      7.18327      4.86539        -0.000272      0.013810     -0.026780
     -3.47230      8.10141      9.67234        -0.030680      0.001622      0.014236
      1.51334      4.90061      9.74889        -0.016667      0.010720     -0.010781
      3.05896      4.12994      4.81418         0.014033     -0.004622      0.046000
     10.07722      0.31637     14.55463        -0.012880      0.009264      0.100200
      8.52477      8.98531     14.58175        -0.007846     -0.001670      0.044585
      8.48329      0.99717      4.85706         0.008279     -0.002190      0.038717
      1.68646     11.24138      9.57995         0.017281      0.029465      0.037778
      1.53555      3.30538     14.40232        -0.020026      0.027101      0.040905
      8.39457      6.98706      4.75303         0.002893      0.028488      0.124226
 -----------------------------------------------------------------------------------
    total drift:                               -0.200438      0.262283      0.427037


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96860602 eV

  energy  without entropy=    -1008.96860602  energy(sigma->0) =    -1008.96860602
 


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


    POTLOK:  cpu time      2.3061: real time      2.3116


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


 stress matrix after NEB project (eV)
     -0.39089      0.12986     -0.00560
      0.12753     -0.12787     -0.06822
     -0.00546     -0.06595      0.13257
  FORCES: max atom, RMS     0.224890    0.071612
  FORCE total and by dimension    0.747648    0.191203
  Stress total and by dimension    0.478449    0.390890


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


    WAVPRE:  cpu time     12.4417: real time     12.6428
    FEWALD:  cpu time      0.0019: real time      0.0020
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45317.23 KBytes
  max/ min on nodes  :       1552.45        991.42

    ORTHCH:  cpu time      0.1609: real time      0.1613
    POTLOK:  cpu time      2.3303: real time      2.3358
    EDDIAG:  cpu time      0.4966: real time      0.4978
     LOOP+:  cpu time     53.8346: real time     54.1507


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




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


    TRIAL :  cpu time      2.7338: real time      2.7402
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7431: real time      2.7496

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) : 0.8182990E-02  (-0.1371843E+00)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3415594 magnetization       0.0577002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.94824078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52903826
  PAW double counting   =     84580.37200372   -92014.80311398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.60828461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96042224 eV

  energy without entropy =    -1008.96042224  energy(sigma->0) =    -1008.96042224


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




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


    TRIAL :  cpu time      3.4828: real time      3.4911
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4842: real time      3.4925

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.9465598E-02  (-0.9465596E-02)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3415594 magnetization       0.0577002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.94824078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52903826
  PAW double counting   =     84580.37200372   -92014.80311398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.61775021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96988784 eV

  energy without entropy =    -1008.96988784  energy(sigma->0) =    -1008.96988784


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




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


    TRIAL :  cpu time      3.4527: real time      3.4609
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4537: real time      3.4621

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.2977079E-03  (-0.2977078E-03)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3415594 magnetization       0.0577002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.94824078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52903826
  PAW double counting   =     84580.37200372   -92014.80311398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.61804792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97018555 eV

  energy without entropy =    -1008.97018555  energy(sigma->0) =    -1008.97018555


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




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


    TRIAL :  cpu time      3.4326: real time      3.4408
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4337: real time      3.4422

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) :-0.2749164E-04  (-0.2749108E-04)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3415594 magnetization       0.0577002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.94824078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52903826
  PAW double counting   =     84580.37200372   -92014.80311398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.61807541
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97021304 eV

  energy without entropy =    -1008.97021304  energy(sigma->0) =    -1008.97021304


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




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


    TRIAL :  cpu time      2.4692: real time      2.4750
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      2.6245: real time      2.6311

 eigenvalue-minimisations  :  2150
 total energy-change (2. order) :-0.3315057E-05  (-0.3314908E-05)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3500383 magnetization       0.0568140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.94824078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52903826
  PAW double counting   =     84580.37200372   -92014.80311398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.61807873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97021635 eV

  energy without entropy =    -1008.97021635  energy(sigma->0) =    -1008.97021635


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




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


    POTLOK:  cpu time      0.4636: real time      0.4647
    SETDIJ:  cpu time      1.7563: real time      1.7604
    TRIAL :  cpu time      1.9290: real time      1.9340
    CORREC:  cpu time      2.8330: real time      2.8397
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.1368: real time      7.1541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4621682E-02  ( 0.4751267E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3500033 magnetization       0.0568130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.37697299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44561348
  PAW double counting   =     84571.45286293   -92006.36041789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.62485536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96559467 eV

  energy without entropy =    -1008.96559467  energy(sigma->0) =    -1008.96559467


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




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


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.8651: real time      1.8695
    TRIAL :  cpu time      1.8706: real time      1.8753
    CORREC:  cpu time      2.7218: real time      2.7282
    CHARGE:  cpu time      0.1546: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.0755: real time      7.0929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4828791E-05  ( 0.4193230E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3499720 magnetization       0.0568122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.37076783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44538870
  PAW double counting   =     84571.44434021   -92006.34852394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.63421179
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96559950 eV

  energy without entropy =    -1008.96559950  energy(sigma->0) =    -1008.96559950


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




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


    POTLOK:  cpu time      0.4760: real time      0.4771
    SETDIJ:  cpu time      1.8671: real time      1.8715
    TRIAL :  cpu time      1.9638: real time      1.9687
    CORREC:  cpu time      2.7442: real time      2.7507
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.2074: real time      7.2251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4346977E-05  ( 0.3735180E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3499440 magnetization       0.0568114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.36521668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44518813
  PAW double counting   =     84571.43669797   -92006.33786508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.64258335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96560385 eV

  energy without entropy =    -1008.96560385  energy(sigma->0) =    -1008.96560385


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




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


    POTLOK:  cpu time      0.4778: real time      0.4789
    SETDIJ:  cpu time      1.8305: real time      1.8349
    TRIAL :  cpu time      1.8594: real time      1.8641
    CORREC:  cpu time      2.7283: real time      2.7348
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.0616: real time      7.0788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3927373E-05  ( 0.3352638E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3499189 magnetization       0.0568108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.36024355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44500896
  PAW double counting   =     84571.42983358   -92006.32829739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.65008454
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96560777 eV

  energy without entropy =    -1008.96560777  energy(sigma->0) =    -1008.96560777


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




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


    POTLOK:  cpu time      0.4750: real time      0.4761
    SETDIJ:  cpu time      1.8404: real time      1.8447
    TRIAL :  cpu time      1.9031: real time      1.9079
    CORREC:  cpu time      2.7972: real time      2.8039
    CHARGE:  cpu time      0.1879: real time      0.1884
    --------------------------------------------
      LOOP:  cpu time      7.2044: real time      7.2224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3560897E-05  ( 0.3027207E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3498964 magnetization       0.0568103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.35578236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44484875
  PAW double counting   =     84571.42365869   -92006.31969663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.65681495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96561133 eV

  energy without entropy =    -1008.96561133  energy(sigma->0) =    -1008.96561133


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




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


    POTLOK:  cpu time      0.4873: real time      0.4884
    SETDIJ:  cpu time      1.8407: real time      1.8451
    TRIAL :  cpu time      1.8668: real time      1.8715
    CORREC:  cpu time      2.6695: real time      2.6758
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.0193: real time      7.0365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3238601E-05  ( 0.2754213E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3498762 magnetization       0.0568098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.35177422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44470530
  PAW double counting   =     84571.41809550   -92006.31195338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.66286294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96561457 eV

  energy without entropy =    -1008.96561457  energy(sigma->0) =    -1008.96561457


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




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


    POTLOK:  cpu time      0.4603: real time      0.4614
    SETDIJ:  cpu time      1.8309: real time      1.8352
    TRIAL :  cpu time      2.0390: real time      2.0441
    CORREC:  cpu time      2.7188: real time      2.7252
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.2126: real time      7.2302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2954883E-05  ( 0.2523921E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3498580 magnetization       0.0568094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.34816784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44457670
  PAW double counting   =     84571.41307701   -92006.30497297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.66830560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96561753 eV

  energy without entropy =    -1008.96561753  energy(sigma->0) =    -1008.96561753


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




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


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.8024: real time      1.8066
    TRIAL :  cpu time      1.8550: real time      1.8597
    CORREC:  cpu time      2.6990: real time      2.7054
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      6.9845: real time      7.0015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2703804E-05  ( 0.2329924E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3498417 magnetization       0.0568091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.34491844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44446129
  PAW double counting   =     84571.40854228   -92006.29867007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.67321045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96562023 eV

  energy without entropy =    -1008.96562023  energy(sigma->0) =    -1008.96562023


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




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


    POTLOK:  cpu time      0.5273: real time      0.5285
    SETDIJ:  cpu time      1.8057: real time      1.8100
    TRIAL :  cpu time      1.8533: real time      1.8579
    CORREC:  cpu time      2.7342: real time      2.7406
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.0737: real time      7.0908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2481625E-05  ( 0.2170078E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3498269 magnetization       0.0568088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.34198674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44435760
  PAW double counting   =     84571.40443879   -92006.29297077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.67763675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96562271 eV

  energy without entropy =    -1008.96562271  energy(sigma->0) =    -1008.96562271


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




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


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.8656: real time      1.8700
    TRIAL :  cpu time      1.8279: real time      1.8326
    CORREC:  cpu time      2.6731: real time      2.6794
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      6.9837: real time      7.0009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2283821E-05  ( 0.2014677E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3498136 magnetization       0.0568086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.33933799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44426433
  PAW double counting   =     84571.40072224   -92006.28781191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.68163682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96562500 eV

  energy without entropy =    -1008.96562500  energy(sigma->0) =    -1008.96562500


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




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


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.7885: real time      1.7928
    TRIAL :  cpu time      1.9057: real time      1.9106
    CORREC:  cpu time      2.7394: real time      2.7458
    CHARGE:  cpu time      0.1925: real time      0.1929
    --------------------------------------------
      LOOP:  cpu time      7.0898: real time      7.1073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2100671E-05  ( 0.1893858E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3498015 magnetization       0.0568084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.33693789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44418011
  PAW double counting   =     84571.39735455   -92006.28313893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.68526009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96562710 eV

  energy without entropy =    -1008.96562710  energy(sigma->0) =    -1008.96562710


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




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


    POTLOK:  cpu time      0.5243: real time      0.5268
    SETDIJ:  cpu time      1.8085: real time      1.8134
    TRIAL :  cpu time      1.8749: real time      1.8806
    CORREC:  cpu time      2.7584: real time      2.7657
    CHARGE:  cpu time      0.1540: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.1212: real time      7.1425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936438E-05  ( 0.1792318E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497905 magnetization       0.0568083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.33475934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44410395
  PAW double counting   =     84571.39430132   -92006.27890268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.68854743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96562903 eV

  energy without entropy =    -1008.96562903  energy(sigma->0) =    -1008.96562903


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




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


    POTLOK:  cpu time      0.4616: real time      0.4629
    SETDIJ:  cpu time      1.8786: real time      1.8837
    TRIAL :  cpu time      1.9389: real time      1.9447
    CORREC:  cpu time      2.7927: real time      2.8003
    CHARGE:  cpu time      0.1574: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.2300: real time      7.2507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1790104E-05  ( 0.1704235E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497805 magnetization       0.0568082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.33277843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44403496
  PAW double counting   =     84571.39152942   -92006.27505684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.69153510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96563082 eV

  energy without entropy =    -1008.96563082  energy(sigma->0) =    -1008.96563082


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




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


    POTLOK:  cpu time      0.4693: real time      0.4704
    SETDIJ:  cpu time      1.8159: real time      1.8209
    TRIAL :  cpu time      1.8922: real time      1.8980
    CORREC:  cpu time      2.7053: real time      2.7154
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.0381: real time      7.0610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1657216E-05  ( 0.1634179E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497714 magnetization       0.0568081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.33097272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44397230
  PAW double counting   =     84571.38901157   -92006.27156247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.69425630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96563248 eV

  energy without entropy =    -1008.96563248  energy(sigma->0) =    -1008.96563248


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




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


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8349: real time      1.8399
    TRIAL :  cpu time      1.8519: real time      1.8575
    CORREC:  cpu time      2.7222: real time      2.7298
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.0283: real time      7.0485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1537279E-05  ( 0.1575443E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497631 magnetization       0.0568080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.32932272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44391523
  PAW double counting   =     84571.38672227   -92006.26838377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.69674019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96563402 eV

  energy without entropy =    -1008.96563402  energy(sigma->0) =    -1008.96563402


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




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


    POTLOK:  cpu time      0.4842: real time      0.4854
    SETDIJ:  cpu time      1.8325: real time      1.8375
    TRIAL :  cpu time      1.9762: real time      1.9821
    CORREC:  cpu time      2.6846: real time      2.6921
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.1330: real time      7.1533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1430250E-05  ( 0.1527581E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497555 magnetization       0.0568080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.32781198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44386318
  PAW double counting   =     84571.38463768   -92006.26548770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.69901180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96563545 eV

  energy without entropy =    -1008.96563545  energy(sigma->0) =    -1008.96563545


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




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


    POTLOK:  cpu time      0.4638: real time      0.4652
    SETDIJ:  cpu time      1.8190: real time      1.8238
    TRIAL :  cpu time      1.9235: real time      1.9289
    CORREC:  cpu time      2.7742: real time      2.7807
    CHARGE:  cpu time      0.1543: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.1354: real time      7.1543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333654E-05  ( 0.1496475E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497485 magnetization       0.0568080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.32642529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44381558
  PAW double counting   =     84571.38273761   -92006.26284596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.70109388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96563678 eV

  energy without entropy =    -1008.96563678  energy(sigma->0) =    -1008.96563678


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




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


    POTLOK:  cpu time      0.4639: real time      0.4650
    SETDIJ:  cpu time      1.8442: real time      1.8486
    TRIAL :  cpu time      1.8626: real time      1.8672
    CORREC:  cpu time      2.7943: real time      2.8009
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.1204: real time      7.1375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1247448E-05  ( 0.1461037E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497421 magnetization       0.0568080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.32514992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44377197
  PAW double counting   =     84571.38100237   -92006.26043158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.70300602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96563803 eV

  energy without entropy =    -1008.96563803  energy(sigma->0) =    -1008.96563803


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




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


    POTLOK:  cpu time      0.4642: real time      0.4653
    SETDIJ:  cpu time      1.8609: real time      1.8653
    TRIAL :  cpu time      1.8734: real time      1.8780
    CORREC:  cpu time      2.7267: real time      2.7332
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.0829: real time      7.1003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170309E-05  ( 0.1444737E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497362 magnetization       0.0568080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.32397413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44373192
  PAW double counting   =     84571.37941505   -92006.25822114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.70476607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96563920 eV

  energy without entropy =    -1008.96563920  energy(sigma->0) =    -1008.96563920


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




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


    POTLOK:  cpu time      0.4828: real time      0.4840
    SETDIJ:  cpu time      1.8190: real time      1.8233
    TRIAL :  cpu time      1.9129: real time      1.9177
    CORREC:  cpu time      2.7150: real time      2.7214
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.0936: real time      7.1110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1099965E-05  ( 0.1443053E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497307 magnetization       0.0568080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.32288697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44369505
  PAW double counting   =     84571.37796133   -92006.25619459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.70639027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564030 eV

  energy without entropy =    -1008.96564030  energy(sigma->0) =    -1008.96564030


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




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


    POTLOK:  cpu time      0.5467: real time      0.5480
    SETDIJ:  cpu time      1.8418: real time      1.8462
    TRIAL :  cpu time      1.8461: real time      1.8507
    CORREC:  cpu time      2.7476: real time      2.7541
    CHARGE:  cpu time      0.1686: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      7.1515: real time      7.1692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1036547E-05  ( 0.1435170E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497256 magnetization       0.0568081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.32187933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44366100
  PAW double counting   =     84571.37662708   -92006.25433259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.70789266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564134 eV

  energy without entropy =    -1008.96564134  energy(sigma->0) =    -1008.96564134


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




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


    POTLOK:  cpu time      0.4643: real time      0.4654
    SETDIJ:  cpu time      1.8083: real time      1.8126
    TRIAL :  cpu time      1.9179: real time      1.9227
    CORREC:  cpu time      2.9395: real time      2.9464
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.2859: real time      7.3038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9787909E-06  ( 0.1451682E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497209 magnetization       0.0568081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.32094248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44362946
  PAW double counting   =     84571.37540061   -92006.25261887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.70928619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564232 eV

  energy without entropy =    -1008.96564232  energy(sigma->0) =    -1008.96564232


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




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


    POTLOK:  cpu time      0.4644: real time      0.4655
    SETDIJ:  cpu time      1.8504: real time      1.8548
    TRIAL :  cpu time      1.8661: real time      1.8708
    CORREC:  cpu time      2.7478: real time      2.7543
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.0869: real time      7.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9265787E-06  ( 0.1472367E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497165 magnetization       0.0568082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.32006906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44360016
  PAW double counting   =     84571.37427125   -92006.25103862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71058212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564324 eV

  energy without entropy =    -1008.96564324  energy(sigma->0) =    -1008.96564324


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




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


    POTLOK:  cpu time      0.4724: real time      0.4735
    SETDIJ:  cpu time      1.8414: real time      1.8457
    TRIAL :  cpu time      1.9522: real time      1.9571
    CORREC:  cpu time      2.8112: real time      2.8178
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.2324: real time      7.2501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8794595E-06  ( 0.1511863E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497125 magnetization       0.0568083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31925247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44357286
  PAW double counting   =     84571.37322927   -92006.24957847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71179046
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564412 eV

  energy without entropy =    -1008.96564412  energy(sigma->0) =    -1008.96564412


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




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


    POTLOK:  cpu time      0.4649: real time      0.4660
    SETDIJ:  cpu time      1.8186: real time      1.8229
    TRIAL :  cpu time      1.8521: real time      1.8567
    CORREC:  cpu time      2.7480: real time      2.7545
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.0462: real time      7.0634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8367351E-06  ( 0.1557358E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497086 magnetization       0.0568084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31848655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44354735
  PAW double counting   =     84571.37226577   -92006.24822627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71292041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564496 eV

  energy without entropy =    -1008.96564496  energy(sigma->0) =    -1008.96564496


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




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


    POTLOK:  cpu time      0.4760: real time      0.4771
    SETDIJ:  cpu time      1.8846: real time      1.8891
    TRIAL :  cpu time      1.8502: real time      1.8548
    CORREC:  cpu time      2.7578: real time      2.7644
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.1296: real time      7.1472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7983472E-06  ( 0.1615749E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497050 magnetization       0.0568085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31776622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44352344
  PAW double counting   =     84571.37137304   -92006.24697129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71397988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564576 eV

  energy without entropy =    -1008.96564576  energy(sigma->0) =    -1008.96564576


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




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


    POTLOK:  cpu time      0.5445: real time      0.5458
    SETDIJ:  cpu time      1.8556: real time      1.8599
    TRIAL :  cpu time      1.8531: real time      1.8578
    CORREC:  cpu time      2.7032: real time      2.7095
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.1119: real time      7.1291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7635244E-06  ( 0.1707496E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3497016 magnetization       0.0568086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31708668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44350095
  PAW double counting   =     84571.37054415   -92006.24580390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71497620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564652 eV

  energy without entropy =    -1008.96564652  energy(sigma->0) =    -1008.96564652


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




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


    POTLOK:  cpu time      0.4696: real time      0.4707
    SETDIJ:  cpu time      1.8258: real time      1.8301
    TRIAL :  cpu time      1.9220: real time      1.9268
    CORREC:  cpu time      2.7481: real time      2.7545
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.1212: real time      7.1385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7319468E-06  ( 0.1776199E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496984 magnetization       0.0568087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31644371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44347975
  PAW double counting   =     84571.36977279   -92006.24471536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71591588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564725 eV

  energy without entropy =    -1008.96564725  energy(sigma->0) =    -1008.96564725


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




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


    POTLOK:  cpu time      0.4741: real time      0.4752
    SETDIJ:  cpu time      1.8233: real time      1.8276
    TRIAL :  cpu time      1.9516: real time      1.9565
    CORREC:  cpu time      2.7206: real time      2.7271
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      7.1313: real time      7.1489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7034687E-06  ( 0.1896626E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496954 magnetization       0.0568088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31583345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44345968
  PAW double counting   =     84571.36905368   -92006.24369824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71680478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564796 eV

  energy without entropy =    -1008.96564796  energy(sigma->0) =    -1008.96564796


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




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


    POTLOK:  cpu time      0.5299: real time      0.5312
    SETDIJ:  cpu time      1.8410: real time      1.8453
    TRIAL :  cpu time      1.9909: real time      1.9958
    CORREC:  cpu time      2.7693: real time      2.7758
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.2873: real time      7.3049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6777700E-06  ( 0.2133297E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496925 magnetization       0.0568089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31525256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44344063
  PAW double counting   =     84571.36838137   -92006.24274514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71764810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564863 eV

  energy without entropy =    -1008.96564863  energy(sigma->0) =    -1008.96564863


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




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


    POTLOK:  cpu time      0.4691: real time      0.4702
    SETDIJ:  cpu time      1.9253: real time      1.9299
    TRIAL :  cpu time      1.8698: real time      1.8745
    CORREC:  cpu time      2.7040: real time      2.7104
    CHARGE:  cpu time      0.1959: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      7.1650: real time      7.1825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6542250E-06  ( 0.2242733E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496898 magnetization       0.0568090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31469801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44342250
  PAW double counting   =     84571.36775139   -92006.24184991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71845041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564929 eV

  energy without entropy =    -1008.96564929  energy(sigma->0) =    -1008.96564929


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




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


    POTLOK:  cpu time      0.4753: real time      0.4770
    SETDIJ:  cpu time      1.8827: real time      1.8872
    TRIAL :  cpu time      1.9372: real time      1.9458
    CORREC:  cpu time      2.7323: real time      2.7388
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.1839: real time      7.2055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6332266E-06  ( 0.2544111E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496872 magnetization       0.0568091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31416704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44340518
  PAW double counting   =     84571.36715969   -92006.24100700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71921590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564992 eV

  energy without entropy =    -1008.96564992  energy(sigma->0) =    -1008.96564992


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




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


    POTLOK:  cpu time      0.4714: real time      0.4725
    SETDIJ:  cpu time      1.8566: real time      1.8609
    TRIAL :  cpu time      1.9217: real time      1.9265
    CORREC:  cpu time      2.7243: real time      2.7308
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.1294: real time      7.1468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6138289E-06  ( 0.2967326E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496846 magnetization       0.0568093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31365719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44338858
  PAW double counting   =     84571.36660273   -92006.24021148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.71994833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565053 eV

  energy without entropy =    -1008.96565053  energy(sigma->0) =    -1008.96565053


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




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


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.8107: real time      1.8150
    TRIAL :  cpu time      1.9760: real time      1.9809
    CORREC:  cpu time      2.7588: real time      2.7653
    CHARGE:  cpu time      0.1549: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.1688: real time      7.1864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5961774E-06  ( 0.3242511E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496822 magnetization       0.0568094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31316625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44337264
  PAW double counting   =     84571.36607713   -92006.23945876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72065106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565113 eV

  energy without entropy =    -1008.96565113  energy(sigma->0) =    -1008.96565113


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




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


    POTLOK:  cpu time      0.4674: real time      0.4685
    SETDIJ:  cpu time      1.8586: real time      1.8630
    TRIAL :  cpu time      1.9047: real time      1.9095
    CORREC:  cpu time      2.7332: real time      2.7396
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.1200: real time      7.1374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5803886E-06  ( 0.4273491E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496799 magnetization       0.0568095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31269224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44335728
  PAW double counting   =     84571.36557989   -92006.23874467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72132713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565171 eV

  energy without entropy =    -1008.96565171  energy(sigma->0) =    -1008.96565171


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




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


    POTLOK:  cpu time      0.4716: real time      0.4727
    SETDIJ:  cpu time      1.8426: real time      1.8470
    TRIAL :  cpu time      1.8583: real time      1.8630
    CORREC:  cpu time      2.6933: real time      2.6997
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.0208: real time      7.0379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5657203E-06  ( 0.4767773E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496777 magnetization       0.0568097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31223340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44334243
  PAW double counting   =     84571.36510824   -92006.23806536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72197934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565228 eV

  energy without entropy =    -1008.96565228  energy(sigma->0) =    -1008.96565228


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




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


    POTLOK:  cpu time      0.5198: real time      0.5210
    SETDIJ:  cpu time      1.8685: real time      1.8729
    TRIAL :  cpu time      1.9125: real time      1.9173
    CORREC:  cpu time      2.7036: real time      2.7099
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.1604: real time      7.1776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5527399E-06  ( 0.6739762E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496755 magnetization       0.0568098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31178818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44332805
  PAW double counting   =     84571.36465973   -92006.23741747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72261011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565283 eV

  energy without entropy =    -1008.96565283  energy(sigma->0) =    -1008.96565283


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




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


    POTLOK:  cpu time      0.4720: real time      0.4731
    SETDIJ:  cpu time      1.8270: real time      1.8313
    TRIAL :  cpu time      2.0539: real time      2.0590
    CORREC:  cpu time      2.7889: real time      2.7955
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.2973: real time      7.3151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5404872E-06  ( 0.1050483E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496734 magnetization       0.0568099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31135502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44331407
  PAW double counting   =     84571.36423228   -92006.23679804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72322182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565337 eV

  energy without entropy =    -1008.96565337  energy(sigma->0) =    -1008.96565337


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




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


    POTLOK:  cpu time      0.4703: real time      0.4714
    SETDIJ:  cpu time      1.8434: real time      1.8478
    TRIAL :  cpu time      1.9031: real time      1.9079
    CORREC:  cpu time      2.7931: real time      2.7997
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.1667: real time      7.1843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5305483E-06  ( 0.1213949E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496713 magnetization       0.0568101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31093305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44330048
  PAW double counting   =     84571.36382281   -92006.23620308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72381622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565390 eV

  energy without entropy =    -1008.96565390  energy(sigma->0) =    -1008.96565390


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




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


    POTLOK:  cpu time      0.4731: real time      0.4742
    SETDIJ:  cpu time      1.8055: real time      1.8097
    TRIAL :  cpu time      1.8568: real time      1.8615
    CORREC:  cpu time      2.6808: real time      2.6872
    CHARGE:  cpu time      0.1801: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      6.9972: real time      7.0144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5223847E-06  ( 0.2578452E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496693 magnetization       0.0568102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31052134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44328726
  PAW double counting   =     84571.36342899   -92006.23562957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72439491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565442 eV

  energy without entropy =    -1008.96565442  energy(sigma->0) =    -1008.96565442


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




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


    POTLOK:  cpu time      0.4846: real time      0.4857
    SETDIJ:  cpu time      1.8559: real time      1.8603
    TRIAL :  cpu time      1.9225: real time      1.9273
    CORREC:  cpu time      2.7350: real time      2.7415
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.1571: real time      7.1748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5149486E-06  ( 0.1188517E-02)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496673 magnetization       0.0568104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.31011888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44327436
  PAW double counting   =     84571.36304897   -92006.23507507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72495947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565494 eV

  energy without entropy =    -1008.96565494  energy(sigma->0) =    -1008.96565494


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




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


    POTLOK:  cpu time      0.4717: real time      0.4728
    SETDIJ:  cpu time      1.8178: real time      1.8221
    TRIAL :  cpu time      2.0269: real time      2.0319
    CORREC:  cpu time     12.9341: real time     12.9657
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time     17.4075: real time     17.4501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5084148E-06  (-0.1145606E-02)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496548 magnetization       0.0568113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.30972480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44326177
  PAW double counting   =     84571.36268140   -92006.23453771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72551126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565545 eV

  energy without entropy =    -1008.96565545  energy(sigma->0) =    -1008.96565545


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




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


    POTLOK:  cpu time      0.4875: real time      0.4887
    SETDIJ:  cpu time      1.8603: real time      1.8647
    TRIAL :  cpu time      1.8729: real time      1.8776
    CORREC:  cpu time     12.9626: real time     12.9942
    CHARGE:  cpu time      0.1707: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time     17.3549: real time     17.3975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3264169E-05  (-0.7648801E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3496325 magnetization       0.0568131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.30721240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44318167
  PAW double counting   =     84571.36036472   -92006.23114475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.72902311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96565871 eV

  energy without entropy =    -1008.96565871  energy(sigma->0) =    -1008.96565871


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




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


    POTLOK:  cpu time      0.5358: real time      0.5371
    SETDIJ:  cpu time      1.8934: real time      1.8978
    TRIAL :  cpu time      1.8582: real time      1.8628
    CORREC:  cpu time     12.9617: real time     12.9934
    CHARGE:  cpu time      0.1750: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time     17.4254: real time     17.4679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5859620E-05  (-0.8945819E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3495928 magnetization       0.0568163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.30272158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44303876
  PAW double counting   =     84571.35628499   -92006.22515320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.73528869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96566457 eV

  energy without entropy =    -1008.96566457  energy(sigma->0) =    -1008.96566457


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




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


    POTLOK:  cpu time      0.4813: real time      0.4824
    SETDIJ:  cpu time      1.8106: real time      1.8149
    TRIAL :  cpu time      1.8937: real time      1.8984
    CORREC:  cpu time     12.8435: real time     12.8751
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time     17.1955: real time     17.2382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050446E-04  (-0.8502984E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3495222 magnetization       0.0568222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.29471228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44278458
  PAW double counting   =     84571.34910127   -92006.21457749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.74644631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96567507 eV

  energy without entropy =    -1008.96567507  energy(sigma->0) =    -1008.96567507


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




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


    POTLOK:  cpu time      0.4789: real time      0.4800
    SETDIJ:  cpu time      1.8539: real time      1.8582
    TRIAL :  cpu time      1.9400: real time      1.9449
    CORREC:  cpu time     12.7977: real time     12.8289
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time     17.2267: real time     17.2687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1873507E-04  (-0.8462318E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3493980 magnetization       0.0568330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.28048720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44233483
  PAW double counting   =     84571.33650554   -92006.19598615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.76623598
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96569381 eV

  energy without entropy =    -1008.96569381  energy(sigma->0) =    -1008.96569381


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




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


    POTLOK:  cpu time      0.4755: real time      0.4766
    SETDIJ:  cpu time      1.8284: real time      1.8327
    TRIAL :  cpu time      1.9493: real time      1.9542
    CORREC:  cpu time     13.1161: real time     13.1481
    CHARGE:  cpu time      0.1748: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time     17.5449: real time     17.5882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3306828E-04  (-0.9197873E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3491823 magnetization       0.0568522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.25543937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44154685
  PAW double counting   =     84571.31464868   -92006.16361978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.80103842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96572688 eV

  energy without entropy =    -1008.96572688  energy(sigma->0) =    -1008.96572688


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




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


    POTLOK:  cpu time      0.5048: real time      0.5060
    SETDIJ:  cpu time      1.8194: real time      1.8237
    TRIAL :  cpu time      1.8677: real time      1.8723
    CORREC:  cpu time     12.9115: real time     12.9431
    CHARGE:  cpu time      0.1552: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time     17.2595: real time     17.3020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5723980E-04  (-0.9318888E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3488184 magnetization       0.0568862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.21200376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44018971
  PAW double counting   =     84571.27755874   -92006.10841534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.86128863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96578412 eV

  energy without entropy =    -1008.96578412  energy(sigma->0) =    -1008.96578412


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




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


    POTLOK:  cpu time      0.4767: real time      0.4779
    SETDIJ:  cpu time      1.8613: real time      1.8657
    TRIAL :  cpu time      2.0538: real time      2.0589
    CORREC:  cpu time     12.9205: real time     12.9520
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time     17.4691: real time     17.5121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9621056E-04  (-0.7975928E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3482374 magnetization       0.0569449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.13894269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43793299
  PAW double counting   =     84571.21753857   -92006.01817192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.96241243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96588033 eV

  energy without entropy =    -1008.96588033  energy(sigma->0) =    -1008.96588033


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




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


    POTLOK:  cpu time      0.4821: real time      0.4832
    SETDIJ:  cpu time      1.8003: real time      1.8045
    TRIAL :  cpu time      1.9366: real time      1.9414
    CORREC:  cpu time     12.9596: real time     12.9913
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time     17.3390: real time     17.3816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1536459E-03  (-0.6884571E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3474065 magnetization       0.0570407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.02306852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43443083
  PAW double counting   =     84571.12887492   -92005.88214684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.12229953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96603397 eV

  energy without entropy =    -1008.96603397  energy(sigma->0) =    -1008.96603397


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




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


    POTLOK:  cpu time      0.4863: real time      0.4875
    SETDIJ:  cpu time      1.8029: real time      1.8072
    TRIAL :  cpu time      1.9509: real time      1.9557
    CORREC:  cpu time     12.8181: real time     12.8494
    CHARGE:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time     17.2257: real time     17.2680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2289847E-03  (-0.7301157E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3464619 magnetization       0.0571840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.86030998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42977427
  PAW double counting   =     84571.02068102   -92005.70817556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.34640787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96626296 eV

  energy without entropy =    -1008.96626296  energy(sigma->0) =    -1008.96626296


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




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


    POTLOK:  cpu time      0.4841: real time      0.4853
    SETDIJ:  cpu time      1.8342: real time      1.8385
    TRIAL :  cpu time      1.8905: real time      1.8952
    CORREC:  cpu time     12.9457: real time     12.9774
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time     17.3105: real time     17.3528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3126841E-03  (-0.5652263E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3458316 magnetization       0.0573627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.68590744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42564629
  PAW double counting   =     84570.94964940   -92005.56705561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.58708345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96657564 eV

  energy without entropy =    -1008.96657564  energy(sigma->0) =    -1008.96657564


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




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


    POTLOK:  cpu time      0.4770: real time      0.4781
    SETDIJ:  cpu time      1.8996: real time      1.9041
    TRIAL :  cpu time      1.8945: real time      1.8992
    CORREC:  cpu time     13.0437: real time     13.0757
    CHARGE:  cpu time      0.1629: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time     17.4787: real time     17.5216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3894594E-03  (-0.2771956E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3458103 magnetization       0.0575427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.60512163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42635939
  PAW double counting   =     84571.05855807   -92005.64213681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.70279929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96696510 eV

  energy without entropy =    -1008.96696510  energy(sigma->0) =    -1008.96696510


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




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


    POTLOK:  cpu time      0.4816: real time      0.4828
    SETDIJ:  cpu time      1.8482: real time      1.8525
    TRIAL :  cpu time      1.8644: real time      1.8690
    CORREC:  cpu time      3.2146: real time      3.2224
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.5692: real time      7.5876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3885099E-03  (-0.1452558E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3449520 magnetization       0.0577564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.69664596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43507101
  PAW double counting   =     84571.44933630   -92006.06156628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.59172385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96735361 eV

  energy without entropy =    -1008.96735361  energy(sigma->0) =    -1008.96735361


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




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


    POTLOK:  cpu time      0.4901: real time      0.4913
    SETDIJ:  cpu time      1.8618: real time      1.8662
    TRIAL :  cpu time      1.9100: real time      1.9148
    CORREC:  cpu time      3.2994: real time      3.3074
    CHARGE:  cpu time      0.1697: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      7.7318: real time      7.7510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2005995E-03  (-0.5893408E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3450434 magnetization       0.0578329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.61099191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43680077
  PAW double counting   =     84571.55593879   -92006.11501014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.73246688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96755421 eV

  energy without entropy =    -1008.96755421  energy(sigma->0) =    -1008.96755421


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




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


    POTLOK:  cpu time      0.4821: real time      0.4833
    SETDIJ:  cpu time      1.8208: real time      1.8251
    TRIAL :  cpu time      1.8652: real time      1.8699
    CORREC:  cpu time      3.1655: real time      3.1732
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.4899: real time      7.5084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5998669E-04  (-0.4631416E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3452714 magnetization       0.0578834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.69043750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44159051
  PAW double counting   =     84571.72797682   -92006.30739172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.63752747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96761420 eV

  energy without entropy =    -1008.96761420  energy(sigma->0) =    -1008.96761420


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




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


    POTLOK:  cpu time      0.4796: real time      0.4808
    SETDIJ:  cpu time      1.8347: real time      1.8390
    TRIAL :  cpu time      1.9091: real time      1.9139
    CORREC:  cpu time      3.2347: real time      3.2426
    CHARGE:  cpu time      0.1651: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.6241: real time      7.6433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4618864E-04  (-0.4829233E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3453109 magnetization       0.0579049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.80888353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44847148
  PAW double counting   =     84571.94343165   -92006.55677225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.49208289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96766039 eV

  energy without entropy =    -1008.96766039  energy(sigma->0) =    -1008.96766039


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




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


    POTLOK:  cpu time      0.4902: real time      0.4914
    SETDIJ:  cpu time      1.8733: real time      1.8778
    TRIAL :  cpu time      1.8635: real time      1.8681
    CORREC:  cpu time      3.2944: real time      3.3025
    CHARGE:  cpu time      0.1683: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      7.6910: real time      7.7100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4830066E-04  (-0.2116338E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3448770 magnetization       0.0579226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.88881263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45453796
  PAW double counting   =     84572.08976812   -92006.71874485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.40263244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96770869 eV

  energy without entropy =    -1008.96770869  energy(sigma->0) =    -1008.96770869


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




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


    POTLOK:  cpu time      0.4831: real time      0.4843
    SETDIJ:  cpu time      1.8382: real time      1.8425
    TRIAL :  cpu time      1.9101: real time      1.9149
    CORREC:  cpu time      3.2343: real time      3.2423
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.6212: real time      7.6401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115872E-04  (-0.5664231E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3432019 magnetization       0.0579879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.82467263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45338991
  PAW double counting   =     84571.98648742   -92006.57826844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.50284126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96772985 eV

  energy without entropy =    -1008.96772985  energy(sigma->0) =    -1008.96772985


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




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


    POTLOK:  cpu time      0.4780: real time      0.4792
    SETDIJ:  cpu time      1.8210: real time      1.8253
    TRIAL :  cpu time      1.9066: real time      1.9114
    CORREC:  cpu time      3.1789: real time      3.1867
    CHARGE:  cpu time      0.1733: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      7.5587: real time      7.5809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3203678E-04  (-0.6586340E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3441969 magnetization       0.0579155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.55274564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44622109
  PAW double counting   =     84571.42103232   -92005.85958300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.92086182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96776188 eV

  energy without entropy =    -1008.96776188  energy(sigma->0) =    -1008.96776188


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




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


    POTLOK:  cpu time      0.4898: real time      0.4910
    SETDIJ:  cpu time      1.8216: real time      1.8259
    TRIAL :  cpu time      1.9379: real time      1.9427
    CORREC:  cpu time      3.2983: real time      3.3063
    CHARGE:  cpu time      0.1701: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      7.7188: real time      7.7378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6642487E-04  (-0.2993007E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3451715 magnetization       0.0578106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.76508557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45365277
  PAW double counting   =     84571.61125602   -92006.13737881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.62844786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96782831 eV

  energy without entropy =    -1008.96782831  energy(sigma->0) =    -1008.96782831


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




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


    POTLOK:  cpu time      0.5480: real time      0.5493
    SETDIJ:  cpu time      1.8478: real time      1.8521
    TRIAL :  cpu time      1.8730: real time      1.8777
    CORREC:  cpu time     13.1215: real time     13.1536
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time     17.5468: real time     17.5897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2867851E-04  (-0.2934817E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3462673 magnetization       0.0573733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.96766740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46048861
  PAW double counting   =     84571.74342922   -92006.35231413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.34996844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96785699 eV

  energy without entropy =    -1008.96785699  energy(sigma->0) =    -1008.96785699


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




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


    POTLOK:  cpu time      0.4761: real time      0.4772
    SETDIJ:  cpu time      1.8549: real time      1.8593
    TRIAL :  cpu time      1.8627: real time      1.8674
    CORREC:  cpu time      3.2474: real time      3.2553
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.6019: real time      7.6208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3199154E-04  (-0.1440662E-03)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3455025 magnetization       0.0575007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.12152844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46264205
  PAW double counting   =     84571.23450774   -92005.90285431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.13876720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96782499 eV

  energy without entropy =    -1008.96782499  energy(sigma->0) =    -1008.96782499


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




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


    POTLOK:  cpu time      0.4904: real time      0.4915
    SETDIJ:  cpu time      1.8452: real time      1.8496
    TRIAL :  cpu time      1.9254: real time      1.9302
    CORREC:  cpu time      3.2055: real time      3.2133
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.6235: real time      7.6421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1426185E-03  (-0.2212312E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3448269 magnetization       0.0576213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.95629887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45688278
  PAW double counting   =     84571.05658910   -92005.65906272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.36425307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96796761 eV

  energy without entropy =    -1008.96796761  energy(sigma->0) =    -1008.96796761


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




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


    POTLOK:  cpu time      0.4739: real time      0.4750
    SETDIJ:  cpu time      1.8597: real time      1.8641
    TRIAL :  cpu time      2.0295: real time      2.0345
    CORREC:  cpu time      3.3469: real time      3.3551
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.8675: real time      7.8867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2143643E-04  (-0.2008876E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3442913 magnetization       0.0577414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.81971987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45231235
  PAW double counting   =     84570.92729010   -92005.47373483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.55231195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96798905 eV

  energy without entropy =    -1008.96798905  energy(sigma->0) =    -1008.96798905


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




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


    POTLOK:  cpu time      0.4803: real time      0.4814
    SETDIJ:  cpu time      1.8502: real time      1.8545
    TRIAL :  cpu time      1.9242: real time      1.9290
    CORREC:  cpu time      3.2050: real time      3.2129
    CHARGE:  cpu time      0.1754: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      7.6363: real time      7.6550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2106369E-04  (-0.3649418E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3444651 magnetization       0.0577480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.73980827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45046445
  PAW double counting   =     84570.91182904   -92005.42085325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.66781725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96801011 eV

  energy without entropy =    -1008.96801011  energy(sigma->0) =    -1008.96801011


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




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


    POTLOK:  cpu time      0.4840: real time      0.4851
    SETDIJ:  cpu time      1.8428: real time      1.8472
    TRIAL :  cpu time      1.8668: real time      1.8715
    CORREC:  cpu time      3.2433: real time      3.2513
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.5970: real time      7.6158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3975544E-04  (-0.3178066E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3445921 magnetization       0.0576678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.86544927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45738106
  PAW double counting   =     84571.21357275   -92005.75744889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.51428069
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96804987 eV

  energy without entropy =    -1008.96804987  energy(sigma->0) =    -1008.96804987


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




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


    POTLOK:  cpu time      0.5306: real time      0.5318
    SETDIJ:  cpu time      1.8228: real time      1.8271
    TRIAL :  cpu time      1.9078: real time      1.9125
    CORREC:  cpu time      3.2953: real time      3.3033
    CHARGE:  cpu time      0.1564: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7136: real time      7.7328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3228731E-04  (-0.4596337E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3438204 magnetization       0.0575815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.96949134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46311110
  PAW double counting   =     84571.41493143   -92005.98099614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.39381238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96808216 eV

  energy without entropy =    -1008.96808216  energy(sigma->0) =    -1008.96808216


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




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


    POTLOK:  cpu time      0.4900: real time      0.4911
    SETDIJ:  cpu time      1.8885: real time      1.8930
    TRIAL :  cpu time      1.9113: real time      1.9160
    CORREC:  cpu time      3.2096: real time      3.2174
    CHARGE:  cpu time      0.1731: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      7.6736: real time      7.6924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4959023E-04  (-0.9959244E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3430790 magnetization       0.0574091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.90938581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46357754
  PAW double counting   =     84571.26769811   -92005.76685630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.52134044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96813175 eV

  energy without entropy =    -1008.96813175  energy(sigma->0) =    -1008.96813175


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




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


    POTLOK:  cpu time      0.4827: real time      0.4839
    SETDIJ:  cpu time      1.8237: real time      1.8280
    TRIAL :  cpu time      1.8851: real time      1.8898
    CORREC:  cpu time      3.2246: real time      3.2325
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.5726: real time      7.5914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003517E-03  (-0.5485750E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3436507 magnetization       0.0572773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65850.95584636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47059055
  PAW double counting   =     84570.89441210   -92005.32015950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.55540405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96823210 eV

  energy without entropy =    -1008.96823210  energy(sigma->0) =    -1008.96823210


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




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


    POTLOK:  cpu time      0.4775: real time      0.4786
    SETDIJ:  cpu time      1.8293: real time      1.8336
    TRIAL :  cpu time      1.9304: real time      1.9353
    CORREC:  cpu time      3.2133: real time      3.2212
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.6066: real time      7.6255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5507687E-04  (-0.2732036E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3439108 magnetization       0.0572379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.19481528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48216386
  PAW double counting   =     84570.79237953   -92005.26366324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.28252720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96828718 eV

  energy without entropy =    -1008.96828718  energy(sigma->0) =    -1008.96828718


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




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


    POTLOK:  cpu time      0.4791: real time      0.4802
    SETDIJ:  cpu time      1.8654: real time      1.8698
    TRIAL :  cpu time      1.9905: real time      1.9955
    CORREC:  cpu time      3.1954: real time      3.2032
    CHARGE:  cpu time      0.1690: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.7006: real time      7.7195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2722182E-04  (-0.2989171E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3431753 magnetization       0.0572779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.28644302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48590134
  PAW double counting   =     84570.63992366   -92005.13327615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.17259538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96831440 eV

  energy without entropy =    -1008.96831440  energy(sigma->0) =    -1008.96831440


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




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


    POTLOK:  cpu time      0.5385: real time      0.5398
    SETDIJ:  cpu time      1.8353: real time      1.8396
    TRIAL :  cpu time      1.8762: real time      1.8809
    CORREC:  cpu time      3.1762: real time      3.1840
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.5835: real time      7.6022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2700646E-04  (-0.1289731E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3430859 magnetization       0.0572630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.13702466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47945674
  PAW double counting   =     84570.15908105   -92004.58875395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.37927574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96834140 eV

  energy without entropy =    -1008.96834140  energy(sigma->0) =    -1008.96834140


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




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


    POTLOK:  cpu time      0.4789: real time      0.4801
    SETDIJ:  cpu time      1.8624: real time      1.8668
    TRIAL :  cpu time      1.9715: real time      1.9765
    CORREC:  cpu time      3.2240: real time      3.2319
    CHARGE:  cpu time      0.1567: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.6947: real time      7.7136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1354639E-04  (-0.6386795E-05)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3432331 magnetization       0.0572384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.11525161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47787563
  PAW double counting   =     84570.02162552   -92004.44722713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.40355252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96835495 eV

  energy without entropy =    -1008.96835495  energy(sigma->0) =    -1008.96835495


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




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


    POTLOK:  cpu time      0.4842: real time      0.4854
    SETDIJ:  cpu time      1.8234: real time      1.8277
    TRIAL :  cpu time      1.9589: real time      1.9638
    CORREC:  cpu time      3.2400: real time      3.2479
    EDDIAG:  cpu time      0.4957: real time      0.4968
    CHARGE:  cpu time      0.1533: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      8.1566: real time      8.1765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6461982E-05  (-0.4362431E-05)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3432988 magnetization       0.0572276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50350781
  Ewald energy   TEWEN  =     -3603.28217425
  -Hartree energ DENC   =    -65851.14527656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47857168
  PAW double counting   =     84570.05573827   -92004.49851171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.35705826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96836141 eV

  energy without entropy =    -1008.96836141  energy(sigma->0) =    -1008.96836141


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


  average scaling for gradient   0.0414


 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 -86.1219       2 -53.9192       3 -54.1874       4 -54.2213       5 -53.7552
       6 -51.7226       7 -51.9295       8 -52.4437       9 -51.6507      10-106.0094
      11-105.8653      12-105.5010      13-105.8756      14-105.3822      15-106.0029
      16-104.7362      17-106.0072      18-105.3546      19-105.6924      20-105.8156
      21-105.3611      22-104.7682      23-105.6058      24 -84.8930      25 -85.5322
      26 -85.1932      27 -86.0374      28 -85.4088      29 -85.2214      30 -85.0300
      31 -85.2592      32 -86.1386      33 -85.5173      34 -84.9100      35 -85.1985
      36 -85.0648      37 -85.4050      38-125.2859      39-125.5420      40-126.2098
      41-123.5383      42-125.4767      43-126.8164      44-125.2904      45-125.5629
      46-125.3037      47-125.5005      48-125.3706      49-123.9573      50-124.3126
      51-126.8759      52-123.4623      53-125.5333      54-125.2462      55-126.2103
      56-125.0616      57-125.5812      58-125.3231      59-123.4165      60-125.4775
      61-126.7454      62-124.1514      63-126.2195      64-125.3641      65-123.4472
      66-126.2649      67-123.8074      68-125.4258      69-125.3547      70-126.7919
      71-125.3702      72-125.0772      73-125.5845      74-125.0394      75-125.5773
      76-125.3505      77-125.0535      78-126.0845      79-125.8332      80-125.0773
      81-125.6460      82-125.6658      83-125.3308      84-125.0451      85-125.5553
      86-125.1054      87-125.2985      88-125.0681      89-125.2774      90-125.2716
      91-125.0645      92-125.2754      93-126.6240      94-125.1467      95-124.8828
      96-125.9260      97-125.4637      98-125.3286      99-123.6698     100-126.1698
     101-123.6955     102-126.3159     103-123.7407     104-125.3325     105-125.3012
     106-126.6106     107-125.9669     108-125.3949     109-125.1298
 
 
 
 E-fermi :   1.7381     XC(G=0):  -6.5007     alpha+bet : -5.9194

 Fermi energy:         1.7380942350

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1679      1.00000
      2    -140.1332      1.00000
      3    -139.8658      1.00000
      4    -139.6999      1.00000
      5    -138.3803      1.00000
      6    -137.8646      1.00000
      7    -137.6562      1.00000
      8    -137.5865      1.00000
      9    -113.5162      1.00000
     10    -106.8340      1.00000
     11    -106.8336      1.00000
     12    -106.8277      1.00000
     13    -106.6999      1.00000
     14    -106.6883      1.00000
     15    -106.6397      1.00000
     16    -106.5161      1.00000
     17    -106.4299      1.00000
     18    -106.3248      1.00000
     19    -106.2048      1.00000
     20    -106.1839      1.00000
     21    -106.1786      1.00000
     22    -105.5914      1.00000
     23    -105.5591      1.00000
     24     -94.4202      1.00000
     25     -94.3999      1.00000
     26     -94.3829      1.00000
     27     -94.3692      1.00000
     28     -94.3374      1.00000
     29     -94.3013      1.00000
     30     -94.1073      1.00000
     31     -94.0957      1.00000
     32     -94.0500      1.00000
     33     -93.9381      1.00000
     34     -93.9275      1.00000
     35     -93.8828      1.00000
     36     -92.6204      1.00000
     37     -92.5956      1.00000
     38     -92.5729      1.00000
     39     -92.1143      1.00000
     40     -92.0680      1.00000
     41     -92.0560      1.00000
     42     -91.9168      1.00000
     43     -91.8544      1.00000
     44     -91.8439      1.00000
     45     -91.8438      1.00000
     46     -91.7832      1.00000
     47     -91.7728      1.00000
     48     -69.4855      1.00000
     49     -69.4247      1.00000
     50     -69.3554      1.00000
     51     -66.5811      1.00000
     52     -66.5723      1.00000
     53     -66.5681      1.00000
     54     -66.5632      1.00000
     55     -66.5605      1.00000
     56     -66.5552      1.00000
     57     -66.5549      1.00000
     58     -66.5463      1.00000
     59     -66.5421      1.00000
     60     -66.4435      1.00000
     61     -66.4312      1.00000
     62     -66.4284      1.00000
     63     -66.4224      1.00000
     64     -66.4110      1.00000
     65     -66.4017      1.00000
     66     -66.3947      1.00000
     67     -66.3677      1.00000
     68     -66.3422      1.00000
     69     -66.2708      1.00000
     70     -66.2476      1.00000
     71     -66.2150      1.00000
     72     -66.1829      1.00000
     73     -66.1711      1.00000
     74     -66.1214      1.00000
     75     -66.0798      1.00000
     76     -66.0604      1.00000
     77     -66.0205      1.00000
     78     -65.9611      1.00000
     79     -65.9440      1.00000
     80     -65.9400      1.00000
     81     -65.9353      1.00000
     82     -65.9186      1.00000
     83     -65.9129      1.00000
     84     -65.8967      1.00000
     85     -65.8790      1.00000
     86     -65.8728      1.00000
     87     -65.3621      1.00000
     88     -65.3277      1.00000
     89     -65.3188      1.00000
     90     -65.2883      1.00000
     91     -65.2784      1.00000
     92     -65.2461      1.00000
     93     -25.6677      1.00000
     94     -25.3446      1.00000
     95     -24.9509      1.00000
     96     -24.9478      1.00000
     97     -24.9283      1.00000
     98     -24.8739      1.00000
     99     -24.6603      1.00000
    100     -24.6283      1.00000
    101     -24.5195      1.00000
    102     -24.4858      1.00000
    103     -24.3285      1.00000
    104     -24.3079      1.00000
    105     -24.1873      1.00000
    106     -24.1524      1.00000
    107     -23.9070      1.00000
    108     -23.3440      1.00000
    109     -23.2991      1.00000
    110     -23.1540      1.00000
    111     -23.1066      1.00000
    112     -22.9508      1.00000
    113     -22.8743      1.00000
    114     -22.8385      1.00000
    115     -22.7235      1.00000
    116     -22.5995      1.00000
    117     -22.5676      1.00000
    118     -22.5327      1.00000
    119     -22.4773      1.00000
    120     -22.4248      1.00000
    121     -22.3711      1.00000
    122     -22.3267      1.00000
    123     -22.2902      1.00000
    124     -22.2463      1.00000
    125     -22.2341      1.00000
    126     -22.2313      1.00000
    127     -22.2193      1.00000
    128     -22.1595      1.00000
    129     -22.1279      1.00000
    130     -22.0927      1.00000
    131     -22.0098      1.00000
    132     -21.9827      1.00000
    133     -21.9793      1.00000
    134     -21.9690      1.00000
    135     -21.9623      1.00000
    136     -21.9472      1.00000
    137     -21.9430      1.00000
    138     -21.9352      1.00000
    139     -21.9165      1.00000
    140     -21.8936      1.00000
    141     -21.8639      1.00000
    142     -21.8582      1.00000
    143     -21.8335      1.00000
    144     -21.7939      1.00000
    145     -21.7803      1.00000
    146     -21.7492      1.00000
    147     -21.7391      1.00000
    148     -21.7219      1.00000
    149     -21.7148      1.00000
    150     -21.6953      1.00000
    151     -21.6690      1.00000
    152     -21.6318      1.00000
    153     -21.3249      1.00000
    154     -20.7351      1.00000
    155     -20.6812      1.00000
    156     -20.5403      1.00000
    157     -20.4278      1.00000
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    520       9.4722      0.00000
 Fermi energy:         1.7380942350

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1679      1.00000
      2    -140.1332      1.00000
      3    -139.8657      1.00000
      4    -139.6999      1.00000
      5    -138.3802      1.00000
      6    -137.8646      1.00000
      7    -137.6562      1.00000
      8    -137.5866      1.00000
      9    -113.3754      1.00000
     10    -106.8336      1.00000
     11    -106.8336      1.00000
     12    -106.8277      1.00000
     13    -106.6999      1.00000
     14    -106.6883      1.00000
     15    -106.6396      1.00000
     16    -106.5161      1.00000
     17    -106.4299      1.00000
     18    -106.3248      1.00000
     19    -106.2048      1.00000
     20    -106.1839      1.00000
     21    -106.1786      1.00000
     22    -105.5914      1.00000
     23    -105.5591      1.00000
     24     -94.4202      1.00000
     25     -94.3999      1.00000
     26     -94.3828      1.00000
     27     -94.3692      1.00000
     28     -94.3374      1.00000
     29     -94.3013      1.00000
     30     -94.1074      1.00000
     31     -94.0958      1.00000
     32     -94.0500      1.00000
     33     -93.9381      1.00000
     34     -93.9275      1.00000
     35     -93.8828      1.00000
     36     -92.6199      1.00000
     37     -92.5956      1.00000
     38     -92.5727      1.00000
     39     -92.1143      1.00000
     40     -92.0680      1.00000
     41     -92.0560      1.00000
     42     -91.9168      1.00000
     43     -91.8543      1.00000
     44     -91.8439      1.00000
     45     -91.8438      1.00000
     46     -91.7831      1.00000
     47     -91.7728      1.00000
     48     -69.3093      1.00000
     49     -69.2759      1.00000
     50     -69.2236      1.00000
     51     -66.5807      1.00000
     52     -66.5723      1.00000
     53     -66.5681      1.00000
     54     -66.5628      1.00000
     55     -66.5605      1.00000
     56     -66.5552      1.00000
     57     -66.5549      1.00000
     58     -66.5463      1.00000
     59     -66.5412      1.00000
     60     -66.4435      1.00000
     61     -66.4312      1.00000
     62     -66.4284      1.00000
     63     -66.4224      1.00000
     64     -66.4110      1.00000
     65     -66.4016      1.00000
     66     -66.3946      1.00000
     67     -66.3677      1.00000
     68     -66.3421      1.00000
     69     -66.2708      1.00000
     70     -66.2476      1.00000
     71     -66.2150      1.00000
     72     -66.1829      1.00000
     73     -66.1711      1.00000
     74     -66.1213      1.00000
     75     -66.0798      1.00000
     76     -66.0604      1.00000
     77     -66.0205      1.00000
     78     -65.9611      1.00000
     79     -65.9440      1.00000
     80     -65.9400      1.00000
     81     -65.9353      1.00000
     82     -65.9186      1.00000
     83     -65.9129      1.00000
     84     -65.8967      1.00000
     85     -65.8790      1.00000
     86     -65.8728      1.00000
     87     -65.3622      1.00000
     88     -65.3277      1.00000
     89     -65.3187      1.00000
     90     -65.2883      1.00000
     91     -65.2784      1.00000
     92     -65.2461      1.00000
     93     -25.6673      1.00000
     94     -25.3443      1.00000
     95     -24.9505      1.00000
     96     -24.9473      1.00000
     97     -24.9279      1.00000
     98     -24.8738      1.00000
     99     -24.6581      1.00000
    100     -24.6267      1.00000
    101     -24.5183      1.00000
    102     -24.4838      1.00000
    103     -24.3285      1.00000
    104     -24.3079      1.00000
    105     -24.1873      1.00000
    106     -24.1524      1.00000
    107     -23.9069      1.00000
    108     -23.3434      1.00000
    109     -23.2990      1.00000
    110     -23.1518      1.00000
    111     -23.1057      1.00000
    112     -22.9500      1.00000
    113     -22.8742      1.00000
    114     -22.8383      1.00000
    115     -22.7224      1.00000
    116     -22.5975      1.00000
    117     -22.5660      1.00000
    118     -22.5320      1.00000
    119     -22.4750      1.00000
    120     -22.4226      1.00000
    121     -22.3708      1.00000
    122     -22.3266      1.00000
    123     -22.2768      1.00000
    124     -22.2453      1.00000
    125     -22.2335      1.00000
    126     -22.2292      1.00000
    127     -22.2192      1.00000
    128     -22.1594      1.00000
    129     -22.1277      1.00000
    130     -22.0859      1.00000
    131     -22.0090      1.00000
    132     -21.9823      1.00000
    133     -21.9787      1.00000
    134     -21.9689      1.00000
    135     -21.9620      1.00000
    136     -21.9455      1.00000
    137     -21.9401      1.00000
    138     -21.9334      1.00000
    139     -21.9160      1.00000
    140     -21.8915      1.00000
    141     -21.8631      1.00000
    142     -21.8575      1.00000
    143     -21.8334      1.00000
    144     -21.7937      1.00000
    145     -21.7790      1.00000
    146     -21.7472      1.00000
    147     -21.7382      1.00000
    148     -21.7219      1.00000
    149     -21.7145      1.00000
    150     -21.6952      1.00000
    151     -21.6689      1.00000
    152     -21.6318      1.00000
    153     -21.2685      1.00000
    154     -20.7349      1.00000
    155     -20.6448      1.00000
    156     -20.5402      1.00000
    157     -20.4277      1.00000
    158     -20.3792      1.00000
    159     -20.0394      1.00000
    160     -19.9550      1.00000
    161     -19.8059      1.00000
    162     -19.7396      1.00000
    163     -19.6959      1.00000
    164     -19.5222      1.00000
    165     -14.0902      1.00000
    166     -13.2729      1.00000
    167     -13.2286      1.00000
    168     -13.1259      1.00000
    169     -13.0043      1.00000
    170     -12.5841      1.00000
    171     -12.1682      1.00000
    172     -12.1107      1.00000
    173     -12.0664      1.00000
    174     -12.0031      1.00000
    175     -11.7958      1.00000
    176     -11.7880      1.00000
    177     -11.7564      1.00000
    178     -11.5006      1.00000
    179     -11.3872      1.00000
    180     -10.8083      1.00000
    181     -10.7865      1.00000
    182     -10.7718      1.00000
    183     -10.6897      1.00000
    184     -10.4619      1.00000
    185     -10.2933      1.00000
    186     -10.2317      1.00000
    187     -10.1880      1.00000
    188     -10.1310      1.00000
    189     -10.0119      1.00000
    190      -9.9851      1.00000
    191      -9.9328      1.00000
    192      -9.8476      1.00000
    193      -9.7586      1.00000
    194      -9.7391      1.00000
    195      -9.6909      1.00000
    196      -9.5435      1.00000
    197      -9.5153      1.00000
    198      -9.4919      1.00000
    199      -9.3975      1.00000
    200      -9.3421      1.00000
    201      -9.2949      1.00000
    202      -9.2344      1.00000
    203      -9.1510      1.00000
    204      -9.1352      1.00000
    205      -9.0712      1.00000
    206      -9.0178      1.00000
    207      -8.9796      1.00000
    208      -8.9037      1.00000
    209      -8.8920      1.00000
    210      -8.8604      1.00000
    211      -8.8332      1.00000
    212      -8.8256      1.00000
    213      -8.8048      1.00000
    214      -8.7715      1.00000
    215      -8.7117      1.00000
    216      -8.6372      1.00000
    217      -8.5732      1.00000
    218      -8.5315      1.00000
    219      -8.4918      1.00000
    220      -8.4403      1.00000
    221      -8.4293      1.00000
    222      -8.3988      1.00000
    223      -8.2739      1.00000
    224      -8.2198      1.00000
    225      -7.9576      1.00000
    226      -7.9376      1.00000
    227      -7.6161      1.00000
    228      -7.6009      1.00000
    229      -7.4029      1.00000
    230      -7.3761      1.00000
    231      -7.3493      1.00000
    232      -7.3145      1.00000
    233      -7.1511      1.00000
    234      -7.1227      1.00000
    235      -7.0798      1.00000
    236      -7.0248      1.00000
    237      -6.9926      1.00000
    238      -6.9427      1.00000
    239      -6.8383      1.00000
    240      -6.8003      1.00000
    241      -6.7380      1.00000
    242      -6.7033      1.00000
    243      -6.6361      1.00000
    244      -6.6286      1.00000
    245      -6.6005      1.00000
    246      -6.5596      1.00000
    247      -6.5400      1.00000
    248      -6.5108      1.00000
    249      -6.5068      1.00000
    250      -6.4788      1.00000
    251      -6.4722      1.00000
    252      -6.4473      1.00000
    253      -6.4061      1.00000
    254      -6.3822      1.00000
    255      -6.3628      1.00000
    256      -6.3548      1.00000
    257      -6.3349      1.00000
    258      -6.2953      1.00000
    259      -6.2844      1.00000
    260      -6.2563      1.00000
    261      -6.2329      1.00000
    262      -6.1541      1.00000
    263      -6.1215      1.00000
    264      -6.0789      1.00000
    265      -6.0671      1.00000
    266      -5.9579      1.00000
    267      -5.9280      1.00000
    268      -5.8763      1.00000
    269      -5.8558      1.00000
    270      -5.8435      1.00000
    271      -5.8346      1.00000
    272      -5.8160      1.00000
    273      -5.7965      1.00000
    274      -5.7821      1.00000
    275      -5.7348      1.00000
    276      -5.6991      1.00000
    277      -5.6878      1.00000
    278      -5.5574      1.00000
    279      -5.5029      1.00000
    280      -5.4777      1.00000
    281      -5.4571      1.00000
    282      -5.4334      1.00000
    283      -5.4226      1.00000
    284      -5.3944      1.00000
    285      -5.3800      1.00000
    286      -5.3494      1.00000
    287      -5.3376      1.00000
    288      -5.3279      1.00000
    289      -5.3098      1.00000
    290      -5.2837      1.00000
    291      -5.2671      1.00000
    292      -5.2367      1.00000
    293      -5.2288      1.00000
    294      -5.1845      1.00000
    295      -5.1489      1.00000
    296      -5.1428      1.00000
    297      -5.1168      1.00000
    298      -5.1103      1.00000
    299      -5.1014      1.00000
    300      -5.0841      1.00000
    301      -5.0803      1.00000
    302      -5.0680      1.00000
    303      -5.0453      1.00000
    304      -5.0304      1.00000
    305      -5.0074      1.00000
    306      -4.9883      1.00000
    307      -4.9543      1.00000
    308      -4.9412      1.00000
    309      -4.9189      1.00000
    310      -4.8566      1.00000
    311      -4.8533      1.00000
    312      -4.7825      1.00000
    313      -4.7644      1.00000
    314      -4.6929      1.00000
    315      -4.6360      1.00000
    316      -4.6322      1.00000
    317      -4.6103      1.00000
    318      -4.5749      1.00000
    319      -4.5189      1.00000
    320      -4.4899      1.00000
    321      -4.4827      1.00000
    322      -4.4484      1.00000
    323      -4.3753      1.00000
    324      -4.3432      1.00000
    325      -4.3307      1.00000
    326      -4.2983      1.00000
    327      -4.2705      1.00000
    328      -4.2616      1.00000
    329      -4.2079      1.00000
    330      -4.1904      1.00000
    331      -4.1591      1.00000
    332      -4.1517      1.00000
    333      -4.1113      1.00000
    334      -4.0892      1.00000
    335      -4.0649      1.00000
    336      -4.0314      1.00000
    337      -4.0248      1.00000
    338      -4.0242      1.00000
    339      -4.0089      1.00000
    340      -3.9875      1.00000
    341      -3.9726      1.00000
    342      -3.9282      1.00000
    343      -3.9137      1.00000
    344      -3.8937      1.00000
    345      -3.8711      1.00000
    346      -3.8501      1.00000
    347      -3.8303      1.00000
    348      -3.8230      1.00000
    349      -3.7973      1.00000
    350      -3.7913      1.00000
    351      -3.7733      1.00000
    352      -3.7276      1.00000
    353      -3.6784      1.00000
    354      -3.6407      1.00000
    355      -3.6084      1.00000
    356      -3.5895      1.00000
    357      -3.5490      1.00000
    358      -3.5250      1.00000
    359      -3.4943      1.00000
    360      -3.4832      1.00000
    361      -3.4401      1.00000
    362      -3.4271      1.00000
    363      -3.3875      1.00000
    364      -3.3604      1.00000
    365      -3.3359      1.00000
    366      -3.3140      1.00000
    367      -3.2906      1.00000
    368      -3.2443      1.00000
    369      -3.2220      1.00000
    370      -3.1756      1.00000
    371      -3.0269      1.00000
    372      -2.9127      1.00000
    373      -2.8683      1.00000
    374      -2.7475      1.00000
    375      -2.6524      1.00000
    376      -2.6036      1.00000
    377      -2.5909      1.00000
    378      -2.5068      1.00000
    379      -2.1937      1.00000
    380      -2.1056      1.00000
    381       0.1043      1.00000
    382       0.1510      1.00000
    383       0.1639      1.00000
    384       0.2266      1.00000
    385       0.4255      1.00000
    386       2.5745      0.00000
    387       3.4498      0.00000
    388       4.0807      0.00000
    389       4.1627      0.00000
    390       4.5701      0.00000
    391       4.6666      0.00000
    392       4.7315      0.00000
    393       4.7774      0.00000
    394       4.9074      0.00000
    395       5.1175      0.00000
    396       5.1942      0.00000
    397       5.2814      0.00000
    398       5.3047      0.00000
    399       5.3676      0.00000
    400       5.3957      0.00000
    401       5.5006      0.00000
    402       5.5061      0.00000
    403       5.5911      0.00000
    404       5.6040      0.00000
    405       5.6541      0.00000
    406       5.7505      0.00000
    407       5.9404      0.00000
    408       6.0354      0.00000
    409       6.0979      0.00000
    410       6.1563      0.00000
    411       6.1978      0.00000
    412       6.2583      0.00000
    413       6.2914      0.00000
    414       6.3175      0.00000
    415       6.3750      0.00000
    416       6.4215      0.00000
    417       6.4956      0.00000
    418       6.5045      0.00000
    419       6.5373      0.00000
    420       6.5739      0.00000
    421       6.6086      0.00000
    422       6.6447      0.00000
    423       6.6919      0.00000
    424       6.7401      0.00000
    425       6.7635      0.00000
    426       6.8122      0.00000
    427       6.8139      0.00000
    428       6.8390      0.00000
    429       6.8667      0.00000
    430       6.8978      0.00000
    431       6.9166      0.00000
    432       6.9227      0.00000
    433       6.9459      0.00000
    434       6.9575      0.00000
    435       7.0024      0.00000
    436       7.0192      0.00000
    437       7.0475      0.00000
    438       7.0660      0.00000
    439       7.1040      0.00000
    440       7.1283      0.00000
    441       7.1457      0.00000
    442       7.1860      0.00000
    443       7.1981      0.00000
    444       7.2262      0.00000
    445       7.2750      0.00000
    446       7.3143      0.00000
    447       7.3192      0.00000
    448       7.3394      0.00000
    449       7.3674      0.00000
    450       7.4197      0.00000
    451       7.4436      0.00000
    452       7.4562      0.00000
    453       7.4968      0.00000
    454       7.5177      0.00000
    455       7.5450      0.00000
    456       7.5741      0.00000
    457       7.6008      0.00000
    458       7.6413      0.00000
    459       7.6472      0.00000
    460       7.6670      0.00000
    461       7.6879      0.00000
    462       7.7364      0.00000
    463       7.7601      0.00000
    464       7.7687      0.00000
    465       7.8003      0.00000
    466       7.8196      0.00000
    467       7.8515      0.00000
    468       7.8652      0.00000
    469       7.8795      0.00000
    470       7.9521      0.00000
    471       7.9610      0.00000
    472       7.9875      0.00000
    473       8.0398      0.00000
    474       8.0434      0.00000
    475       8.0910      0.00000
    476       8.1146      0.00000
    477       8.1192      0.00000
    478       8.1657      0.00000
    479       8.1791      0.00000
    480       8.2492      0.00000
    481       8.2673      0.00000
    482       8.2838      0.00000
    483       8.2855      0.00000
    484       8.3128      0.00000
    485       8.3681      0.00000
    486       8.3886      0.00000
    487       8.4492      0.00000
    488       8.4615      0.00000
    489       8.4826      0.00000
    490       8.5364      0.00000
    491       8.5878      0.00000
    492       8.6091      0.00000
    493       8.6189      0.00000
    494       8.6602      0.00000
    495       8.6976      0.00000
    496       8.7526      0.00000
    497       8.7616      0.00000
    498       8.7809      0.00000
    499       8.8028      0.00000
    500       8.8366      0.00000
    501       8.8484      0.00000
    502       8.8925      0.00000
    503       8.9179      0.00000
    504       8.9391      0.00000
    505       8.9493      0.00000
    506       8.9787      0.00000
    507       8.9972      0.00000
    508       9.0233      0.00000
    509       9.0697      0.00000
    510       9.1362      0.00000
    511       9.1758      0.00000
    512       9.2109      0.00000
    513       9.2459      0.00000
    514       9.2766      0.00000
    515       9.3001      0.00000
    516       9.3186      0.00000
    517       9.3279      0.00000
    518       9.4029      0.00000
    519       9.4159      0.00000
    520       9.4825      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.944  15.969 -16.249  -0.008   0.011   0.009  -0.008   0.009
 15.969   3.731  -6.564   0.009  -0.001  -0.005   0.010  -0.000
-16.249  -6.564  15.480  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.916  -0.003   0.004 -63.576  -0.002
  0.011  -0.001   0.002  -0.003 -72.969  -0.009  -0.002 -63.623
  0.009  -0.005   0.006   0.004  -0.009 -72.925   0.003  -0.008
 -0.008   0.010  -0.004 -63.576  -0.002   0.003 -55.487  -0.002
  0.009  -0.000   0.002  -0.002 -63.623  -0.008  -0.002 -55.528
  0.008  -0.005   0.005   0.003  -0.008 -63.586   0.002  -0.006
 -0.040  -0.017   0.055   8.760  -0.001   0.004   5.155  -0.001
 -0.000  -0.004   0.012  -0.001   8.745  -0.006  -0.001   5.155
  0.016   0.006  -0.008   0.004  -0.006   8.763   0.010  -0.005
  0.001  -0.003  -0.038   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.015
 -0.032   0.002  -0.028   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.002  -0.005   0.001   0.010   0.006   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.011   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.050  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.005
 -0.009  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.003   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.008   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.018   0.018  -0.008   0.034   0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.004  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.912  15.929 -16.245   0.012   0.011  -0.004   0.012   0.010
 15.929   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.245  -6.500  15.864   0.040   0.004  -0.021   0.023   0.004
  0.012  -0.002   0.040 -72.826  -0.002   0.016 -63.495  -0.001
  0.011  -0.001   0.004  -0.002 -72.845  -0.004  -0.001 -63.529
 -0.004   0.003  -0.021   0.016  -0.004 -72.822   0.004  -0.004
  0.012  -0.003   0.023 -63.495  -0.001   0.004 -55.412  -0.000
  0.010  -0.000   0.004  -0.001 -63.529  -0.004  -0.000 -55.453
 -0.004   0.004  -0.011   0.004  -0.004 -63.503  -0.004  -0.003
  0.021   0.003  -0.049   8.696  -0.008   0.101   5.090  -0.008
  0.002  -0.003   0.008  -0.008   8.852   0.003  -0.008   5.264
 -0.019  -0.006   0.040   0.101   0.003   8.804   0.111   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.004  -0.010  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.018  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.006
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.034   0.005  -0.000   0.015   0.007  -0.000
 -0.087   0.027   0.117   0.012   0.001   0.001   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.041   0.014   0.061   0.002   0.001  -0.005   0.002   0.001
  0.155   0.065  -0.032  -0.032  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.080   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.112   0.031   0.020  -0.120  -0.033  -0.022   0.005   0.001  -0.001   0.238  -0.013   0.165   0.007
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.680   0.017  -0.375  -0.741  -0.018   0.401   0.021   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.031  -0.000   0.017   2.032  -0.007  -0.018  -0.050   0.008   0.000   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.020   0.002  -0.375  -0.007   2.262   0.401   0.008  -0.295  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.019
 -0.001  -0.120   0.003  -0.741  -0.018   0.401   0.811   0.019  -0.428  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.033   0.000  -0.018  -0.050   0.008   0.019   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.022  -0.002   0.401   0.008  -0.295  -0.428  -0.009   0.335   0.011   0.000  -0.009  -0.078   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.021   0.000  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.238  -0.000  -0.079   0.005   0.072   0.086  -0.006  -0.078  -0.003   0.000   0.002   1.936   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.041  -0.002   0.001   0.001  -0.049   0.007   1.963  -0.006
 -0.000   0.007   0.000  -0.001   0.066   0.019   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.136  -0.000  -0.038   0.009   0.061   0.041  -0.010  -0.066  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.057  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.005   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.021  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.004  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.030   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.005  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.426   0.014  -0.206  -0.464  -0.015   0.224   0.013   0.000  -0.006  -0.216   0.016  -0.146  -0.015
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.426  -0.001   0.247   0.010  -0.113  -0.275  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.014   0.000   0.010   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.100  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.275  -0.012   0.130   0.307   0.013  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.015   0.000  -0.012  -0.004   0.006   0.013  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.224  -0.001   0.130   0.006  -0.071  -0.148  -0.007   0.077   0.004   0.000  -0.002  -0.109   0.005  -0.050  -0.005
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.115  -0.008   0.100   0.125   0.009  -0.109  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.015   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.005  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.103  -0.004  -0.006   0.113   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.007   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2627: real time      0.2633
    STRESS:  cpu time      2.9276: real time      2.9345
    FORCOR:  cpu time      0.4395: real time      0.4405
    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   963.50351   963.50351   963.50351
  Ewald    -950.00924  -735.63290 -1917.97582   897.59479   376.48920   441.83238
  Hartree 22225.76402 22344.01237 21281.38450   891.82311   355.50821   382.71769
  E(xc)   -4580.93333 -4581.02128 -4580.32009     0.29816    -0.18639     0.26087
  Local  -36633.16429-36961.05314-34726.47472 -1798.55095  -727.29839  -822.92459
  n-local   426.51645   429.57628   418.29493    -1.63490     9.39685     2.39323
  augment  3761.30963  3759.55409  3762.71395     2.49689    -0.61111     0.35932
  Kinetic 14787.59157 14781.81027 14799.12707     7.86848   -13.05804    -4.64510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.57832     0.74920     0.25333    -0.10442     0.24034    -0.00620
  in kB       0.39001     0.50525     0.17084    -0.07042     0.16208    -0.00418
  external pressure =        0.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.74
      direct lattice vectors                 reciprocal lattice vectors
    13.716647879  0.082639076  0.028476593     0.072652474  0.041882731 -0.000335333
    -6.792023701 11.782096314  0.026965389    -0.000508898  0.084581931 -0.000330172
     0.034530543  0.057394270 14.649791582    -0.000140287 -0.000237100  0.068261616

  length of vectors
    13.716926375 13.599636269 14.649944705     0.083860941  0.084584106  0.068262172


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.789E+03 -.514E+03   0.115E+04 -.795E+03 0.514E+03   -.162E+01 0.667E+01 0.814E+00
   -.465E+02 0.198E+03 -.285E+03   0.484E+02 -.193E+03 0.287E+03   -.190E+01 -.503E+01 -.145E+01
   -.259E+03 0.181E+03 -.997E+02   0.264E+03 -.172E+03 0.102E+03   -.512E+01 -.842E+01 -.216E+01
   0.251E+03 -.154E+03 0.158E+03   -.256E+03 0.146E+03 -.160E+03   0.536E+01 0.823E+01 0.199E+01
   0.201E+03 -.148E+03 0.239E+03   -.205E+03 0.143E+03 -.239E+03   0.358E+01 0.520E+01 -.119E+00
   0.229E+03 -.163E+03 0.239E+03   -.232E+03 0.156E+03 -.237E+03   0.308E+01 0.752E+01 -.167E+01
   0.299E+03 -.950E+02 0.280E+03   -.303E+03 0.889E+02 -.278E+03   0.332E+01 0.612E+01 -.243E+01
   -.115E+03 -.114E+03 -.423E+03   0.117E+03 0.120E+03 0.424E+03   -.173E+01 -.610E+01 -.638E+00
   -.277E+03 0.159E+03 -.174E+03   0.280E+03 -.152E+03 0.173E+03   -.301E+01 -.755E+01 0.136E+01
   -.189E+03 -.117E+03 0.812E+02   0.189E+03 0.115E+03 -.804E+02   0.426E+00 0.178E+01 -.799E+00
   0.284E+03 -.428E+02 0.107E+03   -.284E+03 0.425E+02 -.107E+03   -.373E-01 0.218E+00 -.417E+00
   -.617E+02 0.130E+03 0.661E+02   0.589E+02 -.132E+03 -.685E+02   0.280E+01 0.228E+01 0.253E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.382E+00 -.434E+00 0.728E+00
   0.706E+02 -.189E+03 -.151E+03   -.664E+02 0.193E+03 0.154E+03   -.425E+01 -.344E+01 -.309E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.861E+00 -.145E+01 0.113E+01
   -.520E+02 0.284E+03 0.186E+03   0.457E+02 -.282E+03 -.189E+03   0.622E+01 -.188E+01 0.345E+01
   -.514E+02 -.365E+03 0.393E+03   0.536E+02 0.361E+03 -.389E+03   -.215E+01 0.439E+01 -.395E+01
   -.254E+03 -.144E+03 0.276E+03   0.257E+03 0.143E+03 -.269E+03   -.213E+01 0.708E+00 -.769E+01
   0.350E+01 0.357E+03 0.247E+03   -.533E+01 -.348E+03 -.249E+03   0.180E+01 -.866E+01 0.140E+01
   0.359E+01 -.361E+03 -.268E+03   -.228E+01 0.354E+03 0.268E+03   -.132E+01 0.682E+01 -.429E+00
   0.206E+03 0.140E+03 -.289E+03   -.209E+03 -.140E+03 0.281E+03   0.269E+01 -.651E+00 0.767E+01
   0.822E+01 -.308E+03 -.988E+02   -.187E+01 0.305E+03 0.102E+03   -.638E+01 0.287E+01 -.336E+01
   0.278E+03 0.235E+03 -.107E+03   -.281E+03 -.233E+03 0.983E+02   0.385E+01 -.261E+01 0.855E+01
   -.135E+02 -.104E+03 -.835E+02   0.137E+02 0.105E+03 0.839E+02   -.185E+00 -.499E+00 -.424E+00
   -.149E+02 -.122E+03 -.128E+03   0.150E+02 0.121E+03 0.132E+03   0.520E-01 0.171E+01 -.468E+01
   0.150E+03 0.402E+02 -.112E+03   -.154E+03 -.406E+02 0.110E+03   0.355E+01 0.767E-01 0.253E+01
   0.137E+03 0.485E+02 -.463E+02   -.139E+03 -.466E+02 0.424E+02   0.228E+01 -.171E+01 0.428E+01
   0.109E+03 -.112E+02 -.613E+02   -.107E+03 0.130E+02 0.588E+02   -.175E+01 -.178E+01 0.265E+01
   -.158E+02 -.162E+03 -.942E+01   0.171E+02 0.161E+03 0.128E+02   -.136E+01 0.142E+01 -.357E+01
   -.964E+02 0.730E+02 -.825E+02   0.959E+02 -.726E+02 0.822E+02   0.396E+00 -.427E+00 0.269E+00
   0.793E+02 0.151E+03 0.140E+03   -.807E+02 -.150E+03 -.145E+03   0.160E+01 -.506E+00 0.466E+01
   -.128E+03 -.390E+02 0.784E+02   0.130E+03 0.379E+02 -.745E+02   -.215E+01 0.120E+01 -.409E+01
   0.956E+01 0.131E+03 0.125E+03   -.982E+01 -.129E+03 -.129E+03   0.478E+00 -.170E+01 0.458E+01
   0.372E+01 0.925E+02 0.554E+02   -.370E+01 -.930E+02 -.558E+02   -.152E+00 0.640E+00 0.484E+00
   -.152E+03 -.402E+02 0.107E+03   0.155E+03 0.405E+02 -.105E+03   -.367E+01 -.139E+00 -.242E+01
   0.984E+02 -.771E+02 0.617E+02   -.977E+02 0.769E+02 -.614E+02   -.678E+00 0.340E+00 -.236E+00
   -.916E+02 0.199E+02 0.397E+02   0.898E+02 -.218E+02 -.366E+02   0.162E+01 0.210E+01 -.311E+01
   -.163E+03 0.159E+02 -.226E+03   0.167E+03 -.410E+02 0.240E+03   -.402E+01 0.252E+02 -.145E+02
   -.133E+03 0.266E+01 -.297E+03   0.134E+03 -.314E+02 0.312E+03   -.725E+00 0.287E+02 -.153E+02
   0.211E+03 -.131E+03 -.357E+03   -.203E+03 0.142E+03 0.383E+03   -.774E+01 -.113E+02 -.262E+02
   -.244E+03 -.230E+02 0.254E+03   0.265E+03 0.241E+02 -.261E+03   -.211E+02 -.112E+01 0.759E+01
   0.261E+03 -.439E+02 0.306E+03   -.269E+03 0.726E+02 -.317E+03   0.844E+01 -.288E+02 0.109E+02
   0.153E+03 -.119E+03 -.232E+03   -.143E+03 0.135E+03 0.253E+03   -.994E+01 -.155E+02 -.212E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.977E+01 0.931E+00
   0.455E+02 -.202E+03 -.264E+03   -.250E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.198E+02 0.208E+03   -.155E+03 0.443E+02 -.223E+03   0.270E+01 -.246E+02 0.157E+02
   0.127E+03 -.257E+01 0.298E+03   -.127E+03 0.314E+02 -.314E+03   0.903E+00 -.290E+02 0.162E+02
   -.144E+03 0.277E+02 -.597E+02   0.149E+03 -.573E+02 0.648E+02   -.577E+01 0.297E+02 -.510E+01
   -.218E+03 0.208E+02 0.184E+03   0.238E+03 -.176E+02 -.185E+03   -.199E+02 -.326E+01 0.959E+00
   0.230E+03 -.772E+02 -.149E+03   -.249E+03 0.764E+02 0.146E+03   0.190E+02 0.850E+00 0.320E+01
   -.149E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.105E+02 0.162E+02 0.205E+02
   0.214E+03 0.252E+02 -.211E+03   -.235E+03 -.262E+02 0.219E+03   0.212E+02 0.953E+00 -.791E+01
   -.322E+02 0.209E+03 0.252E+03   0.113E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.766E+02 0.134E+03 -.131E+03   -.104E+03 -.124E+03 0.131E+03   0.271E+02 -.102E+02 -.291E+00
   -.188E+03 0.145E+03 0.339E+03   0.181E+03 -.157E+03 -.365E+03   0.712E+01 0.129E+02 0.258E+02
   -.189E+03 -.278E+03 0.801E+02   0.182E+03 0.308E+03 -.721E+02   0.751E+01 -.297E+02 -.796E+01
   -.172E+03 -.296E+03 0.278E+02   0.165E+03 0.329E+03 -.220E+02   0.771E+01 -.332E+02 -.584E+01
   0.402E+03 -.565E+02 -.312E+02   -.430E+03 0.425E+02 0.447E+02   0.278E+02 0.141E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.819E+02 -.365E+03 0.237E+03   0.668E+02 0.392E+03 -.237E+03   0.152E+02 -.272E+02 0.102E-02
   0.389E+03 -.182E+03 0.244E+02   -.416E+03 0.181E+03 -.919E+01   0.273E+02 0.437E+00 -.153E+02
   -.179E+03 0.141E+03 -.243E+03   0.189E+03 -.149E+03 0.254E+03   -.999E+01 0.849E+01 -.112E+02
   0.409E+03 -.186E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.460E+01 -.847E+01
   -.650E+02 0.287E+03 0.307E+02   0.857E+02 -.292E+03 -.153E+02   -.207E+02 0.470E+01 -.154E+02
   0.189E+03 -.323E+03 0.172E+03   -.201E+03 0.335E+03 -.184E+03   0.119E+02 -.124E+02 0.118E+02
   -.346E+03 0.244E+03 -.885E+02   0.378E+03 -.242E+03 0.770E+02   -.314E+02 -.157E+01 0.115E+02
   0.169E+03 -.242E+03 0.191E+03   -.176E+03 0.253E+03 -.205E+03   0.692E+01 -.106E+02 0.140E+02
   0.665E+02 -.283E+03 -.571E+02   -.872E+02 0.288E+03 0.426E+02   0.207E+02 -.418E+01 0.145E+02
   -.410E+03 0.523E+02 0.111E+02   0.437E+03 -.379E+02 -.239E+02   -.274E+02 -.145E+02 0.128E+02
   -.385E+03 0.205E+03 0.205E+02   0.412E+03 -.205E+03 -.374E+02   -.270E+02 -.872E-02 0.170E+02
   0.183E+03 0.341E+03 -.469E+02   -.167E+03 -.369E+03 0.466E+02   -.163E+02 0.276E+02 0.339E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.776E+01 0.313E+02 0.594E+01
   0.161E+03 0.307E+03 -.523E+02   -.153E+03 -.339E+03 0.477E+02   -.861E+01 0.326E+02 0.464E+01
   0.704E+02 -.141E+03 -.332E+03   -.485E+02 0.147E+03 0.355E+03   -.219E+02 -.614E+01 -.238E+02
   0.519E+02 -.222E+03 -.366E+03   -.290E+02 0.233E+03 0.387E+03   -.231E+02 -.108E+02 -.211E+02
   0.852E+02 0.100E+03 -.335E+03   -.960E+02 -.790E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.202E+02 0.278E+03 0.360E+03   -.325E+01 -.294E+03 -.384E+03   0.236E+02 0.162E+02 0.245E+02
   -.109E+03 -.173E+03 0.268E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.203E+02 0.107E+02
   0.126E+03 0.164E+03 -.217E+03   -.141E+03 -.142E+03 0.231E+03   0.155E+02 -.223E+02 -.137E+02
   -.884E+02 0.105E+03 0.292E+03   0.674E+02 -.111E+03 -.317E+03   0.211E+02 0.594E+01 0.246E+02
   0.145E+03 0.120E+03 -.211E+03   -.165E+03 -.106E+03 0.222E+03   0.203E+02 -.146E+02 -.108E+02
   -.123E+03 -.102E+03 0.187E+03   0.142E+03 0.862E+02 -.198E+03   -.197E+02 0.153E+02 0.105E+02
   -.112E+03 -.108E+03 0.328E+03   0.124E+03 0.876E+02 -.346E+03   -.122E+02 0.206E+02 0.186E+02
   -.371E+01 -.292E+03 -.245E+03   0.263E+02 0.306E+03 0.271E+03   -.226E+02 -.136E+02 -.260E+02
   -.504E+02 0.247E+03 0.349E+03   0.272E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.209E+02
   0.220E+03 -.894E+02 0.400E+03   -.232E+03 0.865E+02 -.422E+03   0.119E+02 0.282E+01 0.217E+02
   -.657E+02 0.368E+02 -.493E+03   0.733E+02 -.348E+02 0.513E+03   -.760E+01 -.193E+01 -.207E+02
   0.209E+03 -.777E+02 0.345E+03   -.220E+03 0.758E+02 -.360E+03   0.105E+02 0.183E+01 0.150E+02
   0.189E+03 -.243E+02 0.280E+03   -.185E+03 0.449E+02 -.302E+03   -.385E+01 -.207E+02 0.224E+02
   -.184E+03 0.168E+02 -.300E+03   0.180E+03 -.365E+02 0.323E+03   0.449E+01 0.198E+02 -.226E+02
   -.235E+03 0.996E+02 -.377E+03   0.247E+03 -.970E+02 0.399E+03   -.119E+02 -.267E+01 -.223E+02
   0.135E+03 -.245E+03 -.988E+02   -.140E+03 0.258E+03 0.786E+02   0.434E+01 -.135E+02 0.203E+02
   0.136E+03 -.286E+03 -.211E+03   -.141E+03 0.303E+03 0.204E+03   0.567E+01 -.169E+02 0.752E+01
   0.147E+03 0.282E+03 -.717E+02   -.147E+03 -.298E+03 0.458E+02   -.463E-02 0.165E+02 0.261E+02
   -.306E+03 -.233E+03 0.595E+02   0.323E+03 0.233E+03 -.667E+02   -.177E+02 -.747E-01 0.722E+01
   0.171E+03 0.362E+03 0.164E+02   -.176E+03 -.388E+03 -.402E+02   0.451E+01 0.258E+02 0.238E+02
   0.979E+02 0.275E+03 -.504E+02   -.974E+02 -.298E+03 0.278E+02   -.439E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.404E+03 -.877E+02 0.833E+02   -.254E+02 0.824E+01 0.183E+02
   -.427E+03 0.507E+02 0.124E+03   0.444E+03 -.548E+02 -.131E+03   -.173E+02 0.413E+01 0.671E+01
   0.812E+02 -.374E+03 -.141E+03   -.789E+02 0.398E+03 0.133E+03   -.230E+01 -.241E+02 0.792E+01
   0.405E+03 -.593E+02 -.109E+03   -.424E+03 0.635E+02 0.116E+03   0.182E+02 -.422E+01 -.716E+01
   0.222E+02 0.341E+03 0.189E+03   -.225E+02 -.358E+03 -.181E+03   0.316E+00 0.173E+02 -.766E+01
   0.543E+03 -.639E+01 -.401E+02   -.568E+03 0.879E+01 0.471E+02   0.257E+02 -.241E+01 -.694E+01
   0.377E+03 -.702E+02 0.730E+02   -.402E+03 0.775E+02 -.545E+02   0.251E+02 -.731E+01 -.186E+02
   -.135E+03 0.231E+03 0.669E+02   0.138E+03 -.244E+03 -.464E+02   -.285E+01 0.124E+02 -.206E+02
   -.143E+03 0.294E+03 0.224E+03   0.149E+03 -.309E+03 -.216E+03   -.614E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.263E+01   0.168E+03 0.397E+03 0.262E+02   -.415E+01 -.273E+02 -.236E+02
   -.856E+02 -.281E+03 -.114E+01   0.853E+02 0.306E+03 0.239E+02   0.282E+00 -.242E+02 -.229E+02
   -.157E+03 -.275E+03 0.919E+02   0.157E+03 0.291E+03 -.660E+02   0.266E-01 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.956E+01 0.229E-01 -.447E+01   0.256E-12 0.114E-12 -.114E-12   0.930E+01 0.172E+00 0.487E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86757      5.85162      9.74718         0.058762      0.010879     -0.007251
      1.55216      5.21064     11.33374         0.012099     -0.042096     -0.001401
      8.40058      1.30849      6.44322         0.043369      0.049885      0.032576
     -1.48029     10.64063      8.25456        -0.014052     -0.008867      0.000285
      5.40329      6.71207      3.31556        -0.000693      0.027487      0.019644
     -3.00355      7.97416      8.14475        -0.036838     -0.017951     -0.060597
      3.74671      4.05005      3.36407        -0.037082      0.041334      0.015041
      3.17726      7.83465     11.28033         0.031747     -0.015954      0.023599
      9.91087      3.96906      6.58200        -0.031585      0.017350     -0.006730
     -3.63127     11.81543     13.14080        -0.005914      0.025101     -0.003791
     -1.51140      2.73561     13.06290         0.014870     -0.007106      0.006329
      5.39286      9.15762     13.16893         0.015223      0.017017      0.041185
      8.45933      9.18641      1.63084        -0.012839     -0.000804      0.014267
      1.57318      2.77018      1.45104        -0.009841     -0.006640     -0.017180
     10.59092      0.09783      1.55060         0.017911     -0.004945     -0.002383
     -1.50804      5.24233      8.19918        -0.009379     -0.025308     -0.009098
      3.11985      7.82432      8.21016         0.011983     -0.015048     -0.015206
      9.97059      3.92208      3.41867         0.004049      0.009220      0.007812
      5.29231      1.31775      3.41097        -0.026674     -0.001501     -0.006370
      1.66513     10.61363     11.25049        -0.001819     -0.000051      0.007376
     -3.02197      7.99913     11.29364         0.005553     -0.000200      0.012767
      8.41409      6.69936      6.51218        -0.028339     -0.020297     -0.014681
      3.74527      4.08218      6.36798         0.006198      0.012893     -0.001049
     -1.49314      2.67715      1.61083         0.043101     -0.040655     -0.067867
     -1.41521     10.69582     11.38109         0.054828      0.082523     -0.017280
     -1.46229      5.26821     11.40608         0.056348     -0.267251     -0.073311
      5.34201      1.30410      6.49000        -0.124628      0.281704      0.182553
      5.40058      9.13757      1.63183        -0.031793      0.027684      0.063210
      5.38205      6.78000      6.37844         0.023669      0.002656     -0.019126
     -3.68040     11.77102      1.54469        -0.122701     -0.031919     -0.043264
      1.50993      5.18321      8.20905         0.093192     -0.019614     -0.046080
      1.58120     10.64840      8.19753         0.002311      0.024059      0.011603
      8.36889      1.23457      3.31090         0.204636     -0.037187     -0.015270
      8.45796      9.22965     13.07648        -0.112732      0.068770      0.068385
      8.41657      6.64795      3.28941        -0.095476      0.169201      0.173663
     10.63546      0.14601     13.13578         0.040959      0.075344      0.079613
      1.54097      2.76427     12.99034        -0.193553      0.088598      0.064660
     11.76124      1.32185      1.92673         0.002033      0.009451      0.009686
     -1.87987      9.29375     11.69034        -0.019888     -0.065940      0.008735
      0.03226      5.43883     11.88178        -0.003569      0.012767      0.005382
     -1.81559      6.91096      7.96804         0.011444      0.004311      0.011925
      1.84354      6.65451      7.97652        -0.018084     -0.014296      0.006179
      6.83438      1.56088      6.85695        -0.024765     -0.010845     -0.004446
      4.92599     10.85194     13.16061         0.007028     -0.004337     -0.001270
      6.80056      9.47621      2.12575        -0.007369      0.003310     -0.009481
     -4.76991     10.57009     12.73619         0.000641      0.002599     -0.005269
      8.82414      2.63908      2.98745        -0.029129     -0.008136      0.002456
      4.99745      5.31361      6.46905        -0.010613     -0.014983      0.004677
      4.94651      2.97291      3.37948        -0.000702      0.015232      0.003416
      2.04066      8.95964     11.16202        -0.007462     -0.017206      0.000673
      0.09106     10.36922      7.84190        -0.013003     -0.009722     -0.014314
      8.72762      5.03488      6.75900        -0.001586     -0.020816     -0.006189
      0.12887      2.41957     12.52605         0.093894      0.007652      0.012999
      2.03870      1.07500      1.48478         0.026875     -0.038390     -0.001394
      6.92798      6.44770      2.79811         0.013207     -0.017278     -0.016614
     11.34627      3.75862      2.36852        -0.021732      0.032121      0.017119
     -2.27351     11.74598     12.05346         0.006146     -0.000878     -0.002803
     -2.07253      4.14510     12.23072         0.015887      0.097746     -0.054164
     11.14284      4.19670      7.55300         0.023539      0.005116      0.012798
      4.32098      7.69782      6.96751         0.001982      0.011239     -0.008209
      4.84114      0.25087      7.50906         0.012589     -0.003997     -0.017780
      4.32015      8.16956     12.32237        -0.037796     -0.015310     -0.030317
      4.81265      8.00586      2.51957        -0.002503      0.008912     -0.016271
      4.25011      0.32984      2.45750         0.062337      0.026368      0.054022
     -4.23906      7.74437      7.16990         0.045589      0.023664      0.035225
      2.12343      3.86188     12.05073         0.004047      0.037363     -0.032809
      2.67347      3.78213      2.22368         0.023195      0.001896      0.008365
      2.70072     11.57223     12.23037        -0.033024     -0.029234     -0.031537
      9.01488      7.78461      2.47648         0.010282     -0.024646      0.001508
      2.07865     11.67965      7.15962         0.009399     -0.017379      0.002127
      2.55731      4.25985      7.62275        -0.048134      0.036127      0.027674
     -4.37861      8.11877     12.36814         0.054842     -0.061337     -0.038442
      9.25439      0.18683      2.66034        -0.058932      0.043100      0.042482
     -0.05332      2.83224      2.07111        -0.024171      0.007735      0.010556
      0.02912     10.89378     11.78085        -0.039504     -0.004184     -0.006342
     -2.16048      6.55564     11.74025        -0.077592      0.147201      0.029910
      0.14075      4.85996      7.67893         0.002531      0.003862     -0.003626
      2.37538      9.39563      7.99006         0.004153      0.003831     -0.008548
      4.56234      2.56152      6.72731         0.107178     -0.191860     -0.039771
      7.02764      9.08649     12.57807         0.051802     -0.005297      0.004964
      4.47732     10.31541      1.82506         0.022604     -0.037117     -0.018019
      2.45427      1.57937     12.82903         0.091647     -0.113822     -0.004588
      9.14497      5.37852      2.94779         0.070546     -0.120598     -0.032628
      6.73583      7.05159      6.97946        -0.018566      0.006746      0.001898
      6.93636      0.99715      2.90552        -0.110407     -0.015848     -0.018124
     -2.36867      9.46411      7.74179         0.002093      0.006936     -0.003908
      2.44473      6.44376     11.74519         0.008819      0.010556     -0.000841
      4.45775      5.49740      3.02730        -0.007506     -0.021114     -0.010022
     11.23497      1.45989     12.65012        -0.031685     -0.049506     -0.008371
     -4.30194     10.46991      2.04046         0.012723      0.025375      0.007228
      9.28432      2.47657      6.98198        -0.022992     -0.042628      0.001129
     -1.59560      2.95023      0.10940        -0.007421     -0.001469      0.059769
     -1.53628     10.96311      9.83862         0.003246     -0.007596      0.054673
     -1.45331      4.92061      9.94323        -0.005685      0.027028      0.098555
      3.80652      7.58955      9.78473         0.001841      0.009897      0.010535
      5.24077      0.73593      5.09874         0.005138     -0.072521     -0.134581
      5.41112      8.62640      0.20971         0.000947     -0.020799     -0.035300
     -3.11417     11.57839      0.12988         0.008515     -0.004822     -0.019502
     10.37635      3.83616      5.05114         0.006564     -0.000249     -0.030843
      5.44422      7.18344      4.86489        -0.007915      0.003378      0.018114
     -3.47247      8.10106      9.67275        -0.001855      0.003770      0.042806
      1.51301      4.90063      9.74885         0.002251      0.010014      0.010633
      3.05911      4.12977      4.81513         0.007768      0.003311     -0.000436
     10.07627      0.31660     14.55690         0.004652     -0.004314     -0.038554
      8.52422      8.98510     14.58284         0.004531      0.001479     -0.049803
      8.48288      0.99724      4.85790        -0.014827     -0.002379     -0.036913
      1.68692     11.24162      9.58076         0.004599      0.005195     -0.008482
      1.53511      3.30569     14.40341         0.003820     -0.005232     -0.058252
      8.39420      6.98759      4.75544         0.010627     -0.027512     -0.156084
 -----------------------------------------------------------------------------------
    total drift:                               -0.260836      0.194577      0.402031


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96836141 eV

  energy  without entropy=    -1008.96836141  energy(sigma->0) =    -1008.96836141
 
 d Force =-0.3467267E-05[-0.108E-01, 0.108E-01]  d Energy =-0.2446033E-03 0.241E-03
 d Force = 0.4691842E+01[ 0.462E+01, 0.476E+01]  d Ewald  = 0.4760688E+01-0.688E-01


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


    POTLOK:  cpu time      2.3023: real time      2.3078


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


 stress matrix after NEB project (eV)
      0.57832     -0.10207     -0.00620
     -0.10442      0.74920      0.23803
     -0.00609      0.24034      0.25333
  FORCES: max atom, RMS     0.358071    0.085731
  FORCE total and by dimension    0.895058    0.281704
  Stress total and by dimension    1.046778    0.749196
 Steepest descent step on ions:
 trial-energy change:    0.000245  1 .order    0.000014   -0.010827    0.010855
  (g-gl).g = 0.108E-01      g.g   = 0.108E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.108E-01   g(Stress)= 0.405E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.48342  (harmonic =   0.49936) maximal distance =0.00178364
 next E    = -1008.971197   (d E  =  -0.00259)


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


    WAVPRE:  cpu time      0.0210: real time      0.0213
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45314.71 KBytes
  max/ min on nodes  :       1552.11        992.25

    ORTHCH:  cpu time      0.1900: real time      0.1905
    POTLOK:  cpu time      2.3354: real time      2.3409
    EDDIAG:  cpu time      0.4924: real time      0.4936
     LOOP+:  cpu time    705.5751: real time    707.3334


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




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


    TRIAL :  cpu time      2.6948: real time      2.7011
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7024: real time      2.7087

 eigenvalue-minimisations  :  2750
 total energy-change (2. order) :-0.1212501E-02  (-0.3713952E-01)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3432988 magnetization       0.0572276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65852.29807524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46317440
  PAW double counting   =     84570.14094124   -92004.59528403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.58599310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96956745 eV

  energy without entropy =    -1008.96956745  energy(sigma->0) =    -1008.96956745


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




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


    TRIAL :  cpu time      3.4470: real time      3.4552
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4481: real time      3.4565

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.2600971E-02  (-0.2600971E-02)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3432988 magnetization       0.0572276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65852.29807524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46317440
  PAW double counting   =     84570.14094124   -92004.59528403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.58859407
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216842 eV

  energy without entropy =    -1008.97216842  energy(sigma->0) =    -1008.97216842


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




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


    TRIAL :  cpu time      3.3330: real time      3.3409
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3338: real time      3.3422

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.8715699E-04  (-0.8715587E-04)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3432988 magnetization       0.0572276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65852.29807524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46317440
  PAW double counting   =     84570.14094124   -92004.59528403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.58868123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97225558 eV

  energy without entropy =    -1008.97225558  energy(sigma->0) =    -1008.97225558


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




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


    TRIAL :  cpu time      2.6503: real time      2.6565
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6513: real time      2.6580

 eigenvalue-minimisations  :  2790
 total energy-change (2. order) :-0.8223695E-05  (-0.8224777E-05)
 number of electron     771.0000005 magnetization       1.0000000
 augmentation part      164.3432988 magnetization       0.0572276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65852.29807524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46317440
  PAW double counting   =     84570.14094124   -92004.59528403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.58868945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97226380 eV

  energy without entropy =    -1008.97226380  energy(sigma->0) =    -1008.97226380


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




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


    TRIAL :  cpu time      2.0209: real time      2.0257
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1610: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      2.1829: real time      2.1883

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.8584611E-06  (-0.8580140E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3395383 magnetization       0.0573567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65852.29807524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46317440
  PAW double counting   =     84570.14094124   -92004.59528403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.58869031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97226466 eV

  energy without entropy =    -1008.97226466  energy(sigma->0) =    -1008.97226466


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




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


    POTLOK:  cpu time      0.4861: real time      0.4872
    SETDIJ:  cpu time      1.7598: real time      1.7639
    TRIAL :  cpu time      1.8603: real time      1.8650
    CORREC:  cpu time      3.1308: real time      3.1385
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.3933: real time      7.4117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1679380E-02  (-0.2802487E-03)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3403193 magnetization       0.0572940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65853.74488803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56036921
  PAW double counting   =     84575.38020287   -92009.60209370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.46984491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97058528 eV

  energy without entropy =    -1008.97058528  energy(sigma->0) =    -1008.97058528


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




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


    POTLOK:  cpu time      0.4810: real time      0.4822
    SETDIJ:  cpu time      1.8077: real time      1.8120
    TRIAL :  cpu time      1.8834: real time      1.8882
    CORREC:  cpu time      3.2727: real time      3.2807
    CHARGE:  cpu time      0.1553: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.6011: real time      7.6199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2572032E-03  (-0.2414021E-03)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3429109 magnetization       0.0572999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65853.05668073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51955460
  PAW double counting   =     84576.11294179   -92010.38603439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.06629302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97084248 eV

  energy without entropy =    -1008.97084248  energy(sigma->0) =    -1008.97084248


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




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


    POTLOK:  cpu time      0.4788: real time      0.4815
    SETDIJ:  cpu time      1.8221: real time      1.8264
    TRIAL :  cpu time      1.8768: real time      1.8815
    CORREC:  cpu time      3.2214: real time      3.2292
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.5556: real time      7.5758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2109232E-03  (-0.5651437E-04)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3394987 magnetization       0.0572977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65853.04868493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50697965
  PAW double counting   =     84577.37187079   -92011.92985413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.77703407
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97105341 eV

  energy without entropy =    -1008.97105341  energy(sigma->0) =    -1008.97105341


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




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


    POTLOK:  cpu time      0.4826: real time      0.4837
    SETDIJ:  cpu time      1.8226: real time      1.8269
    TRIAL :  cpu time      1.9238: real time      1.9286
    CORREC:  cpu time      3.2216: real time      3.2295
    CHARGE:  cpu time      0.1611: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.6127: real time      7.6314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5316018E-04  (-0.4229126E-04)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3380107 magnetization       0.0573516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65852.81159062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49642694
  PAW double counting   =     84577.14788442   -92011.50342969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.20606690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97110657 eV

  energy without entropy =    -1008.97110657  energy(sigma->0) =    -1008.97110657


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




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


    POTLOK:  cpu time      0.4908: real time      0.4920
    SETDIJ:  cpu time      1.9168: real time      1.9214
    TRIAL :  cpu time      1.9101: real time      1.9149
    CORREC:  cpu time      3.2399: real time      3.2478
    CHARGE:  cpu time      0.1822: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time      7.7407: real time      7.7600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4418650E-04  (-0.4807481E-04)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3357163 magnetization       0.0573940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65853.02589134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50498806
  PAW double counting   =     84577.19950715   -92011.53642515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.01899875
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97115075 eV

  energy without entropy =    -1008.97115075  energy(sigma->0) =    -1008.97115075


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




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


    POTLOK:  cpu time      0.5196: real time      0.5208
    SETDIJ:  cpu time      1.8240: real time      1.8283
    TRIAL :  cpu time      1.9204: real time      1.9252
    CORREC:  cpu time      3.2885: real time      3.2965
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7099: real time      7.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7479987E-04  (-0.2364056E-04)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3358124 magnetization       0.0574031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65853.01229252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50606911
  PAW double counting   =     84576.65902506   -92010.85048711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.17920938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97122555 eV

  energy without entropy =    -1008.97122555  energy(sigma->0) =    -1008.97122555


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




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


    POTLOK:  cpu time      0.4799: real time      0.4810
    SETDIJ:  cpu time      1.8202: real time      1.8245
    TRIAL :  cpu time      1.8725: real time      1.8772
    CORREC:  cpu time      3.2985: real time      3.3065
    CHARGE:  cpu time      0.1557: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.6279: real time      7.6466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5491811E-04  (-0.8255641E-04)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3446170 magnetization       0.0573653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65852.97069033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50569918
  PAW double counting   =     84576.18336593   -92010.33508231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.26024222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97128047 eV

  energy without entropy =    -1008.97128047  energy(sigma->0) =    -1008.97128047


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




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


    POTLOK:  cpu time      0.4793: real time      0.4804
    SETDIJ:  cpu time      1.8229: real time      1.8272
    TRIAL :  cpu time      1.8698: real time      1.8745
    CORREC:  cpu time      3.2434: real time      3.2513
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.5780: real time      7.5968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599587E-03  (-0.4827736E-04)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3433313 magnetization       0.0573466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65853.27669379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52239144
  PAW double counting   =     84574.61357638   -92009.09090381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.64547994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97144043 eV

  energy without entropy =    -1008.97144043  energy(sigma->0) =    -1008.97144043


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




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


    POTLOK:  cpu time      0.4908: real time      0.4920
    SETDIJ:  cpu time      1.8228: real time      1.8271
    TRIAL :  cpu time      1.8783: real time      1.8830
    CORREC:  cpu time      3.2208: real time      3.2287
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.5701: real time      7.5890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3608545E-04  (-0.1015501E-04)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3427394 magnetization       0.0573373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65853.12576547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51622820
  PAW double counting   =     84574.51573491   -92008.89883059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.88451284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97147652 eV

  energy without entropy =    -1008.97147652  energy(sigma->0) =    -1008.97147652


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




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


    POTLOK:  cpu time      0.4814: real time      0.4826
    SETDIJ:  cpu time      1.8087: real time      1.8129
    TRIAL :  cpu time      2.0213: real time      2.0263
    CORREC:  cpu time      3.3330: real time      3.3412
    EDDIAG:  cpu time      0.4973: real time      0.4985
    CHARGE:  cpu time      0.1547: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      8.2972: real time      8.3178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8986390E-05  (-0.5116020E-05)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3423267 magnetization       0.0573359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46947586
  Ewald energy   TEWEN  =     -3600.84064819
  -Hartree energ DENC   =    -65853.12964013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51591859
  PAW double counting   =     84574.63366915   -92008.99807875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.89900566
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97146753 eV

  energy without entropy =    -1008.97146753  energy(sigma->0) =    -1008.97146753


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


  average scaling for gradient   0.5606


 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 -86.1097       2 -53.9164       3 -54.1888       4 -54.2190       5 -53.7681
       6 -51.7169       7 -51.9289       8 -52.4368       9 -51.6583      10-106.0004
      11-105.8888      12-105.5072      13-105.8844      14-105.3945      15-106.0222
      16-104.7401      17-106.0097      18-105.3485      19-105.6676      20-105.8123
      21-105.3354      22-104.7859      23-105.6250      24 -84.8956      25 -85.5187
      26 -85.1847      27 -86.0282      28 -85.4167      29 -85.2279      30 -85.0288
      31 -85.2560      32 -86.1351      33 -85.5094      34 -84.9010      35 -85.2001
      36 -85.0670      37 -85.4110      38-125.2929      39-125.5155      40-126.2044
      41-123.5364      42-125.4787      43-126.8106      44-125.2938      45-125.5712
      46-125.2961      47-125.4980      48-125.3769      49-123.9488      50-124.3045
      51-126.8734      52-123.4758      53-125.5573      54-125.2549      55-126.2171
      56-125.0563      57-125.5677      58-125.3372      59-123.4208      60-125.4828
      61-126.7379      62-124.1507      63-126.2328      64-125.3476      65-123.4555
      66-126.2650      67-123.8098      68-125.4192      69-125.3596      70-126.7926
      71-125.3780      72-125.0524      73-125.5967      74-125.0480      75-125.5706
      76-125.3155      77-125.0495      78-126.0835      79-125.8579      80-125.0812
      81-125.6595      82-125.6483      83-125.3098      84-125.0529      85-125.5290
      86-125.1017      87-125.2923      88-125.0726      89-125.2917      90-125.2773
      91-125.0728      92-125.2911      93-126.6165      94-125.1544      95-124.8820
      96-125.8934      97-125.4640      98-125.3256      99-123.6734     100-126.1828
     101-123.6839     102-126.3102     103-123.7461     104-125.3469     105-125.3041
     106-126.6065     107-125.9674     108-125.4118     109-125.1550
 
 
 
 E-fermi :   1.7377     XC(G=0):  -6.5004     alpha+bet : -5.9192

 Fermi energy:         1.7377268143

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1657      1.00000
      2    -140.1346      1.00000
      3    -139.8630      1.00000
      4    -139.7128      1.00000
      5    -138.3734      1.00000
      6    -137.8640      1.00000
      7    -137.6503      1.00000
      8    -137.5941      1.00000
      9    -113.5029      1.00000
     10    -106.8469      1.00000
     11    -106.8366      1.00000
     12    -106.8248      1.00000
     13    -106.7118      1.00000
     14    -106.7089      1.00000
     15    -106.6365      1.00000
     16    -106.4916      1.00000
     17    -106.4491      1.00000
     18    -106.3313      1.00000
     19    -106.2172      1.00000
     20    -106.1727      1.00000
     21    -106.1584      1.00000
     22    -105.6093      1.00000
     23    -105.5631      1.00000
     24     -94.4180      1.00000
     25     -94.3978      1.00000
     26     -94.3842      1.00000
     27     -94.3706      1.00000
     28     -94.3351      1.00000
     29     -94.3028      1.00000
     30     -94.1046      1.00000
     31     -94.0930      1.00000
     32     -94.0473      1.00000
     33     -93.9510      1.00000
     34     -93.9406      1.00000
     35     -93.8957      1.00000
     36     -92.6136      1.00000
     37     -92.5889      1.00000
     38     -92.5661      1.00000
     39     -92.1138      1.00000
     40     -92.0674      1.00000
     41     -92.0557      1.00000
     42     -91.9110      1.00000
     43     -91.8516      1.00000
     44     -91.8485      1.00000
     45     -91.8381      1.00000
     46     -91.7907      1.00000
     47     -91.7804      1.00000
     48     -69.4730      1.00000
     49     -69.4120      1.00000
     50     -69.3424      1.00000
     51     -66.5873      1.00000
     52     -66.5837      1.00000
     53     -66.5744      1.00000
     54     -66.5660      1.00000
     55     -66.5657      1.00000
     56     -66.5634      1.00000
     57     -66.5518      1.00000
     58     -66.5462      1.00000
     59     -66.5448      1.00000
     60     -66.4526      1.00000
     61     -66.4521      1.00000
     62     -66.4460      1.00000
     63     -66.4402      1.00000
     64     -66.4252      1.00000
     65     -66.4200      1.00000
     66     -66.3916      1.00000
     67     -66.3646      1.00000
     68     -66.3391      1.00000
     69     -66.2461      1.00000
     70     -66.2230      1.00000
     71     -66.2024      1.00000
     72     -66.1909      1.00000
     73     -66.1903      1.00000
     74     -66.1405      1.00000
     75     -66.0864      1.00000
     76     -66.0671      1.00000
     77     -66.0270      1.00000
     78     -65.9736      1.00000
     79     -65.9564      1.00000
     80     -65.9295      1.00000
     81     -65.9146      1.00000
     82     -65.9089      1.00000
     83     -65.9069      1.00000
     84     -65.8931      1.00000
     85     -65.8672      1.00000
     86     -65.8539      1.00000
     87     -65.3803      1.00000
     88     -65.3367      1.00000
     89     -65.3320      1.00000
     90     -65.2962      1.00000
     91     -65.2923      1.00000
     92     -65.2501      1.00000
     93     -25.6665      1.00000
     94     -25.3425      1.00000
     95     -24.9565      1.00000
     96     -24.9481      1.00000
     97     -24.9258      1.00000
     98     -24.8684      1.00000
     99     -24.6633      1.00000
    100     -24.6352      1.00000
    101     -24.5197      1.00000
    102     -24.4916      1.00000
    103     -24.3381      1.00000
    104     -24.3067      1.00000
    105     -24.1850      1.00000
    106     -24.1604      1.00000
    107     -23.9024      1.00000
    108     -23.3407      1.00000
    109     -23.2952      1.00000
    110     -23.1533      1.00000
    111     -23.1135      1.00000
    112     -22.9468      1.00000
    113     -22.8657      1.00000
    114     -22.8348      1.00000
    115     -22.7243      1.00000
    116     -22.5985      1.00000
    117     -22.5665      1.00000
    118     -22.5410      1.00000
    119     -22.4730      1.00000
    120     -22.4308      1.00000
    121     -22.3726      1.00000
    122     -22.3276      1.00000
    123     -22.2860      1.00000
    124     -22.2451      1.00000
    125     -22.2329      1.00000
    126     -22.2209      1.00000
    127     -22.2039      1.00000
    128     -22.1660      1.00000
    129     -22.1316      1.00000
    130     -22.0989      1.00000
    131     -22.0144      1.00000
    132     -21.9894      1.00000
    133     -21.9722      1.00000
    134     -21.9668      1.00000
    135     -21.9631      1.00000
    136     -21.9505      1.00000
    137     -21.9415      1.00000
    138     -21.9377      1.00000
    139     -21.9083      1.00000
    140     -21.9012      1.00000
    141     -21.8728      1.00000
    142     -21.8585      1.00000
    143     -21.8406      1.00000
    144     -21.8005      1.00000
    145     -21.7899      1.00000
    146     -21.7599      1.00000
    147     -21.7417      1.00000
    148     -21.7352      1.00000
    149     -21.7129      1.00000
    150     -21.6874      1.00000
    151     -21.6678      1.00000
    152     -21.6388      1.00000
    153     -21.3218      1.00000
    154     -20.7352      1.00000
    155     -20.6772      1.00000
    156     -20.5423      1.00000
    157     -20.4312      1.00000
    158     -20.3802      1.00000
    159     -20.0370      1.00000
    160     -19.9582      1.00000
    161     -19.8043      1.00000
    162     -19.7465      1.00000
    163     -19.6985      1.00000
    164     -19.5300      1.00000
    165     -14.0870      1.00000
    166     -13.2707      1.00000
    167     -13.2275      1.00000
    168     -13.1317      1.00000
    169     -13.0012      1.00000
    170     -12.5808      1.00000
    171     -12.1687      1.00000
    172     -12.1126      1.00000
    173     -12.0643      1.00000
    174     -12.0075      1.00000
    175     -11.7950      1.00000
    176     -11.7897      1.00000
    177     -11.7548      1.00000
    178     -11.5003      1.00000
    179     -11.3857      1.00000
    180     -10.8080      1.00000
    181     -10.7871      1.00000
    182     -10.7730      1.00000
    183     -10.6874      1.00000
    184     -10.4615      1.00000
    185     -10.2921      1.00000
    186     -10.2321      1.00000
    187     -10.1933      1.00000
    188     -10.1304      1.00000
    189     -10.0161      1.00000
    190      -9.9816      1.00000
    191      -9.9334      1.00000
    192      -9.8535      1.00000
    193      -9.7595      1.00000
    194      -9.7358      1.00000
    195      -9.6944      1.00000
    196      -9.5472      1.00000
    197      -9.5194      1.00000
    198      -9.4963      1.00000
    199      -9.3939      1.00000
    200      -9.3421      1.00000
    201      -9.2971      1.00000
    202      -9.2418      1.00000
    203      -9.1495      1.00000
    204      -9.1360      1.00000
    205      -9.0728      1.00000
    206      -9.0180      1.00000
    207      -8.9837      1.00000
    208      -8.9068      1.00000
    209      -8.8900      1.00000
    210      -8.8643      1.00000
    211      -8.8366      1.00000
    212      -8.8267      1.00000
    213      -8.8067      1.00000
    214      -8.7733      1.00000
    215      -8.7111      1.00000
    216      -8.6400      1.00000
    217      -8.5706      1.00000
    218      -8.5309      1.00000
    219      -8.4945      1.00000
    220      -8.4447      1.00000
    221      -8.4270      1.00000
    222      -8.4017      1.00000
    223      -8.2749      1.00000
    224      -8.2205      1.00000
    225      -7.9747      1.00000
    226      -7.9394      1.00000
    227      -7.6197      1.00000
    228      -7.5962      1.00000
    229      -7.3996      1.00000
    230      -7.3743      1.00000
    231      -7.3529      1.00000
    232      -7.3139      1.00000
    233      -7.1597      1.00000
    234      -7.1284      1.00000
    235      -7.0899      1.00000
    236      -7.0292      1.00000
    237      -6.9967      1.00000
    238      -6.9479      1.00000
    239      -6.8309      1.00000
    240      -6.7989      1.00000
    241      -6.7546      1.00000
    242      -6.7074      1.00000
    243      -6.6413      1.00000
    244      -6.6343      1.00000
    245      -6.6077      1.00000
    246      -6.5605      1.00000
    247      -6.5452      1.00000
    248      -6.5155      1.00000
    249      -6.5142      1.00000
    250      -6.4784      1.00000
    251      -6.4740      1.00000
    252      -6.4473      1.00000
    253      -6.4097      1.00000
    254      -6.3835      1.00000
    255      -6.3674      1.00000
    256      -6.3598      1.00000
    257      -6.3402      1.00000
    258      -6.3014      1.00000
    259      -6.2841      1.00000
    260      -6.2630      1.00000
    261      -6.2379      1.00000
    262      -6.1562      1.00000
    263      -6.1235      1.00000
    264      -6.0836      1.00000
    265      -6.0768      1.00000
    266      -5.9560      1.00000
    267      -5.9269      1.00000
    268      -5.8714      1.00000
    269      -5.8535      1.00000
    270      -5.8402      1.00000
    271      -5.8311      1.00000
    272      -5.8114      1.00000
    273      -5.7944      1.00000
    274      -5.7766      1.00000
    275      -5.7348      1.00000
    276      -5.7041      1.00000
    277      -5.6821      1.00000
    278      -5.5791      1.00000
    279      -5.5083      1.00000
    280      -5.4875      1.00000
    281      -5.4793      1.00000
    282      -5.4471      1.00000
    283      -5.4305      1.00000
    284      -5.4216      1.00000
    285      -5.3941      1.00000
    286      -5.3485      1.00000
    287      -5.3421      1.00000
    288      -5.3322      1.00000
    289      -5.3137      1.00000
    290      -5.2903      1.00000
    291      -5.2685      1.00000
    292      -5.2426      1.00000
    293      -5.2316      1.00000
    294      -5.1880      1.00000
    295      -5.1610      1.00000
    296      -5.1463      1.00000
    297      -5.1228      1.00000
    298      -5.1154      1.00000
    299      -5.1038      1.00000
    300      -5.0934      1.00000
    301      -5.0858      1.00000
    302      -5.0741      1.00000
    303      -5.0518      1.00000
    304      -5.0287      1.00000
    305      -5.0154      1.00000
    306      -4.9922      1.00000
    307      -4.9579      1.00000
    308      -4.9414      1.00000
    309      -4.9262      1.00000
    310      -4.8570      1.00000
    311      -4.8500      1.00000
    312      -4.7828      1.00000
    313      -4.7654      1.00000
    314      -4.6944      1.00000
    315      -4.6365      1.00000
    316      -4.6358      1.00000
    317      -4.6143      1.00000
    318      -4.5788      1.00000
    319      -4.5216      1.00000
    320      -4.4969      1.00000
    321      -4.4863      1.00000
    322      -4.4454      1.00000
    323      -4.3771      1.00000
    324      -4.3506      1.00000
    325      -4.3323      1.00000
    326      -4.2947      1.00000
    327      -4.2779      1.00000
    328      -4.2616      1.00000
    329      -4.2100      1.00000
    330      -4.1948      1.00000
    331      -4.1635      1.00000
    332      -4.1523      1.00000
    333      -4.1137      1.00000
    334      -4.0915      1.00000
    335      -4.0690      1.00000
    336      -4.0355      1.00000
    337      -4.0274      1.00000
    338      -4.0158      1.00000
    339      -4.0105      1.00000
    340      -3.9866      1.00000
    341      -3.9745      1.00000
    342      -3.9298      1.00000
    343      -3.9166      1.00000
    344      -3.8936      1.00000
    345      -3.8686      1.00000
    346      -3.8516      1.00000
    347      -3.8318      1.00000
    348      -3.8235      1.00000
    349      -3.7988      1.00000
    350      -3.7918      1.00000
    351      -3.7742      1.00000
    352      -3.7305      1.00000
    353      -3.6890      1.00000
    354      -3.6435      1.00000
    355      -3.6103      1.00000
    356      -3.5943      1.00000
    357      -3.5519      1.00000
    358      -3.5279      1.00000
    359      -3.5023      1.00000
    360      -3.4889      1.00000
    361      -3.4584      1.00000
    362      -3.4337      1.00000
    363      -3.3863      1.00000
    364      -3.3599      1.00000
    365      -3.3400      1.00000
    366      -3.3189      1.00000
    367      -3.2966      1.00000
    368      -3.2467      1.00000
    369      -3.2278      1.00000
    370      -3.1807      1.00000
    371      -3.0282      1.00000
    372      -2.9176      1.00000
    373      -2.8676      1.00000
    374      -2.7524      1.00000
    375      -2.6499      1.00000
    376      -2.6067      1.00000
    377      -2.5899      1.00000
    378      -2.5108      1.00000
    379      -2.1958      1.00000
    380      -2.1122      1.00000
    381      -0.0921      1.00000
    382      -0.0432      1.00000
    383      -0.0224      1.00000
    384       0.0082      1.00000
    385       0.0574      1.00000
    386       1.1782      1.00000
    387       3.3630      0.00000
    388       4.0424      0.00000
    389       4.1389      0.00000
    390       4.5032      0.00000
    391       4.5065      0.00000
    392       4.6378      0.00000
    393       4.7491      0.00000
    394       4.8432      0.00000
    395       5.0372      0.00000
    396       5.0865      0.00000
    397       5.1464      0.00000
    398       5.2804      0.00000
    399       5.3380      0.00000
    400       5.3562      0.00000
    401       5.4842      0.00000
    402       5.4968      0.00000
    403       5.5785      0.00000
    404       5.5867      0.00000
    405       5.6441      0.00000
    406       5.7383      0.00000
    407       5.8810      0.00000
    408       5.9706      0.00000
    409       6.0032      0.00000
    410       6.1105      0.00000
    411       6.1582      0.00000
    412       6.2441      0.00000
    413       6.2831      0.00000
    414       6.2862      0.00000
    415       6.3477      0.00000
    416       6.4022      0.00000
    417       6.4795      0.00000
    418       6.4971      0.00000
    419       6.5221      0.00000
    420       6.5591      0.00000
    421       6.5973      0.00000
    422       6.6330      0.00000
    423       6.6703      0.00000
    424       6.7324      0.00000
    425       6.7588      0.00000
    426       6.7918      0.00000
    427       6.8065      0.00000
    428       6.8318      0.00000
    429       6.8513      0.00000
    430       6.8887      0.00000
    431       6.8998      0.00000
    432       6.9146      0.00000
    433       6.9400      0.00000
    434       6.9468      0.00000
    435       6.9802      0.00000
    436       7.0099      0.00000
    437       7.0347      0.00000
    438       7.0607      0.00000
    439       7.0812      0.00000
    440       7.1139      0.00000
    441       7.1362      0.00000
    442       7.1735      0.00000
    443       7.1827      0.00000
    444       7.2224      0.00000
    445       7.2415      0.00000
    446       7.2994      0.00000
    447       7.3121      0.00000
    448       7.3322      0.00000
    449       7.3496      0.00000
    450       7.3964      0.00000
    451       7.4169      0.00000
    452       7.4407      0.00000
    453       7.4899      0.00000
    454       7.5033      0.00000
    455       7.5307      0.00000
    456       7.5535      0.00000
    457       7.5927      0.00000
    458       7.6312      0.00000
    459       7.6395      0.00000
    460       7.6607      0.00000
    461       7.6846      0.00000
    462       7.7292      0.00000
    463       7.7532      0.00000
    464       7.7575      0.00000
    465       7.7914      0.00000
    466       7.8110      0.00000
    467       7.8470      0.00000
    468       7.8613      0.00000
    469       7.8779      0.00000
    470       7.9431      0.00000
    471       7.9525      0.00000
    472       7.9759      0.00000
    473       8.0331      0.00000
    474       8.0413      0.00000
    475       8.0807      0.00000
    476       8.1075      0.00000
    477       8.1150      0.00000
    478       8.1476      0.00000
    479       8.1702      0.00000
    480       8.2445      0.00000
    481       8.2533      0.00000
    482       8.2752      0.00000
    483       8.2799      0.00000
    484       8.3089      0.00000
    485       8.3607      0.00000
    486       8.3828      0.00000
    487       8.4444      0.00000
    488       8.4529      0.00000
    489       8.4622      0.00000
    490       8.5242      0.00000
    491       8.5848      0.00000
    492       8.5944      0.00000
    493       8.6152      0.00000
    494       8.6570      0.00000
    495       8.6941      0.00000
    496       8.7505      0.00000
    497       8.7567      0.00000
    498       8.7750      0.00000
    499       8.7992      0.00000
    500       8.8283      0.00000
    501       8.8455      0.00000
    502       8.8881      0.00000
    503       8.9145      0.00000
    504       8.9321      0.00000
    505       8.9482      0.00000
    506       8.9690      0.00000
    507       8.9821      0.00000
    508       9.0206      0.00000
    509       9.0654      0.00000
    510       9.1320      0.00000
    511       9.1691      0.00000
    512       9.1966      0.00000
    513       9.2397      0.00000
    514       9.2666      0.00000
    515       9.2933      0.00000
    516       9.3137      0.00000
    517       9.3202      0.00000
    518       9.3892      0.00000
    519       9.3946      0.00000
    520       9.4711      0.00000
 Fermi energy:         1.7377268143

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1657      1.00000
      2    -140.1346      1.00000
      3    -139.8629      1.00000
      4    -139.7129      1.00000
      5    -138.3733      1.00000
      6    -137.8640      1.00000
      7    -137.6503      1.00000
      8    -137.5942      1.00000
      9    -113.3620      1.00000
     10    -106.8469      1.00000
     11    -106.8362      1.00000
     12    -106.8248      1.00000
     13    -106.7118      1.00000
     14    -106.7089      1.00000
     15    -106.6365      1.00000
     16    -106.4916      1.00000
     17    -106.4491      1.00000
     18    -106.3313      1.00000
     19    -106.2172      1.00000
     20    -106.1727      1.00000
     21    -106.1584      1.00000
     22    -105.6093      1.00000
     23    -105.5631      1.00000
     24     -94.4180      1.00000
     25     -94.3977      1.00000
     26     -94.3842      1.00000
     27     -94.3706      1.00000
     28     -94.3351      1.00000
     29     -94.3028      1.00000
     30     -94.1047      1.00000
     31     -94.0931      1.00000
     32     -94.0473      1.00000
     33     -93.9510      1.00000
     34     -93.9405      1.00000
     35     -93.8957      1.00000
     36     -92.6131      1.00000
     37     -92.5888      1.00000
     38     -92.5659      1.00000
     39     -92.1138      1.00000
     40     -92.0673      1.00000
     41     -92.0557      1.00000
     42     -91.9110      1.00000
     43     -91.8516      1.00000
     44     -91.8484      1.00000
     45     -91.8381      1.00000
     46     -91.7907      1.00000
     47     -91.7804      1.00000
     48     -69.2967      1.00000
     49     -69.2630      1.00000
     50     -69.2108      1.00000
     51     -66.5873      1.00000
     52     -66.5833      1.00000
     53     -66.5744      1.00000
     54     -66.5657      1.00000
     55     -66.5656      1.00000
     56     -66.5634      1.00000
     57     -66.5518      1.00000
     58     -66.5461      1.00000
     59     -66.5439      1.00000
     60     -66.4526      1.00000
     61     -66.4521      1.00000
     62     -66.4460      1.00000
     63     -66.4402      1.00000
     64     -66.4252      1.00000
     65     -66.4200      1.00000
     66     -66.3915      1.00000
     67     -66.3645      1.00000
     68     -66.3390      1.00000
     69     -66.2461      1.00000
     70     -66.2230      1.00000
     71     -66.2024      1.00000
     72     -66.1909      1.00000
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     85     -65.8672      1.00000
     86     -65.8539      1.00000
     87     -65.3803      1.00000
     88     -65.3366      1.00000
     89     -65.3320      1.00000
     90     -65.2962      1.00000
     91     -65.2923      1.00000
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    190      -9.9809      1.00000
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    192      -9.8523      1.00000
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    194      -9.7350      1.00000
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    224      -8.2201      1.00000
    225      -7.9540      1.00000
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    227      -7.6117      1.00000
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    230      -7.3700      1.00000
    231      -7.3503      1.00000
    232      -7.3120      1.00000
    233      -7.1545      1.00000
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    236      -7.0276      1.00000
    237      -6.9934      1.00000
    238      -6.9463      1.00000
    239      -6.8305      1.00000
    240      -6.7982      1.00000
    241      -6.7368      1.00000
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    245      -6.6052      1.00000
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    248      -6.5141      1.00000
    249      -6.5129      1.00000
    250      -6.4781      1.00000
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    252      -6.4469      1.00000
    253      -6.4082      1.00000
    254      -6.3816      1.00000
    255      -6.3663      1.00000
    256      -6.3584      1.00000
    257      -6.3398      1.00000
    258      -6.3009      1.00000
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    262      -6.1551      1.00000
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    283      -5.4274      1.00000
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    292      -5.2405      1.00000
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    296      -5.1460      1.00000
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    300      -5.0883      1.00000
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    306      -4.9914      1.00000
    307      -4.9553      1.00000
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    309      -4.9171      1.00000
    310      -4.8561      1.00000
    311      -4.8472      1.00000
    312      -4.7775      1.00000
    313      -4.7640      1.00000
    314      -4.6933      1.00000
    315      -4.6356      1.00000
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    336      -4.0344      1.00000
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    338      -4.0147      1.00000
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    340      -3.9859      1.00000
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    368      -3.2446      1.00000
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    370      -3.1740      1.00000
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    372      -2.9175      1.00000
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    380      -2.1120      1.00000
    381       0.1142      1.00000
    382       0.1611      1.00000
    383       0.1740      1.00000
    384       0.2367      1.00000
    385       0.4343      1.00000
    386       2.5760      0.00000
    387       3.4504      0.00000
    388       4.0793      0.00000
    389       4.1659      0.00000
    390       4.5708      0.00000
    391       4.6671      0.00000
    392       4.7313      0.00000
    393       4.7771      0.00000
    394       4.9063      0.00000
    395       5.1165      0.00000
    396       5.1948      0.00000
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    398       5.3050      0.00000
    399       5.3702      0.00000
    400       5.3962      0.00000
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    403       5.5907      0.00000
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    408       6.0377      0.00000
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    418       6.5060      0.00000
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    420       6.5763      0.00000
    421       6.6083      0.00000
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    423       6.6917      0.00000
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    429       6.8675      0.00000
    430       6.8979      0.00000
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    432       6.9250      0.00000
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    484       8.3147      0.00000
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    486       8.3903      0.00000
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    488       8.4617      0.00000
    489       8.4832      0.00000
    490       8.5382      0.00000
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    512       9.2104      0.00000
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    518       9.4032      0.00000
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    520       9.4823      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.941  15.967 -16.246  -0.009   0.011   0.007  -0.008   0.009
 15.967   3.731  -6.565   0.009  -0.001  -0.005   0.010  -0.000
-16.246  -6.565  15.482  -0.012   0.002   0.006  -0.004   0.002
 -0.009   0.009  -0.012 -72.905  -0.003   0.004 -63.567  -0.002
  0.011  -0.001   0.002  -0.003 -72.958  -0.009  -0.002 -63.614
  0.007  -0.005   0.006   0.004  -0.009 -72.915   0.003  -0.008
 -0.008   0.010  -0.004 -63.567  -0.002   0.003 -55.480  -0.002
  0.009  -0.000   0.002  -0.002 -63.614  -0.008  -0.002 -55.520
  0.006  -0.004   0.005   0.003  -0.008 -63.577   0.002  -0.006
 -0.041  -0.017   0.055   8.766  -0.001   0.004   5.160  -0.001
 -0.000  -0.004   0.012  -0.001   8.751  -0.006  -0.001   5.160
  0.015   0.006  -0.008   0.004  -0.006   8.769   0.010  -0.005
  0.001  -0.003  -0.038   0.008   0.001  -0.014   0.003   0.001
 -0.003   0.000   0.002   0.005  -0.017   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.008   0.008  -0.003   0.004   0.007
 -0.010   0.002  -0.004   0.001   0.008   0.006   0.001   0.008
 -0.007  -0.002  -0.019   0.016   0.000   0.006   0.012   0.000
 -0.027  -0.008   0.076  -0.025  -0.001   0.025  -0.019  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.002   0.014
  0.011  -0.009   0.050  -0.021  -0.005   0.011  -0.018  -0.004
  0.009  -0.002   0.001  -0.001  -0.003  -0.003  -0.001  -0.004
 -0.009  -0.005   0.040  -0.024  -0.000   0.003  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.037   0.002
 -0.003  -0.002   0.001  -0.001  -0.013   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.008   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.018   0.018  -0.008   0.034   0.000  -0.006   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.006  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002   0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.004  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.003   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.908  15.926 -16.243   0.011   0.011  -0.006   0.011   0.010
 15.926   3.753  -6.501  -0.002  -0.001   0.003  -0.003  -0.000
-16.243  -6.501  15.866   0.039   0.004  -0.022   0.023   0.004
  0.011  -0.002   0.039 -72.816  -0.002   0.016 -63.486  -0.001
  0.011  -0.001   0.004  -0.002 -72.834  -0.004  -0.001 -63.520
 -0.006   0.003  -0.022   0.016  -0.004 -72.812   0.004  -0.004
  0.011  -0.003   0.023 -63.486  -0.001   0.004 -55.404  -0.000
  0.010  -0.000   0.004  -0.001 -63.520  -0.004  -0.000 -55.445
 -0.006   0.004  -0.011   0.004  -0.004 -63.494  -0.004  -0.003
  0.020   0.003  -0.050   8.702  -0.008   0.101   5.095  -0.008
  0.002  -0.003   0.008  -0.008   8.858   0.003  -0.008   5.270
 -0.020  -0.006   0.039   0.101   0.003   8.810   0.111   0.004
  0.010  -0.052   0.060  -0.014  -0.001  -0.004  -0.011  -0.001
 -0.001   0.004  -0.005   0.007  -0.021  -0.001   0.006  -0.022
 -0.017  -0.032   0.039  -0.007   0.006   0.006  -0.005   0.006
 -0.004  -0.002   0.004  -0.001   0.010   0.007  -0.001   0.011
 -0.002  -0.028   0.034   0.005  -0.000   0.013   0.007  -0.000
 -0.087   0.027   0.117   0.013   0.001   0.001   0.010   0.001
  0.006  -0.002  -0.007  -0.006   0.008   0.001  -0.004   0.005
 -0.036   0.015   0.073   0.005  -0.002  -0.005   0.004  -0.002
  0.001   0.001   0.002   0.001   0.000  -0.004   0.001   0.002
 -0.041   0.014   0.061   0.002   0.001  -0.004   0.002   0.001
  0.155   0.065  -0.032  -0.032  -0.002   0.032  -0.031  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.024
  0.081   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.080   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.112   0.031   0.020  -0.120  -0.034  -0.022   0.005   0.001  -0.001   0.238  -0.014   0.165   0.007
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.681   0.017  -0.375  -0.742  -0.018   0.401   0.021   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.031  -0.000   0.017   2.033  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.020   0.002  -0.375  -0.007   2.262   0.401   0.008  -0.295  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.020
 -0.001  -0.120   0.003  -0.742  -0.018   0.401   0.812   0.019  -0.428  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.030  -0.072
  0.001  -0.022  -0.002   0.401   0.008  -0.295  -0.428  -0.009   0.335   0.011   0.000  -0.009  -0.078   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.021   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.238  -0.000  -0.079   0.005   0.072   0.086  -0.006  -0.078  -0.003   0.000   0.002   1.936   0.007  -0.049  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.030  -0.041  -0.002   0.001   0.001  -0.049   0.007   1.963  -0.006
 -0.000   0.007   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.137  -0.000  -0.038   0.009   0.061   0.041  -0.010  -0.066  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.057  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.005   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.034   0.001  -0.021  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.004  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.030   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.005  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.001  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.035  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.426   0.014  -0.205  -0.464  -0.015   0.224   0.013   0.000  -0.006  -0.216   0.016  -0.146  -0.015
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.426  -0.001   0.247   0.011  -0.113  -0.276  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.014   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.205   0.000  -0.113  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.276  -0.012   0.130   0.308   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.102   0.009
  0.000  -0.015   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.001   0.224  -0.001   0.130   0.006  -0.071  -0.148  -0.007   0.077   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.005
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
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 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.102   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.015   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.005  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.103  -0.004  -0.006   0.113   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
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  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -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  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0047: real time      0.0048
    FORNL :  cpu time      0.2617: real time      0.2623
    STRESS:  cpu time      3.0166: real time      3.0237
    FORCOR:  cpu time      0.4465: real time      0.4476
    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   963.46948   963.46948   963.46948
  Ewald    -951.93018  -733.04806 -1916.19818   898.85230   373.73717   444.08016
  Hartree 22224.70765 22346.83279 21281.61004   891.86145   354.44339   383.95095
  E(xc)   -4580.97713 -4581.05888 -4580.36941     0.29546    -0.18186     0.26370
  Local  -36630.25671-36966.59299-34728.30068 -1799.73954  -723.65353  -826.35561
  n-local   426.03892   429.06750   417.99895    -1.58532     9.29126     2.35597
  augment  3761.25271  3759.50742  3762.66649     2.50193    -0.60362     0.34773
  Kinetic 14787.84589 14782.21566 14799.39628     7.81802   -12.95381    -4.65283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15062     0.39291     0.27297     0.00429     0.07899    -0.00994
  in kB       0.10157     0.26497     0.18408     0.00289     0.05327    -0.00670
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.83
      direct lattice vectors                 reciprocal lattice vectors
    13.717137318  0.082477291  0.028483786     0.072650374  0.041883090 -0.000335626
    -6.792403942 11.782314940  0.027035096    -0.000507875  0.084580938 -0.000330686
     0.034538426  0.057482888 14.649614350    -0.000140320 -0.000237525  0.068262445

  length of vectors
    13.717414845 13.600015719 14.649767841     0.083859303  0.084583109  0.068263003


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.789E+03 -.514E+03   0.115E+04 -.796E+03 0.513E+03   -.161E+01 0.667E+01 0.834E+00
   -.461E+02 0.198E+03 -.285E+03   0.480E+02 -.193E+03 0.287E+03   -.194E+01 -.498E+01 -.143E+01
   -.258E+03 0.181E+03 -.996E+02   0.263E+03 -.173E+03 0.102E+03   -.513E+01 -.846E+01 -.217E+01
   0.251E+03 -.154E+03 0.158E+03   -.256E+03 0.146E+03 -.160E+03   0.538E+01 0.823E+01 0.202E+01
   0.201E+03 -.148E+03 0.239E+03   -.205E+03 0.142E+03 -.239E+03   0.359E+01 0.523E+01 -.108E+00
   0.228E+03 -.163E+03 0.239E+03   -.231E+03 0.156E+03 -.237E+03   0.310E+01 0.751E+01 -.170E+01
   0.299E+03 -.949E+02 0.280E+03   -.302E+03 0.888E+02 -.278E+03   0.329E+01 0.617E+01 -.241E+01
   -.115E+03 -.115E+03 -.423E+03   0.117E+03 0.121E+03 0.424E+03   -.173E+01 -.609E+01 -.684E+00
   -.277E+03 0.159E+03 -.175E+03   0.280E+03 -.152E+03 0.173E+03   -.302E+01 -.757E+01 0.140E+01
   -.189E+03 -.117E+03 0.813E+02   0.189E+03 0.115E+03 -.806E+02   0.442E+00 0.171E+01 -.794E+00
   0.284E+03 -.428E+02 0.107E+03   -.284E+03 0.426E+02 -.107E+03   -.152E-01 0.229E+00 -.429E+00
   -.615E+02 0.130E+03 0.666E+02   0.587E+02 -.132E+03 -.691E+02   0.278E+01 0.226E+01 0.247E+01
   -.292E+03 0.391E+02 -.153E+03   0.292E+03 -.387E+02 0.152E+03   0.385E+00 -.417E+00 0.730E+00
   0.706E+02 -.190E+03 -.151E+03   -.664E+02 0.193E+03 0.154E+03   -.426E+01 -.343E+01 -.311E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.898E+00 -.147E+01 0.112E+01
   -.522E+02 0.284E+03 0.185E+03   0.460E+02 -.282E+03 -.189E+03   0.623E+01 -.189E+01 0.352E+01
   -.514E+02 -.365E+03 0.393E+03   0.536E+02 0.361E+03 -.389E+03   -.215E+01 0.437E+01 -.397E+01
   -.255E+03 -.144E+03 0.276E+03   0.257E+03 0.143E+03 -.269E+03   -.209E+01 0.623E+00 -.765E+01
   0.338E+01 0.356E+03 0.247E+03   -.517E+01 -.348E+03 -.249E+03   0.178E+01 -.852E+01 0.139E+01
   0.356E+01 -.361E+03 -.267E+03   -.224E+01 0.354E+03 0.268E+03   -.133E+01 0.680E+01 -.445E+00
   0.206E+03 0.140E+03 -.288E+03   -.209E+03 -.140E+03 0.281E+03   0.266E+01 -.612E+00 0.761E+01
   0.839E+01 -.308E+03 -.986E+02   -.204E+01 0.305E+03 0.102E+03   -.638E+01 0.291E+01 -.340E+01
   0.278E+03 0.236E+03 -.107E+03   -.281E+03 -.233E+03 0.987E+02   0.385E+01 -.271E+01 0.862E+01
   -.133E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.841E+02   -.220E+00 -.491E+00 -.377E+00
   -.148E+02 -.122E+03 -.128E+03   0.148E+02 0.120E+03 0.132E+03   0.157E-01 0.164E+01 -.464E+01
   0.151E+03 0.396E+02 -.113E+03   -.154E+03 -.399E+02 0.110E+03   0.349E+01 0.313E+00 0.262E+01
   0.137E+03 0.493E+02 -.459E+02   -.139E+03 -.474E+02 0.420E+02   0.239E+01 -.199E+01 0.410E+01
   0.109E+03 -.112E+02 -.611E+02   -.107E+03 0.130E+02 0.586E+02   -.172E+01 -.180E+01 0.259E+01
   -.158E+02 -.162E+03 -.952E+01   0.171E+02 0.161E+03 0.129E+02   -.138E+01 0.139E+01 -.356E+01
   -.966E+02 0.728E+02 -.827E+02   0.961E+02 -.724E+02 0.824E+02   0.500E+00 -.395E+00 0.329E+00
   0.798E+02 0.151E+03 0.140E+03   -.812E+02 -.150E+03 -.145E+03   0.151E+01 -.496E+00 0.470E+01
   -.128E+03 -.389E+02 0.785E+02   0.131E+03 0.378E+02 -.746E+02   -.214E+01 0.117E+01 -.410E+01
   0.102E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.297E+00 -.168E+01 0.458E+01
   0.346E+01 0.927E+02 0.557E+02   -.341E+01 -.932E+02 -.561E+02   -.676E-01 0.570E+00 0.432E+00
   -.152E+03 -.397E+02 0.108E+03   0.156E+03 0.401E+02 -.105E+03   -.357E+01 -.315E+00 -.259E+01
   0.985E+02 -.769E+02 0.620E+02   -.978E+02 0.766E+02 -.617E+02   -.699E+00 0.275E+00 -.318E+00
   -.920E+02 0.201E+02 0.398E+02   0.903E+02 -.221E+02 -.367E+02   0.181E+01 0.202E+01 -.318E+01
   -.163E+03 0.162E+02 -.226E+03   0.167E+03 -.413E+02 0.240E+03   -.402E+01 0.251E+02 -.145E+02
   -.134E+03 0.227E+01 -.297E+03   0.134E+03 -.309E+02 0.312E+03   -.713E+00 0.288E+02 -.154E+02
   0.210E+03 -.131E+03 -.356E+03   -.202E+03 0.142E+03 0.382E+03   -.773E+01 -.114E+02 -.261E+02
   -.244E+03 -.228E+02 0.254E+03   0.265E+03 0.239E+02 -.261E+03   -.211E+02 -.116E+01 0.756E+01
   0.261E+03 -.442E+02 0.306E+03   -.269E+03 0.729E+02 -.317E+03   0.843E+01 -.288E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.135E+03 0.252E+03   -.995E+01 -.154E+02 -.211E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.273E+02 0.979E+01 0.962E+00
   0.455E+02 -.202E+03 -.264E+03   -.249E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.200E+02 0.208E+03   -.155E+03 0.445E+02 -.223E+03   0.262E+01 -.245E+02 0.157E+02
   0.126E+03 -.283E+01 0.298E+03   -.127E+03 0.318E+02 -.314E+03   0.968E+00 -.290E+02 0.162E+02
   -.144E+03 0.276E+02 -.598E+02   0.149E+03 -.572E+02 0.649E+02   -.578E+01 0.297E+02 -.511E+01
   -.218E+03 0.209E+02 0.184E+03   0.238E+03 -.177E+02 -.185E+03   -.199E+02 -.319E+01 0.952E+00
   0.231E+03 -.774E+02 -.149E+03   -.250E+03 0.766E+02 0.146E+03   0.190E+02 0.876E+00 0.318E+01
   -.149E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.104E+02 0.162E+02 0.205E+02
   0.214E+03 0.250E+02 -.211E+03   -.235E+03 -.259E+02 0.219E+03   0.212E+02 0.972E+00 -.792E+01
   -.316E+02 0.209E+03 0.252E+03   0.105E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.767E+02 0.134E+03 -.131E+03   -.104E+03 -.124E+03 0.132E+03   0.271E+02 -.102E+02 -.299E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.157E+03 -.365E+03   0.708E+01 0.130E+02 0.258E+02
   -.189E+03 -.278E+03 0.800E+02   0.182E+03 0.308E+03 -.721E+02   0.753E+01 -.297E+02 -.797E+01
   -.172E+03 -.296E+03 0.277E+02   0.164E+03 0.329E+03 -.218E+02   0.775E+01 -.332E+02 -.584E+01
   0.403E+03 -.558E+02 -.319E+02   -.430E+03 0.418E+02 0.454E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.819E+02 -.365E+03 0.237E+03   0.668E+02 0.392E+03 -.237E+03   0.152E+02 -.272E+02 -.293E-01
   0.389E+03 -.182E+03 0.244E+02   -.416E+03 0.181E+03 -.920E+01   0.273E+02 0.471E+00 -.152E+02
   -.180E+03 0.140E+03 -.244E+03   0.190E+03 -.149E+03 0.255E+03   -.995E+01 0.850E+01 -.112E+02
   0.408E+03 -.185E+03 0.771E+02   -.440E+03 0.181E+03 -.687E+02   0.320E+02 0.461E+01 -.844E+01
   -.642E+02 0.288E+03 0.314E+02   0.849E+02 -.292E+03 -.161E+02   -.207E+02 0.472E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.202E+03 0.334E+03 -.184E+03   0.118E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.889E+02   0.378E+03 -.243E+03 0.774E+02   -.315E+02 -.151E+01 0.115E+02
   0.169E+03 -.242E+03 0.191E+03   -.176E+03 0.253E+03 -.205E+03   0.691E+01 -.107E+02 0.140E+02
   0.664E+02 -.283E+03 -.572E+02   -.871E+02 0.288E+03 0.428E+02   0.207E+02 -.417E+01 0.145E+02
   -.410E+03 0.523E+02 0.114E+02   0.437E+03 -.379E+02 -.242E+02   -.274E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.207E+02   0.412E+03 -.205E+03 -.376E+02   -.270E+02 -.416E-03 0.170E+02
   0.182E+03 0.342E+03 -.460E+02   -.166E+03 -.369E+03 0.457E+02   -.163E+02 0.276E+02 0.296E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.782E+01 0.312E+02 0.593E+01
   0.160E+03 0.307E+03 -.515E+02   -.152E+03 -.340E+03 0.469E+02   -.855E+01 0.325E+02 0.464E+01
   0.700E+02 -.141E+03 -.332E+03   -.481E+02 0.147E+03 0.355E+03   -.219E+02 -.615E+01 -.239E+02
   0.517E+02 -.222E+03 -.366E+03   -.287E+02 0.233E+03 0.387E+03   -.231E+02 -.108E+02 -.211E+02
   0.846E+02 0.101E+03 -.336E+03   -.952E+02 -.799E+02 0.353E+03   0.106E+02 -.215E+02 -.180E+02
   -.202E+02 0.278E+03 0.360E+03   -.332E+01 -.294E+03 -.384E+03   0.235E+02 0.162E+02 0.245E+02
   -.109E+03 -.173E+03 0.268E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.203E+02 0.107E+02
   0.127E+03 0.162E+03 -.217E+03   -.143E+03 -.140E+03 0.230E+03   0.155E+02 -.222E+02 -.137E+02
   -.879E+02 0.106E+03 0.292E+03   0.670E+02 -.112E+03 -.317E+03   0.210E+02 0.596E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.222E+03   0.203E+02 -.146E+02 -.108E+02
   -.122E+03 -.102E+03 0.187E+03   0.142E+03 0.871E+02 -.198E+03   -.197E+02 0.152E+02 0.106E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.886E+02 -.347E+03   -.122E+02 0.206E+02 0.187E+02
   -.408E+01 -.292E+03 -.245E+03   0.267E+02 0.306E+03 0.271E+03   -.226E+02 -.136E+02 -.260E+02
   -.513E+02 0.247E+03 0.349E+03   0.282E+02 -.259E+03 -.369E+03   0.232E+02 0.124E+02 0.208E+02
   0.220E+03 -.895E+02 0.400E+03   -.232E+03 0.866E+02 -.421E+03   0.119E+02 0.283E+01 0.216E+02
   -.652E+02 0.370E+02 -.493E+03   0.728E+02 -.351E+02 0.513E+03   -.760E+01 -.195E+01 -.207E+02
   0.209E+03 -.781E+02 0.345E+03   -.220E+03 0.762E+02 -.360E+03   0.106E+02 0.187E+01 0.150E+02
   0.188E+03 -.249E+02 0.280E+03   -.184E+03 0.455E+02 -.302E+03   -.381E+01 -.206E+02 0.224E+02
   -.184E+03 0.172E+02 -.300E+03   0.179E+03 -.369E+02 0.323E+03   0.443E+01 0.198E+02 -.226E+02
   -.235E+03 0.990E+02 -.377E+03   0.247E+03 -.963E+02 0.399E+03   -.119E+02 -.267E+01 -.223E+02
   0.135E+03 -.245E+03 -.982E+02   -.140E+03 0.258E+03 0.780E+02   0.438E+01 -.135E+02 0.203E+02
   0.136E+03 -.286E+03 -.211E+03   -.142E+03 0.303E+03 0.203E+03   0.572E+01 -.169E+02 0.754E+01
   0.147E+03 0.282E+03 -.706E+02   -.147E+03 -.298E+03 0.445E+02   -.105E-01 0.164E+02 0.261E+02
   -.306E+03 -.233E+03 0.596E+02   0.323E+03 0.233E+03 -.668E+02   -.176E+02 -.637E-01 0.720E+01
   0.171E+03 0.362E+03 0.153E+02   -.175E+03 -.388E+03 -.390E+02   0.447E+01 0.258E+02 0.237E+02
   0.979E+02 0.275E+03 -.506E+02   -.975E+02 -.298E+03 0.281E+02   -.438E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.404E+03 -.877E+02 0.833E+02   -.255E+02 0.824E+01 0.183E+02
   -.427E+03 0.507E+02 0.124E+03   0.444E+03 -.548E+02 -.130E+03   -.173E+02 0.412E+01 0.675E+01
   0.812E+02 -.374E+03 -.141E+03   -.789E+02 0.397E+03 0.133E+03   -.229E+01 -.240E+02 0.793E+01
   0.405E+03 -.593E+02 -.109E+03   -.423E+03 0.635E+02 0.116E+03   0.181E+02 -.422E+01 -.721E+01
   0.224E+02 0.341E+03 0.189E+03   -.227E+02 -.358E+03 -.181E+03   0.300E+00 0.173E+02 -.764E+01
   0.543E+03 -.645E+01 -.405E+02   -.569E+03 0.887E+01 0.474E+02   0.257E+02 -.243E+01 -.688E+01
   0.377E+03 -.702E+02 0.721E+02   -.402E+03 0.775E+02 -.536E+02   0.251E+02 -.729E+01 -.186E+02
   -.136E+03 0.231E+03 0.664E+02   0.138E+03 -.244E+03 -.459E+02   -.291E+01 0.124E+02 -.206E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.603E+01 0.157E+02 -.776E+01
   -.164E+03 -.370E+03 -.280E+01   0.168E+03 0.397E+03 0.264E+02   -.413E+01 -.272E+02 -.236E+02
   -.858E+02 -.281E+03 -.152E+01   0.856E+02 0.306E+03 0.244E+02   0.169E+00 -.242E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   0.524E-02 -.155E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.949E+01 0.255E+00 -.422E+01   0.256E-12 0.284E-12 0.639E-12   0.925E+01 -.224E-01 0.469E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86637      5.85102      9.74717         0.102481      0.030966     -0.025153
      1.55239      5.21037     11.33371        -0.014069      0.002892      0.001346
      8.40130      1.30871      6.44335         0.000290      0.004667      0.004045
     -1.48028     10.64063      8.25401        -0.014427      0.009876      0.032390
      5.40333      6.71218      3.31549         0.007364      0.013570      0.017261
     -3.00411      7.97426      8.14444         0.004431     -0.006052     -0.018459
      3.74711      4.04975      3.36394        -0.031650      0.040289      0.019145
      3.17756      7.83480     11.28037        -0.000066     -0.007521     -0.003578
      9.91091      3.96921      6.58184        -0.000806     -0.007352      0.010715
     -3.63164     11.81572     13.14113         0.001532      0.006077     -0.020686
     -1.51139      2.73565     13.06278         0.005156      0.001179     -0.001772
      5.39324      9.15803     13.16889        -0.005436     -0.005428      0.011158
      8.45951      9.18641      1.63087        -0.007067      0.003225      0.007752
      1.57307      2.77004      1.45092        -0.002379      0.004504     -0.004568
     10.59131      0.09775      1.55053         0.006290     -0.004276      0.003713
     -1.50839      5.24260      8.19882         0.007733     -0.020792      0.012063
      3.11981      7.82463      8.21023         0.007851     -0.020618     -0.015239
      9.97089      3.92200      3.41889         0.005121     -0.000940     -0.005808
      5.29239      1.31721      3.41048        -0.010084      0.026900      0.018734
      1.66521     10.61427     11.25020        -0.009107     -0.020090      0.013004
     -3.02234      7.99923     11.29331         0.003564      0.009774      0.011264
      8.41467      6.69907      6.51211        -0.029574      0.008930     -0.009951
      3.74567      4.08233      6.36766        -0.011770     -0.001598      0.018511
     -1.49285      2.67720      1.61031         0.001880     -0.021116     -0.006421
     -1.41496     10.69661     11.38056         0.005826      0.014314      0.014714
     -1.46208      5.26645     11.40548         0.010849     -0.037746     -0.010854
      5.34167      1.30584      6.49124        -0.036425      0.050415      0.022646
      5.40051      9.13778      1.63243        -0.007187      0.005706      0.002575
      5.38214      6.78041      6.37815         0.013628     -0.018750      0.003796
     -3.68146     11.77122      1.54451        -0.016478     -0.016422     -0.006345
      1.51030      5.18341      8.20868         0.027616     -0.015503     -0.006385
      1.58123     10.64867      8.19754        -0.003905      0.007497      0.002858
      8.37044      1.23436      3.31091         0.036692     -0.012750     -0.011618
      8.45733      9.23018     13.07697        -0.010696      0.013843      0.002397
      8.41614      6.64928      3.29060        -0.016689      0.017684      0.026807
     10.63613      0.14649     13.13623         0.005112      0.010578      0.008671
      1.53936      2.76506     12.99073        -0.014137      0.008766      0.006293
     11.76184      1.32213      1.92673        -0.010354     -0.024776      0.000048
     -1.88025      9.29346     11.69040         0.006705      0.000675     -0.002763
      0.03172      5.43909     11.88157         0.025780     -0.014649      0.012933
     -1.81592      6.91146      7.96797         0.016239     -0.023769     -0.002474
      1.84357      6.65416      7.97661        -0.007468      0.015098     -0.010006
      6.83441      1.56086      6.85682         0.001402     -0.000555      0.007784
      4.92579     10.85218     13.16049         0.024318     -0.003895      0.003587
      6.80068      9.47618      2.12580        -0.002320      0.007085     -0.002612
     -4.77022     10.56986     12.73608        -0.010705      0.031219      0.002081
      8.82434      2.63865      2.98750        -0.004162      0.009131     -0.004121
      4.99758      5.31369      6.46899        -0.009534     -0.019031      0.004732
      4.94663      2.97274      3.37941         0.001901      0.027227      0.009045
      2.04067      8.95964     11.16197        -0.005174      0.003771     -0.004710
      0.09138     10.36956      7.84205        -0.029342     -0.013536     -0.015901
      8.72815      5.03475      6.75900        -0.014184      0.001913     -0.008438
      0.12968      2.41981     12.52603        -0.000618      0.001426      0.007745
      2.03907      1.07485      1.48479        -0.008313     -0.013492     -0.000420
      6.92874      6.44776      2.79819        -0.028328     -0.003394     -0.003157
     11.34666      3.75852      2.36851        -0.008600      0.012193      0.009656
     -2.27370     11.74615     12.05329         0.007142      0.008327      0.000710
     -2.07233      4.14601     12.23011        -0.002214     -0.008321      0.000180
     11.14341      4.19676      7.55300        -0.002690     -0.005820      0.005772
      4.32096      7.69775      6.96755         0.003845      0.011597     -0.012811
      4.84116      0.25095      7.50906         0.011565     -0.007080     -0.006641
      4.31968      8.16935     12.32197         0.014491      0.010057      0.002397
      4.81284      8.00616      2.51944        -0.001484     -0.007896      0.005887
      4.25095      0.33009      2.45796        -0.013476     -0.002320     -0.001997
     -4.23865      7.74485      7.17037        -0.017719     -0.008480     -0.021088
      2.12376      3.86226     12.05028        -0.020872      0.002628      0.003897
      2.67366      3.78239      2.22391        -0.002044     -0.008926     -0.009992
      2.70052     11.57248     12.23032        -0.007618     -0.014300     -0.021265
      9.01498      7.78446      2.47656         0.007388      0.002929      0.001229
      2.07830     11.67961      7.15989         0.025014      0.003202     -0.015478
      2.55663      4.26044      7.62347         0.021976     -0.015290     -0.032382
     -4.37844      8.11889     12.36783        -0.006869     -0.028652     -0.005907
      9.25395      0.18745      2.66086         0.019357     -0.017282     -0.009670
     -0.05375      2.83222      2.07102         0.013897      0.003620      0.003570
      0.02885     10.89389     11.78085        -0.010631      0.008169     -0.009190
     -2.16094      6.55674     11.74031        -0.023980      0.016606      0.008742
      0.14063      4.85996      7.67880        -0.000525      0.003922      0.001271
      2.37521      9.39576      7.99014         0.013332      0.000380     -0.016657
      4.56359      2.55974      6.72710        -0.009880      0.008796     -0.004097
      7.02833      9.08671     12.57815        -0.006015     -0.005300     -0.006235
      4.47757     10.31518      1.82522        -0.000336      0.003835     -0.011483
      2.45494      1.57884     12.82866         0.003872     -0.020870      0.011081
      9.14572      5.37759      2.94755         0.009939     -0.011086      0.003281
      6.73571      7.05158      6.97942         0.010756      0.004080     -0.010677
      6.93575      0.99709      2.90550        -0.000778     -0.007331     -0.018989
     -2.36892      9.46415      7.74194         0.005516      0.013835     -0.016188
      2.44497      6.44419     11.74503        -0.007837     -0.019285      0.001808
      4.45764      5.49719      3.02737         0.010223      0.010530     -0.002916
     11.23508      1.45933     12.65024         0.009143      0.011143     -0.015707
     -4.30188     10.47044      2.04027        -0.017586     -0.000811      0.015248
      9.28436      2.47623      6.98165         0.004516     -0.004093      0.015510
     -1.59566      2.95029      0.11001         0.001930     -0.008285     -0.011747
     -1.53655     10.96334      9.83892         0.010259      0.002058      0.003343
     -1.45329      4.92107      9.94425        -0.008937     -0.017856     -0.012314
      3.80629      7.58939      9.78471         0.017752      0.014414     -0.006707
      5.24085      0.73576      5.09761         0.002731     -0.029757     -0.001354
      5.41120      8.62640      0.20947         0.001931     -0.003772     -0.001000
     -3.11442     11.57866      0.13019        -0.001570     -0.006847     -0.015623
     10.37659      3.83618      5.05116         0.007759     -0.006135     -0.006188
      5.44433      7.18335      4.86515         0.001289      0.008747     -0.007466
     -3.47238      8.10124      9.67254        -0.027841      0.003378      0.014386
      1.51318      4.90062      9.74887        -0.009755      0.005838     -0.000033
      3.05903      4.12985      4.81464         0.013537     -0.000274      0.035732
     10.07676      0.31648     14.55573         0.004109      0.004110      0.037256
      8.52451      8.98521     14.58228        -0.009504      0.004324      0.003167
      8.48309      0.99720      4.85746         0.011517     -0.003537      0.009116
      1.68668     11.24149      9.58034         0.012941      0.023622      0.013682
      1.53534      3.30553     14.40285        -0.017704      0.007346     -0.009304
      8.39439      6.98732      4.75420         0.001435      0.004779     -0.004191
 -----------------------------------------------------------------------------------
    total drift:                               -0.235674      0.233055      0.467159


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97146753 eV

  energy  without entropy=    -1008.97146753  energy(sigma->0) =    -1008.97146753
 
 d Force = 0.2621485E-02[-0.333E-03, 0.558E-02]  d Energy = 0.3106118E-02-0.485E-03
 d Force =-0.2406125E+01[-0.243E+01,-0.239E+01]  d Ewald  =-0.2441526E+01 0.354E-01


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


    POTLOK:  cpu time      2.3004: real time      2.3059


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


 stress matrix after NEB project (eV)
      0.15062      0.00663     -0.00994
      0.00429      0.39291      0.07670
     -0.00981      0.07899      0.27297
  FORCES: max atom, RMS     0.109973    0.025196
  FORCE total and by dimension    0.263052    0.102481
  Stress total and by dimension    0.513769    0.392912


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


    WAVPRE:  cpu time      0.0208: real time      0.0211
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45314.40 KBytes
  max/ min on nodes  :       1552.11        992.08

    ORTHCH:  cpu time      0.1630: real time      0.1634
    POTLOK:  cpu time      2.3267: real time      2.3322
    EDDIAG:  cpu time      0.5018: real time      0.5030
     LOOP+:  cpu time    101.8890: real time    102.1445


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




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


    TRIAL :  cpu time      3.1922: real time      3.1997
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1999: real time      3.2075

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) : 0.4851026E-06  (-0.1205350E-03)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3423267 magnetization       0.0573359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47134250
  Ewald energy   TEWEN  =     -3600.97555850
  -Hartree energ DENC   =    -65853.08747266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51705198
  PAW double counting   =     84574.77642925   -92009.13557333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.81453689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97147603 eV

  energy without entropy =    -1008.97147603  energy(sigma->0) =    -1008.97147603


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




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


    TRIAL :  cpu time      2.4545: real time      2.4603
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4555: real time      2.4616

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.4007670E-05  (-0.4008452E-05)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3423267 magnetization       0.0573359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47134250
  Ewald energy   TEWEN  =     -3600.97555850
  -Hartree energ DENC   =    -65853.08747266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51705198
  PAW double counting   =     84574.77642925   -92009.13557333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.81454089
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97148004 eV

  energy without entropy =    -1008.97148004  energy(sigma->0) =    -1008.97148004


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




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


    TRIAL :  cpu time      2.0251: real time      2.0299
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0261: real time      2.0313

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.3697060E-06  (-0.3691743E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3423267 magnetization       0.0573359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47134250
  Ewald energy   TEWEN  =     -3600.97555850
  -Hartree energ DENC   =    -65853.08747266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51705198
  PAW double counting   =     84574.77642925   -92009.13557333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.81454126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97148041 eV

  energy without entropy =    -1008.97148041  energy(sigma->0) =    -1008.97148041


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




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


    TRIAL :  cpu time      2.0048: real time      2.0096
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0058: real time      2.0110

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1532171E-06  (-0.1551143E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3423267 magnetization       0.0573359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47134250
  Ewald energy   TEWEN  =     -3600.97555850
  -Hartree energ DENC   =    -65853.08747266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51705198
  PAW double counting   =     84574.77642925   -92009.13557333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.81454142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97148056 eV

  energy without entropy =    -1008.97148056  energy(sigma->0) =    -1008.97148056


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




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


    TRIAL :  cpu time      1.8110: real time      1.8152
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      1.9663: real time      1.9714

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.8997449E-07  (-0.8974202E-07)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3415841 magnetization       0.0574385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47134250
  Ewald energy   TEWEN  =     -3600.97555850
  -Hartree energ DENC   =    -65853.08747266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51705198
  PAW double counting   =     84574.77642925   -92009.13557333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.81454151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97148065 eV

  energy without entropy =    -1008.97148065  energy(sigma->0) =    -1008.97148065


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




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


    POTLOK:  cpu time      0.4835: real time      0.4847
    SETDIJ:  cpu time      1.7578: real time      1.7620
    TRIAL :  cpu time      1.9786: real time      1.9836
    CORREC:  cpu time      3.1375: real time      3.1452
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.5139: real time      7.5323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1278504E-03  (-0.8638426E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3417851 magnetization       0.0574460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47134250
  Ewald energy   TEWEN  =     -3600.97555850
  -Hartree energ DENC   =    -65852.70671357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49057298
  PAW double counting   =     84575.76459063   -92010.16264850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.12977995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97135280 eV

  energy without entropy =    -1008.97135280  energy(sigma->0) =    -1008.97135280


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




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


    POTLOK:  cpu time      0.4862: real time      0.4874
    SETDIJ:  cpu time      1.8178: real time      1.8221
    TRIAL :  cpu time      1.9100: real time      1.9147
    CORREC:  cpu time      2.7621: real time      2.7686
    EDDIAG:  cpu time      0.4954: real time      0.4965
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.6274: real time      7.6460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9752548E-06  ( 0.2142221E-05)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3414256 magnetization       0.0574828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47134250
  Ewald energy   TEWEN  =     -3600.97555850
  -Hartree energ DENC   =    -65852.75977017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49295225
  PAW double counting   =     84575.78647923   -92010.20271011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.06093058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97135378 eV

  energy without entropy =    -1008.97135378  energy(sigma->0) =    -1008.97135378


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


  average scaling for gradient   0.8996


 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 -86.1260       2 -53.9160       3 -54.1892       4 -54.2200       5 -53.7687
       6 -51.7157       7 -51.9277       8 -52.4348       9 -51.6585      10-106.0002
      11-105.8897      12-105.5068      13-105.8841      14-105.3944      15-106.0230
      16-104.7403      17-106.0093      18-105.3476      19-105.6658      20-105.8123
      21-105.3352      22-104.7867      23-105.6261      24 -84.8944      25 -85.5193
      26 -85.1839      27 -86.0277      28 -85.4161      29 -85.2275      30 -85.0292
      31 -85.2546      32 -86.1346      33 -85.5090      34 -84.9011      35 -85.1992
      36 -85.0658      37 -85.4110      38-125.2925      39-125.5165      40-126.2045
      41-123.5363      42-125.4782      43-126.8111      44-125.2937      45-125.5710
      46-125.2966      47-125.4979      48-125.3768      49-123.9491      50-124.3046
      51-126.8734      52-123.4755      53-125.5565      54-125.2549      55-126.2166
      56-125.0559      57-125.5684      58-125.3364      59-123.4211      60-125.4828
      61-126.7385      62-124.1504      63-126.2321      64-125.3480      65-123.4554
      66-126.2646      67-123.8092      68-125.4191      69-125.3590      70-126.7929
      71-125.3777      72-125.0533      73-125.5962      74-125.0475      75-125.5711
      76-125.3166      77-125.0497      78-126.0835      79-125.8571      80-125.0814
      81-125.6589      82-125.6491      83-125.3101      84-125.0529      85-125.5298
      86-125.1018      87-125.2918      88-125.0722      89-125.2909      90-125.2772
      91-125.0728      92-125.2902      93-126.6171      94-125.1540      95-124.8815
      96-125.8946      97-125.4638      98-125.3257      99-123.6732     100-126.1825
     101-123.6842     102-126.3099     103-123.7457     104-125.3459     105-125.3040
     106-126.6067     107-125.9674     108-125.4111     109-125.1542
 
 
 
 E-fermi :   1.7380     XC(G=0):  -6.5004     alpha+bet : -5.9192

 Fermi energy:         1.7379869503

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1669      1.00000
      2    -140.1351      1.00000
      3    -139.8626      1.00000
      4    -139.7137      1.00000
      5    -138.3710      1.00000
      6    -137.8626      1.00000
      7    -137.6487      1.00000
      8    -137.5944      1.00000
      9    -113.5209      1.00000
     10    -106.8480      1.00000
     11    -106.8360      1.00000
     12    -106.8244      1.00000
     13    -106.7130      1.00000
     14    -106.7086      1.00000
     15    -106.6364      1.00000
     16    -106.4892      1.00000
     17    -106.4506      1.00000
     18    -106.3308      1.00000
     19    -106.2171      1.00000
     20    -106.1717      1.00000
     21    -106.1579      1.00000
     22    -105.6102      1.00000
     23    -105.5633      1.00000
     24     -94.4192      1.00000
     25     -94.3990      1.00000
     26     -94.3848      1.00000
     27     -94.3711      1.00000
     28     -94.3364      1.00000
     29     -94.3033      1.00000
     30     -94.1042      1.00000
     31     -94.0925      1.00000
     32     -94.0468      1.00000
     33     -93.9520      1.00000
     34     -93.9416      1.00000
     35     -93.8967      1.00000
     36     -92.6111      1.00000
     37     -92.5863      1.00000
     38     -92.5636      1.00000
     39     -92.1123      1.00000
     40     -92.0659      1.00000
     41     -92.0541      1.00000
     42     -91.9093      1.00000
     43     -91.8518      1.00000
     44     -91.8468      1.00000
     45     -91.8364      1.00000
     46     -91.7910      1.00000
     47     -91.7807      1.00000
     48     -69.4902      1.00000
     49     -69.4291      1.00000
     50     -69.3596      1.00000
     51     -66.5885      1.00000
     52     -66.5831      1.00000
     53     -66.5756      1.00000
     54     -66.5669      1.00000
     55     -66.5654      1.00000
     56     -66.5630      1.00000
     57     -66.5514      1.00000
     58     -66.5457      1.00000
     59     -66.5441      1.00000
     60     -66.4534      1.00000
     61     -66.4522      1.00000
     62     -66.4473      1.00000
     63     -66.4399      1.00000
     64     -66.4265      1.00000
     65     -66.4197      1.00000
     66     -66.3915      1.00000
     67     -66.3644      1.00000
     68     -66.3390      1.00000
     69     -66.2435      1.00000
     70     -66.2204      1.00000
     71     -66.2039      1.00000
     72     -66.1918      1.00000
     73     -66.1883      1.00000
     74     -66.1419      1.00000
     75     -66.0857      1.00000
     76     -66.0664      1.00000
     77     -66.0264      1.00000
     78     -65.9735      1.00000
     79     -65.9562      1.00000
     80     -65.9283      1.00000
     81     -65.9139      1.00000
     82     -65.9088      1.00000
     83     -65.9057      1.00000
     84     -65.8924      1.00000
     85     -65.8660      1.00000
     86     -65.8532      1.00000
     87     -65.3812      1.00000
     88     -65.3376      1.00000
     89     -65.3322      1.00000
     90     -65.2972      1.00000
     91     -65.2925      1.00000
     92     -65.2503      1.00000
     93     -25.6664      1.00000
     94     -25.3424      1.00000
     95     -24.9560      1.00000
     96     -24.9481      1.00000
     97     -24.9259      1.00000
     98     -24.8686      1.00000
     99     -24.6629      1.00000
    100     -24.6348      1.00000
    101     -24.5192      1.00000
    102     -24.4911      1.00000
    103     -24.3372      1.00000
    104     -24.3069      1.00000
    105     -24.1850      1.00000
    106     -24.1597      1.00000
    107     -23.9026      1.00000
    108     -23.3408      1.00000
    109     -23.2954      1.00000
    110     -23.1530      1.00000
    111     -23.1132      1.00000
    112     -22.9468      1.00000
    113     -22.8662      1.00000
    114     -22.8348      1.00000
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    520       9.4712      0.00000
 Fermi energy:         1.7379869503

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1669      1.00000
      2    -140.1351      1.00000
      3    -139.8624      1.00000
      4    -139.7138      1.00000
      5    -138.3710      1.00000
      6    -137.8626      1.00000
      7    -137.6487      1.00000
      8    -137.5944      1.00000
      9    -113.3797      1.00000
     10    -106.8480      1.00000
     11    -106.8356      1.00000
     12    -106.8244      1.00000
     13    -106.7130      1.00000
     14    -106.7086      1.00000
     15    -106.6363      1.00000
     16    -106.4892      1.00000
     17    -106.4505      1.00000
     18    -106.3307      1.00000
     19    -106.2171      1.00000
     20    -106.1717      1.00000
     21    -106.1579      1.00000
     22    -105.6102      1.00000
     23    -105.5633      1.00000
     24     -94.4192      1.00000
     25     -94.3990      1.00000
     26     -94.3847      1.00000
     27     -94.3711      1.00000
     28     -94.3363      1.00000
     29     -94.3033      1.00000
     30     -94.1042      1.00000
     31     -94.0927      1.00000
     32     -94.0469      1.00000
     33     -93.9520      1.00000
     34     -93.9415      1.00000
     35     -93.8967      1.00000
     36     -92.6106      1.00000
     37     -92.5863      1.00000
     38     -92.5634      1.00000
     39     -92.1123      1.00000
     40     -92.0658      1.00000
     41     -92.0542      1.00000
     42     -91.9093      1.00000
     43     -91.8518      1.00000
     44     -91.8468      1.00000
     45     -91.8364      1.00000
     46     -91.7909      1.00000
     47     -91.7807      1.00000
     48     -69.3136      1.00000
     49     -69.2800      1.00000
     50     -69.2277      1.00000
     51     -66.5885      1.00000
     52     -66.5826      1.00000
     53     -66.5756      1.00000
     54     -66.5669      1.00000
     55     -66.5649      1.00000
     56     -66.5629      1.00000
     57     -66.5514      1.00000
     58     -66.5457      1.00000
     59     -66.5433      1.00000
     60     -66.4534      1.00000
     61     -66.4522      1.00000
     62     -66.4473      1.00000
     63     -66.4399      1.00000
     64     -66.4265      1.00000
     65     -66.4197      1.00000
     66     -66.3913      1.00000
     67     -66.3643      1.00000
     68     -66.3388      1.00000
     69     -66.2435      1.00000
     70     -66.2204      1.00000
     71     -66.2039      1.00000
     72     -66.1918      1.00000
     73     -66.1883      1.00000
     74     -66.1419      1.00000
     75     -66.0857      1.00000
     76     -66.0664      1.00000
     77     -66.0263      1.00000
     78     -65.9735      1.00000
     79     -65.9562      1.00000
     80     -65.9283      1.00000
     81     -65.9139      1.00000
     82     -65.9088      1.00000
     83     -65.9057      1.00000
     84     -65.8924      1.00000
     85     -65.8660      1.00000
     86     -65.8532      1.00000
     87     -65.3812      1.00000
     88     -65.3376      1.00000
     89     -65.3321      1.00000
     90     -65.2972      1.00000
     91     -65.2925      1.00000
     92     -65.2503      1.00000
     93     -25.6661      1.00000
     94     -25.3421      1.00000
     95     -24.9557      1.00000
     96     -24.9473      1.00000
     97     -24.9255      1.00000
     98     -24.8685      1.00000
     99     -24.6607      1.00000
    100     -24.6332      1.00000
    101     -24.5180      1.00000
    102     -24.4892      1.00000
    103     -24.3372      1.00000
    104     -24.3069      1.00000
    105     -24.1850      1.00000
    106     -24.1597      1.00000
    107     -23.9025      1.00000
    108     -23.3402      1.00000
    109     -23.2953      1.00000
    110     -23.1508      1.00000
    111     -23.1122      1.00000
    112     -22.9460      1.00000
    113     -22.8661      1.00000
    114     -22.8346      1.00000
    115     -22.7231      1.00000
    116     -22.5966      1.00000
    117     -22.5646      1.00000
    118     -22.5398      1.00000
    119     -22.4705      1.00000
    120     -22.4283      1.00000
    121     -22.3723      1.00000
    122     -22.3275      1.00000
    123     -22.2728      1.00000
    124     -22.2427      1.00000
    125     -22.2314      1.00000
    126     -22.2209      1.00000
    127     -22.2043      1.00000
    128     -22.1654      1.00000
    129     -22.1313      1.00000
    130     -22.0917      1.00000
    131     -22.0133      1.00000
    132     -21.9885      1.00000
    133     -21.9715      1.00000
    134     -21.9665      1.00000
    135     -21.9629      1.00000
    136     -21.9453      1.00000
    137     -21.9405      1.00000
    138     -21.9371      1.00000
    139     -21.9082      1.00000
    140     -21.8986      1.00000
    141     -21.8719      1.00000
    142     -21.8580      1.00000
    143     -21.8401      1.00000
    144     -21.8001      1.00000
    145     -21.7876      1.00000
    146     -21.7567      1.00000
    147     -21.7413      1.00000
    148     -21.7343      1.00000
    149     -21.7126      1.00000
    150     -21.6877      1.00000
    151     -21.6679      1.00000
    152     -21.6383      1.00000
    153     -21.2648      1.00000
    154     -20.7348      1.00000
    155     -20.6408      1.00000
    156     -20.5421      1.00000
    157     -20.4311      1.00000
    158     -20.3758      1.00000
    159     -20.0368      1.00000
    160     -19.9576      1.00000
    161     -19.8043      1.00000
    162     -19.7463      1.00000
    163     -19.6983      1.00000
    164     -19.5297      1.00000
    165     -14.0868      1.00000
    166     -13.2690      1.00000
    167     -13.2272      1.00000
    168     -13.1306      1.00000
    169     -13.0007      1.00000
    170     -12.5803      1.00000
    171     -12.1677      1.00000
    172     -12.1120      1.00000
    173     -12.0638      1.00000
    174     -12.0057      1.00000
    175     -11.7948      1.00000
    176     -11.7892      1.00000
    177     -11.7544      1.00000
    178     -11.5002      1.00000
    179     -11.3856      1.00000
    180     -10.8072      1.00000
    181     -10.7850      1.00000
    182     -10.7725      1.00000
    183     -10.6869      1.00000
    184     -10.4598      1.00000
    185     -10.2902      1.00000
    186     -10.2307      1.00000
    187     -10.1918      1.00000
    188     -10.1297      1.00000
    189     -10.0152      1.00000
    190      -9.9809      1.00000
    191      -9.9310      1.00000
    192      -9.8522      1.00000
    193      -9.7589      1.00000
    194      -9.7350      1.00000
    195      -9.6926      1.00000
    196      -9.5464      1.00000
    197      -9.5181      1.00000
    198      -9.4955      1.00000
    199      -9.3931      1.00000
    200      -9.3419      1.00000
    201      -9.2958      1.00000
    202      -9.2401      1.00000
    203      -9.1479      1.00000
    204      -9.1351      1.00000
    205      -9.0718      1.00000
    206      -9.0169      1.00000
    207      -8.9830      1.00000
    208      -8.9056      1.00000
    209      -8.8896      1.00000
    210      -8.8637      1.00000
    211      -8.8346      1.00000
    212      -8.8259      1.00000
    213      -8.8063      1.00000
    214      -8.7729      1.00000
    215      -8.7109      1.00000
    216      -8.6395      1.00000
    217      -8.5701      1.00000
    218      -8.5298      1.00000
    219      -8.4932      1.00000
    220      -8.4434      1.00000
    221      -8.4267      1.00000
    222      -8.4001      1.00000
    223      -8.2736      1.00000
    224      -8.2199      1.00000
    225      -7.9539      1.00000
    226      -7.9359      1.00000
    227      -7.6118      1.00000
    228      -7.5954      1.00000
    229      -7.3979      1.00000
    230      -7.3702      1.00000
    231      -7.3503      1.00000
    232      -7.3121      1.00000
    233      -7.1542      1.00000
    234      -7.1252      1.00000
    235      -7.0820      1.00000
    236      -7.0273      1.00000
    237      -6.9931      1.00000
    238      -6.9461      1.00000
    239      -6.8308      1.00000
    240      -6.7983      1.00000
    241      -6.7367      1.00000
    242      -6.7024      1.00000
    243      -6.6338      1.00000
    244      -6.6304      1.00000
    245      -6.6051      1.00000
    246      -6.5579      1.00000
    247      -6.5418      1.00000
    248      -6.5138      1.00000
    249      -6.5127      1.00000
    250      -6.4782      1.00000
    251      -6.4728      1.00000
    252      -6.4470      1.00000
    253      -6.4081      1.00000
    254      -6.3817      1.00000
    255      -6.3661      1.00000
    256      -6.3583      1.00000
    257      -6.3397      1.00000
    258      -6.3006      1.00000
    259      -6.2838      1.00000
    260      -6.2596      1.00000
    261      -6.2360      1.00000
    262      -6.1552      1.00000
    263      -6.1228      1.00000
    264      -6.0809      1.00000
    265      -6.0737      1.00000
    266      -5.9546      1.00000
    267      -5.9262      1.00000
    268      -5.8705      1.00000
    269      -5.8532      1.00000
    270      -5.8398      1.00000
    271      -5.8306      1.00000
    272      -5.8109      1.00000
    273      -5.7940      1.00000
    274      -5.7761      1.00000
    275      -5.7344      1.00000
    276      -5.7019      1.00000
    277      -5.6818      1.00000
    278      -5.5617      1.00000
    279      -5.5027      1.00000
    280      -5.4767      1.00000
    281      -5.4543      1.00000
    282      -5.4326      1.00000
    283      -5.4271      1.00000
    284      -5.3938      1.00000
    285      -5.3795      1.00000
    286      -5.3481      1.00000
    287      -5.3402      1.00000
    288      -5.3293      1.00000
    289      -5.3124      1.00000
    290      -5.2849      1.00000
    291      -5.2664      1.00000
    292      -5.2403      1.00000
    293      -5.2277      1.00000
    294      -5.1860      1.00000
    295      -5.1510      1.00000
    296      -5.1457      1.00000
    297      -5.1201      1.00000
    298      -5.1116      1.00000
    299      -5.1020      1.00000
    300      -5.0882      1.00000
    301      -5.0847      1.00000
    302      -5.0714      1.00000
    303      -5.0508      1.00000
    304      -5.0273      1.00000
    305      -5.0144      1.00000
    306      -4.9910      1.00000
    307      -4.9552      1.00000
    308      -4.9404      1.00000
    309      -4.9169      1.00000
    310      -4.8560      1.00000
    311      -4.8474      1.00000
    312      -4.7775      1.00000
    313      -4.7640      1.00000
    314      -4.6933      1.00000
    315      -4.6355      1.00000
    316      -4.6348      1.00000
    317      -4.6123      1.00000
    318      -4.5760      1.00000
    319      -4.5181      1.00000
    320      -4.4903      1.00000
    321      -4.4810      1.00000
    322      -4.4445      1.00000
    323      -4.3765      1.00000
    324      -4.3425      1.00000
    325      -4.3316      1.00000
    326      -4.2910      1.00000
    327      -4.2729      1.00000
    328      -4.2609      1.00000
    329      -4.2083      1.00000
    330      -4.1930      1.00000
    331      -4.1604      1.00000
    332      -4.1508      1.00000
    333      -4.1111      1.00000
    334      -4.0901      1.00000
    335      -4.0677      1.00000
    336      -4.0343      1.00000
    337      -4.0264      1.00000
    338      -4.0152      1.00000
    339      -4.0087      1.00000
    340      -3.9859      1.00000
    341      -3.9736      1.00000
    342      -3.9275      1.00000
    343      -3.9142      1.00000
    344      -3.8928      1.00000
    345      -3.8678      1.00000
    346      -3.8498      1.00000
    347      -3.8298      1.00000
    348      -3.8231      1.00000
    349      -3.7973      1.00000
    350      -3.7908      1.00000
    351      -3.7714      1.00000
    352      -3.7297      1.00000
    353      -3.6853      1.00000
    354      -3.6428      1.00000
    355      -3.6091      1.00000
    356      -3.5934      1.00000
    357      -3.5504      1.00000
    358      -3.5258      1.00000
    359      -3.4972      1.00000
    360      -3.4868      1.00000
    361      -3.4382      1.00000
    362      -3.4280      1.00000
    363      -3.3842      1.00000
    364      -3.3586      1.00000
    365      -3.3393      1.00000
    366      -3.3162      1.00000
    367      -3.2958      1.00000
    368      -3.2446      1.00000
    369      -3.2248      1.00000
    370      -3.1739      1.00000
    371      -3.0237      1.00000
    372      -2.9174      1.00000
    373      -2.8671      1.00000
    374      -2.7507      1.00000
    375      -2.6498      1.00000
    376      -2.6066      1.00000
    377      -2.5896      1.00000
    378      -2.5104      1.00000
    379      -2.1956      1.00000
    380      -2.1119      1.00000
    381       0.1006      1.00000
    382       0.1476      1.00000
    383       0.1603      1.00000
    384       0.2230      1.00000
    385       0.4226      1.00000
    386       2.5736      0.00000
    387       3.4501      0.00000
    388       4.0792      0.00000
    389       4.1658      0.00000
    390       4.5708      0.00000
    391       4.6671      0.00000
    392       4.7312      0.00000
    393       4.7771      0.00000
    394       4.9064      0.00000
    395       5.1164      0.00000
    396       5.1946      0.00000
    397       5.2810      0.00000
    398       5.3050      0.00000
    399       5.3701      0.00000
    400       5.3962      0.00000
    401       5.5015      0.00000
    402       5.5068      0.00000
    403       5.5907      0.00000
    404       5.6051      0.00000
    405       5.6551      0.00000
    406       5.7482      0.00000
    407       5.9427      0.00000
    408       6.0376      0.00000
    409       6.0987      0.00000
    410       6.1580      0.00000
    411       6.1980      0.00000
    412       6.2616      0.00000
    413       6.2948      0.00000
    414       6.3172      0.00000
    415       6.3757      0.00000
    416       6.4225      0.00000
    417       6.4974      0.00000
    418       6.5060      0.00000
    419       6.5378      0.00000
    420       6.5762      0.00000
    421       6.6084      0.00000
    422       6.6459      0.00000
    423       6.6917      0.00000
    424       6.7409      0.00000
    425       6.7642      0.00000
    426       6.8111      0.00000
    427       6.8155      0.00000
    428       6.8395      0.00000
    429       6.8675      0.00000
    430       6.8979      0.00000
    431       6.9165      0.00000
    432       6.9250      0.00000
    433       6.9466      0.00000
    434       6.9564      0.00000
    435       7.0011      0.00000
    436       7.0174      0.00000
    437       7.0482      0.00000
    438       7.0661      0.00000
    439       7.1025      0.00000
    440       7.1273      0.00000
    441       7.1439      0.00000
    442       7.1884      0.00000
    443       7.1975      0.00000
    444       7.2272      0.00000
    445       7.2750      0.00000
    446       7.3139      0.00000
    447       7.3205      0.00000
    448       7.3417      0.00000
    449       7.3690      0.00000
    450       7.4192      0.00000
    451       7.4419      0.00000
    452       7.4567      0.00000
    453       7.4965      0.00000
    454       7.5195      0.00000
    455       7.5445      0.00000
    456       7.5736      0.00000
    457       7.6024      0.00000
    458       7.6427      0.00000
    459       7.6476      0.00000
    460       7.6656      0.00000
    461       7.6903      0.00000
    462       7.7371      0.00000
    463       7.7609      0.00000
    464       7.7691      0.00000
    465       7.8019      0.00000
    466       7.8205      0.00000
    467       7.8531      0.00000
    468       7.8659      0.00000
    469       7.8819      0.00000
    470       7.9528      0.00000
    471       7.9610      0.00000
    472       7.9892      0.00000
    473       8.0384      0.00000
    474       8.0454      0.00000
    475       8.0902      0.00000
    476       8.1144      0.00000
    477       8.1210      0.00000
    478       8.1649      0.00000
    479       8.1804      0.00000
    480       8.2516      0.00000
    481       8.2694      0.00000
    482       8.2836      0.00000
    483       8.2851      0.00000
    484       8.3146      0.00000
    485       8.3665      0.00000
    486       8.3902      0.00000
    487       8.4512      0.00000
    488       8.4617      0.00000
    489       8.4832      0.00000
    490       8.5382      0.00000
    491       8.5908      0.00000
    492       8.6103      0.00000
    493       8.6199      0.00000
    494       8.6623      0.00000
    495       8.7000      0.00000
    496       8.7543      0.00000
    497       8.7631      0.00000
    498       8.7807      0.00000
    499       8.8022      0.00000
    500       8.8388      0.00000
    501       8.8502      0.00000
    502       8.8936      0.00000
    503       8.9199      0.00000
    504       8.9402      0.00000
    505       8.9512      0.00000
    506       8.9784      0.00000
    507       8.9978      0.00000
    508       9.0252      0.00000
    509       9.0715      0.00000
    510       9.1367      0.00000
    511       9.1778      0.00000
    512       9.2104      0.00000
    513       9.2472      0.00000
    514       9.2773      0.00000
    515       9.2996      0.00000
    516       9.3193      0.00000
    517       9.3289      0.00000
    518       9.4032      0.00000
    519       9.4163      0.00000
    520       9.4823      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.945  15.970 -16.250  -0.008   0.011   0.009  -0.007   0.009
 15.970   3.730  -6.564   0.009  -0.001  -0.005   0.010  -0.000
-16.250  -6.564  15.479  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.919  -0.003   0.004 -63.580  -0.002
  0.011  -0.001   0.002  -0.003 -72.972  -0.009  -0.002 -63.626
  0.009  -0.005   0.006   0.004  -0.009 -72.929   0.003  -0.008
 -0.007   0.010  -0.004 -63.580  -0.002   0.003 -55.490  -0.002
  0.009  -0.000   0.002  -0.002 -63.626  -0.008  -0.002 -55.531
  0.008  -0.005   0.005   0.003  -0.008 -63.589   0.002  -0.006
 -0.040  -0.017   0.055   8.757  -0.001   0.004   5.153  -0.001
 -0.000  -0.004   0.012  -0.001   8.743  -0.006  -0.001   5.153
  0.016   0.006  -0.008   0.004  -0.006   8.761   0.010  -0.005
  0.001  -0.003  -0.038   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.028   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.002  -0.005   0.001   0.010   0.006   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.011   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.013
  0.011  -0.009   0.050  -0.021  -0.005   0.012  -0.018  -0.004
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.005
 -0.009  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.003   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.008   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.018   0.018  -0.008   0.034   0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.004  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.913  15.930 -16.246   0.012   0.011  -0.004   0.012   0.010
 15.930   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.246  -6.500  15.864   0.040   0.004  -0.021   0.023   0.004
  0.012  -0.002   0.040 -72.830  -0.002   0.016 -63.498  -0.001
  0.011  -0.001   0.004  -0.002 -72.849  -0.004  -0.001 -63.532
 -0.004   0.003  -0.021   0.016  -0.004 -72.826   0.004  -0.004
  0.012  -0.003   0.023 -63.498  -0.001   0.004 -55.414  -0.000
  0.010  -0.000   0.004  -0.001 -63.532  -0.004  -0.000 -55.455
 -0.004   0.004  -0.011   0.004  -0.004 -63.506  -0.004  -0.003
  0.021   0.003  -0.049   8.694  -0.008   0.101   5.088  -0.008
  0.002  -0.003   0.008  -0.008   8.850   0.003  -0.008   5.263
 -0.019  -0.006   0.040   0.101   0.003   8.802   0.111   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.003  -0.010  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.018  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.006
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.034   0.005  -0.000   0.015   0.007  -0.000
 -0.087   0.027   0.117   0.012   0.001   0.001   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.041   0.014   0.062   0.002   0.001  -0.005   0.002   0.001
  0.155   0.065  -0.032  -0.032  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.023  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.037  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.012   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.080   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.099  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.112   0.031   0.019  -0.120  -0.034  -0.021   0.005   0.001  -0.001   0.238  -0.014   0.165   0.007
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.681   0.017  -0.375  -0.742  -0.018   0.401   0.021   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.031  -0.000   0.017   2.033  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.375  -0.007   2.262   0.401   0.008  -0.295  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.020
 -0.001  -0.120   0.003  -0.742  -0.018   0.401   0.812   0.019  -0.428  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.021  -0.002   0.401   0.008  -0.295  -0.428  -0.009   0.335   0.011   0.000  -0.009  -0.078   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.021   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.238  -0.000  -0.079   0.005   0.072   0.086  -0.006  -0.078  -0.003   0.000   0.002   1.936   0.007  -0.049  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.041  -0.002   0.001   0.001  -0.049   0.007   1.963  -0.006
 -0.000   0.007   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.137  -0.000  -0.038   0.009   0.060   0.042  -0.010  -0.066  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.057  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.005   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.034   0.001  -0.021  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.004  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.030   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.005  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.001  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.035  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.426   0.014  -0.206  -0.464  -0.015   0.225   0.013   0.000  -0.006  -0.216   0.016  -0.146  -0.015
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.426  -0.001   0.247   0.011  -0.113  -0.276  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.014   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.276  -0.012   0.130   0.308   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.102   0.009
  0.000  -0.015   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.130   0.006  -0.071  -0.148  -0.007   0.077   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.102   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.015   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.104  -0.004  -0.006   0.113   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2652: real time      0.2658
    STRESS:  cpu time      2.8941: real time      2.9009
    FORCOR:  cpu time      0.4444: real time      0.4454
    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   963.47134   963.47134   963.47134
  Ewald    -951.82506  -733.19012 -1916.29614   898.78340   373.88821   443.95671
  Hartree 22224.73887 22346.63084 21281.56582   891.82789   354.51748   383.87374
  E(xc)   -4580.96734 -4581.04969 -4580.35948     0.29558    -0.18224     0.26359
  Local  -36630.43624-36966.27868-34728.20505 -1799.64096  -723.86915  -826.16072
  n-local   426.38017   429.40018   418.33652    -1.58105     9.29775     2.35486
  augment  3761.29075  3759.53995  3762.70334     2.50107    -0.60358     0.34899
  Kinetic 14787.81540 14782.16203 14799.35555     7.81985   -12.96592    -4.65132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.46789     0.68585     0.57190     0.00578     0.08255    -0.01414
  in kB       0.31553     0.46252     0.38567     0.00390     0.05567    -0.00954
  external pressure =        0.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.82
      direct lattice vectors                 reciprocal lattice vectors
    13.717110471  0.082486165  0.028483392     0.072650489  0.041883071 -0.000335610
    -6.792383085 11.782302948  0.027031273    -0.000507931  0.084580992 -0.000330657
     0.034537994  0.057478027 14.649624072    -0.000140318 -0.000237501  0.068262400

  length of vectors
    13.717388051 13.599994905 14.649777542     0.083859393  0.084583164  0.068262957


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.789E+03 -.514E+03   0.115E+04 -.796E+03 0.513E+03   -.160E+01 0.668E+01 0.819E+00
   -.461E+02 0.198E+03 -.285E+03   0.480E+02 -.193E+03 0.287E+03   -.193E+01 -.499E+01 -.143E+01
   -.258E+03 0.181E+03 -.996E+02   0.263E+03 -.173E+03 0.102E+03   -.513E+01 -.845E+01 -.216E+01
   0.251E+03 -.154E+03 0.158E+03   -.256E+03 0.146E+03 -.160E+03   0.538E+01 0.823E+01 0.201E+01
   0.201E+03 -.148E+03 0.239E+03   -.205E+03 0.142E+03 -.239E+03   0.359E+01 0.523E+01 -.109E+00
   0.228E+03 -.163E+03 0.239E+03   -.231E+03 0.156E+03 -.237E+03   0.310E+01 0.751E+01 -.170E+01
   0.299E+03 -.949E+02 0.280E+03   -.302E+03 0.888E+02 -.278E+03   0.330E+01 0.616E+01 -.241E+01
   -.115E+03 -.115E+03 -.423E+03   0.117E+03 0.121E+03 0.424E+03   -.172E+01 -.609E+01 -.677E+00
   -.277E+03 0.159E+03 -.175E+03   0.280E+03 -.152E+03 0.173E+03   -.302E+01 -.756E+01 0.140E+01
   -.189E+03 -.117E+03 0.813E+02   0.189E+03 0.115E+03 -.805E+02   0.438E+00 0.172E+01 -.791E+00
   0.284E+03 -.428E+02 0.107E+03   -.284E+03 0.426E+02 -.107E+03   -.152E-01 0.228E+00 -.429E+00
   -.616E+02 0.130E+03 0.666E+02   0.588E+02 -.132E+03 -.691E+02   0.279E+01 0.226E+01 0.247E+01
   -.292E+03 0.391E+02 -.153E+03   0.292E+03 -.387E+02 0.152E+03   0.384E+00 -.416E+00 0.730E+00
   0.706E+02 -.190E+03 -.151E+03   -.664E+02 0.193E+03 0.154E+03   -.426E+01 -.343E+01 -.311E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.896E+00 -.147E+01 0.112E+01
   -.522E+02 0.284E+03 0.185E+03   0.460E+02 -.282E+03 -.189E+03   0.622E+01 -.189E+01 0.351E+01
   -.514E+02 -.365E+03 0.393E+03   0.536E+02 0.361E+03 -.389E+03   -.215E+01 0.438E+01 -.397E+01
   -.255E+03 -.144E+03 0.276E+03   0.257E+03 0.143E+03 -.269E+03   -.209E+01 0.626E+00 -.765E+01
   0.339E+01 0.356E+03 0.247E+03   -.518E+01 -.348E+03 -.249E+03   0.178E+01 -.854E+01 0.139E+01
   0.356E+01 -.361E+03 -.267E+03   -.225E+01 0.354E+03 0.268E+03   -.133E+01 0.680E+01 -.445E+00
   0.206E+03 0.140E+03 -.288E+03   -.209E+03 -.140E+03 0.281E+03   0.267E+01 -.615E+00 0.761E+01
   0.838E+01 -.308E+03 -.986E+02   -.203E+01 0.305E+03 0.102E+03   -.638E+01 0.290E+01 -.340E+01
   0.278E+03 0.236E+03 -.107E+03   -.281E+03 -.233E+03 0.987E+02   0.385E+01 -.270E+01 0.861E+01
   -.134E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.841E+02   -.218E+00 -.490E+00 -.378E+00
   -.148E+02 -.122E+03 -.128E+03   0.148E+02 0.120E+03 0.132E+03   0.173E-01 0.165E+01 -.465E+01
   0.151E+03 0.396E+02 -.113E+03   -.154E+03 -.400E+02 0.110E+03   0.349E+01 0.302E+00 0.262E+01
   0.137E+03 0.493E+02 -.459E+02   -.139E+03 -.473E+02 0.420E+02   0.239E+01 -.198E+01 0.411E+01
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 -----------------------------------------------------------------------------------------------
   -.950E+01 0.202E+00 -.425E+01   -.102E-11 -.284E-12 -.426E-12   0.928E+01 -.999E-03 0.467E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86644      5.85105      9.74718         0.067754      0.025235      0.000847
      1.55238      5.21038     11.33371         0.001414     -0.000822     -0.009352
      8.40126      1.30870      6.44335         0.000750      0.012765      0.006046
     -1.48028     10.64063      8.25404        -0.015732      0.003776      0.027050
      5.40333      6.71218      3.31549         0.002102      0.010350      0.014061
     -3.00408      7.97426      8.14445         0.002782     -0.004116     -0.019960
      3.74709      4.04977      3.36395        -0.035375      0.038548      0.011294
      3.17754      7.83479     11.28036        -0.001409     -0.015344      0.002844
      9.91091      3.96920      6.58185        -0.005095      0.000027      0.003340
     -3.63162     11.81570     13.14111         0.004581      0.008904     -0.021748
     -1.51139      2.73565     13.06278         0.005429      0.001439      0.000557
      5.39322      9.15801     13.16889        -0.007811     -0.004661      0.017049
      8.45950      9.18641      1.63087        -0.005193     -0.000126      0.007721
      1.57308      2.77005      1.45093         0.001933      0.006197     -0.004162
     10.59129      0.09775      1.55053         0.005747     -0.004895      0.001932
     -1.50837      5.24258      8.19884         0.007916     -0.018432      0.011272
      3.11982      7.82461      8.21022         0.006053     -0.020906     -0.012001
      9.97087      3.92200      3.41888         0.003556      0.005685     -0.007020
      5.29238      1.31724      3.41051        -0.008954      0.023667      0.017000
      1.66521     10.61423     11.25022        -0.008743     -0.022094      0.015167
     -3.02232      7.99922     11.29333         0.009368      0.009135      0.014854
      8.41464      6.69909      6.51211        -0.029840      0.005280     -0.008366
      3.74565      4.08233      6.36768        -0.010530      0.001683      0.011937
     -1.49286      2.67720      1.61034         0.002965     -0.020268     -0.008546
     -1.41497     10.69656     11.38059         0.008275      0.017573      0.013060
     -1.46209      5.26655     11.40551         0.013604     -0.046879     -0.014566
      5.34169      1.30575      6.49117        -0.038653      0.063823      0.030599
      5.40052      9.13777      1.63240        -0.011020      0.006046      0.006226
      5.38214      6.78039      6.37817         0.012721     -0.017365      0.002703
     -3.68140     11.77121      1.54452        -0.021656     -0.016384     -0.008173
      1.51028      5.18340      8.20870         0.033193     -0.014567     -0.005531
      1.58123     10.64866      8.19754        -0.005453      0.006473      0.003450
      8.37035      1.23437      3.31091         0.044028     -0.015512     -0.009518
      8.45737      9.23015     13.07694        -0.013526      0.016609      0.006692
      8.41616      6.64920      3.29054        -0.020200      0.024779      0.033375
     10.63610      0.14646     13.13621         0.004173      0.013777      0.011976
      1.53945      2.76502     12.99070        -0.021776      0.014126      0.008026
     11.76181      1.32212      1.92673        -0.005259     -0.004550      0.005996
     -1.88023      9.29348     11.69040        -0.001640     -0.012708     -0.002241
      0.03175      5.43908     11.88159         0.016476      0.002727      0.003268
     -1.81591      6.91143      7.96797         0.017350     -0.013123      0.006532
      1.84357      6.65418      7.97660        -0.010110      0.005086      0.003172
      6.83441      1.56086      6.85683        -0.013357     -0.007680     -0.001204
      4.92580     10.85217     13.16049         0.011527     -0.003365      0.000221
      6.80067      9.47618      2.12580        -0.004486      0.004939     -0.004047
     -4.77020     10.56987     12.73609         0.003296      0.019604     -0.001787
      8.82432      2.63867      2.98750        -0.012468      0.009731     -0.000607
      4.99757      5.31369      6.46899        -0.008479     -0.008047      0.002638
      4.94662      2.97275      3.37941         0.007286      0.005293      0.002716
      2.04067      8.95964     11.16197        -0.007519     -0.005235     -0.001659
      0.09137     10.36954      7.84204        -0.021609     -0.012752     -0.015117
      8.72812      5.03475      6.75900        -0.010919     -0.005870     -0.008863
      0.12963      2.41980     12.52603         0.016952      0.000126     -0.000529
      2.03905      1.07486      1.48479         0.006132     -0.016738      0.000196
      6.92870      6.44776      2.79818        -0.012626     -0.012490     -0.011912
     11.34664      3.75853      2.36851        -0.012629      0.018258      0.009587
     -2.27369     11.74614     12.05330         0.004236      0.002574      0.001376
     -2.07234      4.14596     12.23014        -0.004061      0.025565     -0.012524
     11.14338      4.19676      7.55300         0.003837     -0.001894      0.005181
      4.32096      7.69776      6.96755        -0.000059      0.012140     -0.009431
      4.84116      0.25095      7.50906         0.015482      0.000130     -0.016786
      4.31970      8.16936     12.32199        -0.003450      0.002256     -0.003191
      4.81283      8.00614      2.51945        -0.007709     -0.003214     -0.003141
      4.25091      0.33007      2.45794         0.010573      0.005719      0.012354
     -4.23867      7.74482      7.17034         0.000286      0.001978     -0.004749
      2.12374      3.86224     12.05030        -0.008532      0.009638     -0.006349
      2.67365      3.78238      2.22390         0.010862     -0.006915     -0.003484
      2.70053     11.57247     12.23032        -0.008825     -0.017102     -0.015265
      9.01498      7.78447      2.47656         0.011850     -0.009766      0.000430
      2.07832     11.67961      7.15987         0.015062     -0.004767     -0.009397
      2.55667      4.26041      7.62343         0.000927      0.002987     -0.008423
     -4.37845      8.11889     12.36785         0.014576     -0.025160     -0.009686
      9.25397      0.18741      2.66083        -0.005297     -0.004650      0.005202
     -0.05373      2.83222      2.07103        -0.001330      0.008800      0.010023
      0.02887     10.89389     11.78085        -0.017484      0.002174     -0.008054
     -2.16091      6.55668     11.74031        -0.024153      0.033882      0.007488
      0.14064      4.85996      7.67881         0.011502      0.008876      0.005380
      2.37522      9.39576      7.99014         0.004298      0.003697     -0.009842
      4.56352      2.55984      6.72711         0.009374     -0.025121     -0.011636
      7.02829      9.08670     12.57815         0.009464     -0.006857     -0.003486
      4.47756     10.31519      1.82521         0.002165     -0.008791     -0.012969
      2.45490      1.57886     12.82868         0.020026     -0.029260      0.006452
      9.14568      5.37764      2.94756         0.014108     -0.017954     -0.003409
      6.73572      7.05158      6.97943        -0.000346      0.007227     -0.005338
      6.93578      0.99709      2.90551        -0.017839     -0.006768     -0.008140
     -2.36890      9.46415      7.74193         0.005130      0.009952     -0.011007
      2.44495      6.44416     11.74504        -0.002838     -0.014260     -0.005884
      4.45764      5.49720      3.02737         0.003064     -0.003369     -0.009642
     11.23507      1.45936     12.65023        -0.009474     -0.009295     -0.016044
     -4.30188     10.47041      2.04028        -0.004029      0.002243      0.014311
      9.28435      2.47625      6.98167        -0.000267     -0.009480      0.012395
     -1.59566      2.95028      0.10998        -0.005541      0.001037      0.015024
     -1.53653     10.96333      9.83890         0.006751     -0.004201      0.016288
     -1.45329      4.92105      9.94420        -0.005499      0.000223      0.008969
      3.80630      7.58940      9.78471         0.002203      0.006004      0.005612
      5.24085      0.73577      5.09767         0.008662     -0.027505     -0.017267
      5.41119      8.62640      0.20949        -0.001155     -0.009539     -0.003738
     -3.11441     11.57864      0.13017         0.006164     -0.006705     -0.021397
     10.37658      3.83618      5.05116         0.007086     -0.003221     -0.021527
      5.44433      7.18336      4.86514        -0.004860      0.008346      0.000379
     -3.47239      8.10123      9.67255        -0.014000      0.005277      0.032681
      1.51317      4.90062      9.74887         0.002320      0.013775     -0.002848
      3.05903      4.12985      4.81467         0.010324     -0.001028      0.017079
     10.07674      0.31649     14.55579        -0.004928      0.001874      0.015598
      8.52449      8.98521     14.58231         0.000991     -0.000018     -0.013417
      8.48308      0.99720      4.85749        -0.004078     -0.002204     -0.007024
      1.68669     11.24150      9.58036         0.008114      0.014546      0.009705
      1.53532      3.30554     14.40288        -0.006371      0.012738     -0.013079
      8.39438      6.98733      4.75426         0.007394     -0.001350     -0.030248
 -----------------------------------------------------------------------------------
    total drift:                               -0.218385      0.200762      0.421143


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97135378 eV

  energy  without entropy=    -1008.97135378  energy(sigma->0) =    -1008.97135378
 
 d Force =-0.4996781E-05[-0.283E-04, 0.183E-04]  d Energy =-0.1137533E-03 0.109E-03
 d Force = 0.1329638E+00[ 0.133E+00, 0.133E+00]  d Ewald  = 0.1349103E+00-0.195E-02


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


    POTLOK:  cpu time      2.3426: real time      2.3482


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


 stress matrix after NEB project (eV)
      0.46789      0.00812     -0.01414
      0.00578      0.68585      0.08026
     -0.01402      0.08255      0.57190
  FORCES: max atom, RMS     0.080646    0.023544
  FORCE total and by dimension    0.245808    0.067754
  Stress total and by dimension    1.014956    0.685854


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


    WAVPRE:  cpu time      0.0209: real time      0.0212
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45314.54 KBytes
  max/ min on nodes  :       1552.11        992.08

    ORTHCH:  cpu time      0.1672: real time      0.1676
    POTLOK:  cpu time      2.3447: real time      2.3503
    EDDIAG:  cpu time      0.5314: real time      0.5326
     LOOP+:  cpu time     37.6492: real time     37.7441


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




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


    TRIAL :  cpu time      2.9813: real time      2.9883
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9891: real time      2.9961

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.3108625E-04  (-0.4664585E-04)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3414256 magnetization       0.0574828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47018289
  Ewald energy   TEWEN  =     -3600.89176201
  -Hartree energ DENC   =    -65852.97466300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50583683
  PAW double counting   =     84575.19682546   -92009.53661998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.01802569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138389 eV

  energy without entropy =    -1008.97138389  energy(sigma->0) =    -1008.97138389


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




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


    TRIAL :  cpu time      2.1684: real time      2.1735
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1693: real time      2.1767

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.9589276E-06  (-0.9568108E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3414256 magnetization       0.0574828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47018289
  Ewald energy   TEWEN  =     -3600.89176201
  -Hartree energ DENC   =    -65852.97466300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50583683
  PAW double counting   =     84575.19682546   -92009.53661998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.01802664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138485 eV

  energy without entropy =    -1008.97138485  energy(sigma->0) =    -1008.97138485


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




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


    TRIAL :  cpu time      1.6560: real time      1.6599
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6569: real time      1.6612

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.1978915E-06  (-0.1982996E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3414256 magnetization       0.0574828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47018289
  Ewald energy   TEWEN  =     -3600.89176201
  -Hartree energ DENC   =    -65852.97466300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50583683
  PAW double counting   =     84575.19682546   -92009.53661998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.01802684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138504 eV

  energy without entropy =    -1008.97138504  energy(sigma->0) =    -1008.97138504


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




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


    TRIAL :  cpu time      1.6604: real time      1.6644
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6613: real time      1.6657

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.7236667E-07  (-0.7064369E-07)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3414256 magnetization       0.0574828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47018289
  Ewald energy   TEWEN  =     -3600.89176201
  -Hartree energ DENC   =    -65852.97466300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50583683
  PAW double counting   =     84575.19682546   -92009.53661998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.01802692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138512 eV

  energy without entropy =    -1008.97138512  energy(sigma->0) =    -1008.97138512


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




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


    TRIAL :  cpu time      1.6279: real time      1.6318
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      1.7819: real time      1.7866

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.4236063E-07  (-0.4394552E-07)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3429046 magnetization       0.0573900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47018289
  Ewald energy   TEWEN  =     -3600.89176201
  -Hartree energ DENC   =    -65852.97466300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50583683
  PAW double counting   =     84575.19682546   -92009.53661998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.01802696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138516 eV

  energy without entropy =    -1008.97138516  energy(sigma->0) =    -1008.97138516


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




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


    POTLOK:  cpu time      0.4814: real time      0.4825
    SETDIJ:  cpu time      1.7728: real time      1.7770
    TRIAL :  cpu time      1.8585: real time      1.8632
    CORREC:  cpu time      3.1932: real time      3.2010
    EDDIAG:  cpu time      0.4988: real time      0.5000
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.9585: real time      7.9784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1308872E-05  (-0.5028387E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3426620 magnetization       0.0573835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47018289
  Ewald energy   TEWEN  =     -3600.89176201
  -Hartree energ DENC   =    -65853.07321275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51059312
  PAW double counting   =     84575.18065183   -92009.60235154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.84232698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138385 eV

  energy without entropy =    -1008.97138385  energy(sigma->0) =    -1008.97138385


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


  average scaling for gradient   0.9330


 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 -86.1826       2 -53.9163       3 -54.1891       4 -54.2197       5 -53.7692
       6 -51.7155       7 -51.9278       8 -52.4350       9 -51.6587      10-105.9995
      11-105.8905      12-105.5068      13-105.8843      14-105.3948      15-106.0237
      16-104.7404      17-106.0094      18-105.3473      19-105.6646      20-105.8119
      21-105.3338      22-104.7873      23-105.6266      24 -84.8951      25 -85.5186
      26 -85.1842      27 -86.0278      28 -85.4167      29 -85.2279      30 -85.0289
      31 -85.2554      32 -86.1349      33 -85.5090      34 -84.9008      35 -85.1997
      36 -85.0666      37 -85.4111      38-125.2929      39-125.5153      40-126.2043
      41-123.5363      42-125.4785      43-126.8108      44-125.2938      45-125.5713
      46-125.2961      47-125.4978      48-125.3770      49-123.9486      50-124.3043
      51-126.8733      52-123.4759      53-125.5574      54-125.2551      55-126.2169
      56-125.0559      57-125.5677      58-125.3371      59-123.4210      60-125.4829
      61-126.7380      62-124.1507      63-126.2328      64-125.3472      65-123.4557
      66-126.2648      67-123.8096      68-125.4190      69-125.3593      70-126.7928
      71-125.3781      72-125.0523      73-125.5968      74-125.0479      75-125.5707
      76-125.3152      77-125.0496      78-126.0835      79-125.8580      80-125.0814
      81-125.6595      82-125.6483      83-125.3095      84-125.0531      85-125.5287
      86-125.1016      87-125.2919      88-125.0724      89-125.2917      90-125.2773
      91-125.0730      92-125.2910      93-126.6166      94-125.1544      95-124.8818
      96-125.8932      97-125.4639      98-125.3253      99-123.6733     100-126.1830
     101-123.6838     102-126.3099     103-123.7461     104-125.3467     105-125.3041
     106-126.6064     107-125.9674     108-125.4118     109-125.1552
 
 
 
 E-fermi :   1.7379     XC(G=0):  -6.5004     alpha+bet : -5.9192

 Fermi energy:         1.7379475250

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1666      1.00000
      2    -140.1350      1.00000
      3    -139.8628      1.00000
      4    -139.7141      1.00000
      5    -138.3712      1.00000
      6    -137.8627      1.00000
      7    -137.6486      1.00000
      8    -137.5946      1.00000
      9    -113.5829      1.00000
     10    -106.8487      1.00000
     11    -106.8361      1.00000
     12    -106.8238      1.00000
     13    -106.7138      1.00000
     14    -106.7088      1.00000
     15    -106.6361      1.00000
     16    -106.4880      1.00000
     17    -106.4510      1.00000
     18    -106.3308      1.00000
     19    -106.2175      1.00000
     20    -106.1713      1.00000
     21    -106.1565      1.00000
     22    -105.6108      1.00000
     23    -105.5634      1.00000
     24     -94.4190      1.00000
     25     -94.3987      1.00000
     26     -94.3847      1.00000
     27     -94.3710      1.00000
     28     -94.3361      1.00000
     29     -94.3032      1.00000
     30     -94.1044      1.00000
     31     -94.0928      1.00000
     32     -94.0471      1.00000
     33     -93.9524      1.00000
     34     -93.9420      1.00000
     35     -93.8971      1.00000
     36     -92.6113      1.00000
     37     -92.5865      1.00000
     38     -92.5637      1.00000
     39     -92.1124      1.00000
     40     -92.0659      1.00000
     41     -92.0543      1.00000
     42     -91.9091      1.00000
     43     -91.8520      1.00000
     44     -91.8466      1.00000
     45     -91.8362      1.00000
     46     -91.7911      1.00000
     47     -91.7809      1.00000
     48     -69.5494      1.00000
     49     -69.4883      1.00000
     50     -69.4189      1.00000
     51     -66.5892      1.00000
     52     -66.5832      1.00000
     53     -66.5762      1.00000
     54     -66.5675      1.00000
     55     -66.5655      1.00000
     56     -66.5623      1.00000
     57     -66.5507      1.00000
     58     -66.5451      1.00000
     59     -66.5443      1.00000
     60     -66.4542      1.00000
     61     -66.4524      1.00000
     62     -66.4480      1.00000
     63     -66.4400      1.00000
     64     -66.4273      1.00000
     65     -66.4198      1.00000
     66     -66.3911      1.00000
     67     -66.3641      1.00000
     68     -66.3386      1.00000
     69     -66.2424      1.00000
     70     -66.2193      1.00000
     71     -66.2043      1.00000
     72     -66.1923      1.00000
     73     -66.1871      1.00000
     74     -66.1424      1.00000
     75     -66.0858      1.00000
     76     -66.0664      1.00000
     77     -66.0264      1.00000
     78     -65.9740      1.00000
     79     -65.9567      1.00000
     80     -65.9280      1.00000
     81     -65.9126      1.00000
     82     -65.9093      1.00000
     83     -65.9054      1.00000
     84     -65.8911      1.00000
     85     -65.8657      1.00000
     86     -65.8519      1.00000
     87     -65.3819      1.00000
     88     -65.3383      1.00000
     89     -65.3322      1.00000
     90     -65.2978      1.00000
     91     -65.2925      1.00000
     92     -65.2504      1.00000
     93     -25.6664      1.00000
     94     -25.3424      1.00000
     95     -24.9565      1.00000
     96     -24.9480      1.00000
     97     -24.9257      1.00000
     98     -24.8683      1.00000
     99     -24.6632      1.00000
    100     -24.6351      1.00000
    101     -24.5194      1.00000
    102     -24.4914      1.00000
    103     -24.3378      1.00000
    104     -24.3066      1.00000
    105     -24.1849      1.00000
    106     -24.1601      1.00000
    107     -23.9024      1.00000
    108     -23.3407      1.00000
    109     -23.2952      1.00000
    110     -23.1531      1.00000
    111     -23.1135      1.00000
    112     -22.9467      1.00000
    113     -22.8657      1.00000
    114     -22.8347      1.00000
    115     -22.7242      1.00000
    116     -22.5983      1.00000
    117     -22.5664      1.00000
    118     -22.5409      1.00000
    119     -22.4728      1.00000
    120     -22.4307      1.00000
    121     -22.3726      1.00000
    122     -22.3276      1.00000
    123     -22.2857      1.00000
    124     -22.2450      1.00000
    125     -22.2329      1.00000
    126     -22.2208      1.00000
    127     -22.2038      1.00000
    128     -22.1659      1.00000
    129     -22.1315      1.00000
    130     -22.0988      1.00000
    131     -22.0144      1.00000
    132     -21.9893      1.00000
    133     -21.9721      1.00000
    134     -21.9668      1.00000
    135     -21.9630      1.00000
    136     -21.9504      1.00000
    137     -21.9414      1.00000
    138     -21.9377      1.00000
    139     -21.9082      1.00000
    140     -21.9011      1.00000
    141     -21.8726      1.00000
    142     -21.8584      1.00000
    143     -21.8405      1.00000
    144     -21.8004      1.00000
    145     -21.7898      1.00000
    146     -21.7599      1.00000
    147     -21.7416      1.00000
    148     -21.7350      1.00000
    149     -21.7128      1.00000
    150     -21.6873      1.00000
    151     -21.6677      1.00000
    152     -21.6386      1.00000
    153     -21.3216      1.00000
    154     -20.7351      1.00000
    155     -20.6770      1.00000
    156     -20.5422      1.00000
    157     -20.4312      1.00000
    158     -20.3800      1.00000
    159     -20.0368      1.00000
    160     -19.9582      1.00000
    161     -19.8042      1.00000
    162     -19.7466      1.00000
    163     -19.6984      1.00000
    164     -19.5301      1.00000
    165     -14.0871      1.00000
    166     -13.2706      1.00000
    167     -13.2275      1.00000
    168     -13.1317      1.00000
    169     -13.0012      1.00000
    170     -12.5808      1.00000
    171     -12.1687      1.00000
    172     -12.1125      1.00000
    173     -12.0643      1.00000
    174     -12.0076      1.00000
    175     -11.7950      1.00000
    176     -11.7897      1.00000
    177     -11.7547      1.00000
    178     -11.5003      1.00000
    179     -11.3856      1.00000
    180     -10.8079      1.00000
    181     -10.7870      1.00000
    182     -10.7731      1.00000
    183     -10.6873      1.00000
    184     -10.4614      1.00000
    185     -10.2919      1.00000
    186     -10.2322      1.00000
    187     -10.1932      1.00000
    188     -10.1304      1.00000
    189     -10.0162      1.00000
    190      -9.9815      1.00000
    191      -9.9332      1.00000
    192      -9.8536      1.00000
    193      -9.7595      1.00000
    194      -9.7356      1.00000
    195      -9.6944      1.00000
    196      -9.5472      1.00000
    197      -9.5194      1.00000
    198      -9.4963      1.00000
    199      -9.3938      1.00000
    200      -9.3421      1.00000
    201      -9.2970      1.00000
    202      -9.2419      1.00000
    203      -9.1494      1.00000
    204      -9.1359      1.00000
    205      -9.0727      1.00000
    206      -9.0180      1.00000
    207      -8.9836      1.00000
    208      -8.9068      1.00000
    209      -8.8899      1.00000
    210      -8.8643      1.00000
    211      -8.8366      1.00000
    212      -8.8267      1.00000
    213      -8.8067      1.00000
    214      -8.7732      1.00000
    215      -8.7111      1.00000
    216      -8.6400      1.00000
    217      -8.5705      1.00000
    218      -8.5308      1.00000
    219      -8.4945      1.00000
    220      -8.4447      1.00000
    221      -8.4269      1.00000
    222      -8.4017      1.00000
    223      -8.2749      1.00000
    224      -8.2204      1.00000
    225      -7.9747      1.00000
    226      -7.9394      1.00000
    227      -7.6196      1.00000
    228      -7.5961      1.00000
    229      -7.3995      1.00000
    230      -7.3742      1.00000
    231      -7.3529      1.00000
    232      -7.3138      1.00000
    233      -7.1596      1.00000
    234      -7.1284      1.00000
    235      -7.0899      1.00000
    236      -7.0291      1.00000
    237      -6.9966      1.00000
    238      -6.9478      1.00000
    239      -6.8308      1.00000
    240      -6.7988      1.00000
    241      -6.7548      1.00000
    242      -6.7073      1.00000
    243      -6.6414      1.00000
    244      -6.6343      1.00000
    245      -6.6077      1.00000
    246      -6.5605      1.00000
    247      -6.5453      1.00000
    248      -6.5154      1.00000
    249      -6.5142      1.00000
    250      -6.4784      1.00000
    251      -6.4740      1.00000
    252      -6.4473      1.00000
    253      -6.4097      1.00000
    254      -6.3835      1.00000
    255      -6.3674      1.00000
    256      -6.3598      1.00000
    257      -6.3402      1.00000
    258      -6.3014      1.00000
    259      -6.2841      1.00000
    260      -6.2630      1.00000
    261      -6.2379      1.00000
    262      -6.1562      1.00000
    263      -6.1236      1.00000
    264      -6.0835      1.00000
    265      -6.0768      1.00000
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    415       6.3476      0.00000
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    417       6.4794      0.00000
    418       6.4970      0.00000
    419       6.5219      0.00000
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    450       7.3963      0.00000
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    478       8.1474      0.00000
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    520       9.4710      0.00000
 Fermi energy:         1.7379475250

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1666      1.00000
      2    -140.1351      1.00000
      3    -139.8627      1.00000
      4    -139.7142      1.00000
      5    -138.3711      1.00000
      6    -137.8627      1.00000
      7    -137.6486      1.00000
      8    -137.5946      1.00000
      9    -113.4420      1.00000
     10    -106.8487      1.00000
     11    -106.8358      1.00000
     12    -106.8238      1.00000
     13    -106.7138      1.00000
     14    -106.7088      1.00000
     15    -106.6360      1.00000
     16    -106.4880      1.00000
     17    -106.4510      1.00000
     18    -106.3308      1.00000
     19    -106.2175      1.00000
     20    -106.1713      1.00000
     21    -106.1565      1.00000
     22    -105.6108      1.00000
     23    -105.5634      1.00000
     24     -94.4190      1.00000
     25     -94.3987      1.00000
     26     -94.3846      1.00000
     27     -94.3710      1.00000
     28     -94.3360      1.00000
     29     -94.3032      1.00000
     30     -94.1045      1.00000
     31     -94.0929      1.00000
     32     -94.0471      1.00000
     33     -93.9524      1.00000
     34     -93.9419      1.00000
     35     -93.8971      1.00000
     36     -92.6108      1.00000
     37     -92.5865      1.00000
     38     -92.5635      1.00000
     39     -92.1124      1.00000
     40     -92.0659      1.00000
     41     -92.0543      1.00000
     42     -91.9091      1.00000
     43     -91.8520      1.00000
     44     -91.8466      1.00000
     45     -91.8362      1.00000
     46     -91.7911      1.00000
     47     -91.7808      1.00000
     48     -69.3732      1.00000
     49     -69.3395      1.00000
     50     -69.2872      1.00000
     51     -66.5892      1.00000
     52     -66.5828      1.00000
     53     -66.5762      1.00000
     54     -66.5675      1.00000
     55     -66.5651      1.00000
     56     -66.5623      1.00000
     57     -66.5507      1.00000
     58     -66.5451      1.00000
     59     -66.5434      1.00000
     60     -66.4542      1.00000
     61     -66.4524      1.00000
     62     -66.4480      1.00000
     63     -66.4400      1.00000
     64     -66.4273      1.00000
     65     -66.4198      1.00000
     66     -66.3910      1.00000
     67     -66.3640      1.00000
     68     -66.3385      1.00000
     69     -66.2424      1.00000
     70     -66.2193      1.00000
     71     -66.2043      1.00000
     72     -66.1923      1.00000
     73     -66.1871      1.00000
     74     -66.1423      1.00000
     75     -66.0857      1.00000
     76     -66.0664      1.00000
     77     -66.0263      1.00000
     78     -65.9739      1.00000
     79     -65.9567      1.00000
     80     -65.9280      1.00000
     81     -65.9126      1.00000
     82     -65.9093      1.00000
     83     -65.9054      1.00000
     84     -65.8911      1.00000
     85     -65.8657      1.00000
     86     -65.8519      1.00000
     87     -65.3819      1.00000
     88     -65.3382      1.00000
     89     -65.3322      1.00000
     90     -65.2978      1.00000
     91     -65.2925      1.00000
     92     -65.2503      1.00000
     93     -25.6661      1.00000
     94     -25.3421      1.00000
     95     -24.9561      1.00000
     96     -24.9473      1.00000
     97     -24.9254      1.00000
     98     -24.8682      1.00000
     99     -24.6610      1.00000
    100     -24.6335      1.00000
    101     -24.5182      1.00000
    102     -24.4895      1.00000
    103     -24.3377      1.00000
    104     -24.3066      1.00000
    105     -24.1849      1.00000
    106     -24.1601      1.00000
    107     -23.9023      1.00000
    108     -23.3401      1.00000
    109     -23.2951      1.00000
    110     -23.1510      1.00000
    111     -23.1126      1.00000
    112     -22.9459      1.00000
    113     -22.8656      1.00000
    114     -22.8344      1.00000
    115     -22.7232      1.00000
    116     -22.5965      1.00000
    117     -22.5646      1.00000
    118     -22.5402      1.00000
    119     -22.4705      1.00000
    120     -22.4286      1.00000
    121     -22.3724      1.00000
    122     -22.3275      1.00000
    123     -22.2729      1.00000
    124     -22.2427      1.00000
    125     -22.2315      1.00000
    126     -22.2203      1.00000
    127     -22.2037      1.00000
    128     -22.1657      1.00000
    129     -22.1314      1.00000
    130     -22.0920      1.00000
    131     -22.0135      1.00000
    132     -21.9888      1.00000
    133     -21.9714      1.00000
    134     -21.9665      1.00000
    135     -21.9628      1.00000
    136     -21.9455      1.00000
    137     -21.9404      1.00000
    138     -21.9372      1.00000
    139     -21.9077      1.00000
    140     -21.8989      1.00000
    141     -21.8724      1.00000
    142     -21.8579      1.00000
    143     -21.8404      1.00000
    144     -21.8003      1.00000
    145     -21.7881      1.00000
    146     -21.7570      1.00000
    147     -21.7413      1.00000
    148     -21.7350      1.00000
    149     -21.7126      1.00000
    150     -21.6873      1.00000
    151     -21.6677      1.00000
    152     -21.6386      1.00000
    153     -21.2650      1.00000
    154     -20.7349      1.00000
    155     -20.6409      1.00000
    156     -20.5421      1.00000
    157     -20.4311      1.00000
    158     -20.3758      1.00000
    159     -20.0367      1.00000
    160     -19.9578      1.00000
    161     -19.8041      1.00000
    162     -19.7465      1.00000
    163     -19.6983      1.00000
    164     -19.5299      1.00000
    165     -14.0866      1.00000
    166     -13.2690      1.00000
    167     -13.2272      1.00000
    168     -13.1308      1.00000
    169     -13.0006      1.00000
    170     -12.5801      1.00000
    171     -12.1677      1.00000
    172     -12.1122      1.00000
    173     -12.0638      1.00000
    174     -12.0059      1.00000
    175     -11.7949      1.00000
    176     -11.7892      1.00000
    177     -11.7543      1.00000
    178     -11.5002      1.00000
    179     -11.3855      1.00000
    180     -10.8072      1.00000
    181     -10.7851      1.00000
    182     -10.7725      1.00000
    183     -10.6868      1.00000
    184     -10.4597      1.00000
    185     -10.2901      1.00000
    186     -10.2307      1.00000
    187     -10.1920      1.00000
    188     -10.1296      1.00000
    189     -10.0153      1.00000
    190      -9.9808      1.00000
    191      -9.9310      1.00000
    192      -9.8524      1.00000
    193      -9.7589      1.00000
    194      -9.7349      1.00000
    195      -9.6928      1.00000
    196      -9.5465      1.00000
    197      -9.5183      1.00000
    198      -9.4957      1.00000
    199      -9.3929      1.00000
    200      -9.3418      1.00000
    201      -9.2959      1.00000
    202      -9.2403      1.00000
    203      -9.1479      1.00000
    204      -9.1351      1.00000
    205      -9.0719      1.00000
    206      -9.0168      1.00000
    207      -8.9832      1.00000
    208      -8.9057      1.00000
    209      -8.8895      1.00000
    210      -8.8639      1.00000
    211      -8.8347      1.00000
    212      -8.8259      1.00000
    213      -8.8064      1.00000
    214      -8.7729      1.00000
    215      -8.7109      1.00000
    216      -8.6395      1.00000
    217      -8.5700      1.00000
    218      -8.5297      1.00000
    219      -8.4933      1.00000
    220      -8.4436      1.00000
    221      -8.4265      1.00000
    222      -8.4002      1.00000
    223      -8.2736      1.00000
    224      -8.2200      1.00000
    225      -7.9539      1.00000
    226      -7.9359      1.00000
    227      -7.6117      1.00000
    228      -7.5952      1.00000
    229      -7.3977      1.00000
    230      -7.3700      1.00000
    231      -7.3503      1.00000
    232      -7.3119      1.00000
    233      -7.1545      1.00000
    234      -7.1254      1.00000
    235      -7.0823      1.00000
    236      -7.0275      1.00000
    237      -6.9933      1.00000
    238      -6.9462      1.00000
    239      -6.8304      1.00000
    240      -6.7981      1.00000
    241      -6.7368      1.00000
    242      -6.7024      1.00000
    243      -6.6339      1.00000
    244      -6.6305      1.00000
    245      -6.6052      1.00000
    246      -6.5579      1.00000
    247      -6.5419      1.00000
    248      -6.5141      1.00000
    249      -6.5129      1.00000
    250      -6.4781      1.00000
    251      -6.4728      1.00000
    252      -6.4469      1.00000
    253      -6.4082      1.00000
    254      -6.3816      1.00000
    255      -6.3663      1.00000
    256      -6.3584      1.00000
    257      -6.3398      1.00000
    258      -6.3008      1.00000
    259      -6.2837      1.00000
    260      -6.2597      1.00000
    261      -6.2361      1.00000
    262      -6.1552      1.00000
    263      -6.1228      1.00000
    264      -6.0811      1.00000
    265      -6.0739      1.00000
    266      -5.9545      1.00000
    267      -5.9262      1.00000
    268      -5.8703      1.00000
    269      -5.8531      1.00000
    270      -5.8397      1.00000
    271      -5.8305      1.00000
    272      -5.8107      1.00000
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    276      -5.7020      1.00000
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    280      -5.4768      1.00000
    281      -5.4542      1.00000
    282      -5.4326      1.00000
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    285      -5.3803      1.00000
    286      -5.3480      1.00000
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    289      -5.3125      1.00000
    290      -5.2850      1.00000
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    293      -5.2278      1.00000
    294      -5.1861      1.00000
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    297      -5.1203      1.00000
    298      -5.1117      1.00000
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    300      -5.0883      1.00000
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    306      -4.9912      1.00000
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    311      -4.8471      1.00000
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    315      -4.6355      1.00000
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    320      -4.4903      1.00000
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    332      -4.1508      1.00000
    333      -4.1111      1.00000
    334      -4.0901      1.00000
    335      -4.0679      1.00000
    336      -4.0344      1.00000
    337      -4.0265      1.00000
    338      -4.0147      1.00000
    339      -4.0086      1.00000
    340      -3.9858      1.00000
    341      -3.9736      1.00000
    342      -3.9275      1.00000
    343      -3.9143      1.00000
    344      -3.8928      1.00000
    345      -3.8677      1.00000
    346      -3.8499      1.00000
    347      -3.8297      1.00000
    348      -3.8230      1.00000
    349      -3.7973      1.00000
    350      -3.7908      1.00000
    351      -3.7714      1.00000
    352      -3.7299      1.00000
    353      -3.6856      1.00000
    354      -3.6429      1.00000
    355      -3.6091      1.00000
    356      -3.5935      1.00000
    357      -3.5505      1.00000
    358      -3.5259      1.00000
    359      -3.4974      1.00000
    360      -3.4870      1.00000
    361      -3.4384      1.00000
    362      -3.4282      1.00000
    363      -3.3841      1.00000
    364      -3.3585      1.00000
    365      -3.3394      1.00000
    366      -3.3163      1.00000
    367      -3.2960      1.00000
    368      -3.2446      1.00000
    369      -3.2250      1.00000
    370      -3.1740      1.00000
    371      -3.0237      1.00000
    372      -2.9176      1.00000
    373      -2.8671      1.00000
    374      -2.7509      1.00000
    375      -2.6497      1.00000
    376      -2.6066      1.00000
    377      -2.5896      1.00000
    378      -2.5104      1.00000
    379      -2.1956      1.00000
    380      -2.1121      1.00000
    381       0.0533      1.00000
    382       0.1003      1.00000
    383       0.1129      1.00000
    384       0.1755      1.00000
    385       0.3814      1.00000
    386       2.5653      0.00000
    387       3.4492      0.00000
    388       4.0791      0.00000
    389       4.1658      0.00000
    390       4.5708      0.00000
    391       4.6669      0.00000
    392       4.7311      0.00000
    393       4.7770      0.00000
    394       4.9063      0.00000
    395       5.1163      0.00000
    396       5.1941      0.00000
    397       5.2807      0.00000
    398       5.3048      0.00000
    399       5.3701      0.00000
    400       5.3960      0.00000
    401       5.5016      0.00000
    402       5.5068      0.00000
    403       5.5906      0.00000
    404       5.6051      0.00000
    405       5.6551      0.00000
    406       5.7481      0.00000
    407       5.9426      0.00000
    408       6.0374      0.00000
    409       6.0983      0.00000
    410       6.1577      0.00000
    411       6.1977      0.00000
    412       6.2617      0.00000
    413       6.2949      0.00000
    414       6.3169      0.00000
    415       6.3756      0.00000
    416       6.4224      0.00000
    417       6.4975      0.00000
    418       6.5061      0.00000
    419       6.5377      0.00000
    420       6.5762      0.00000
    421       6.6083      0.00000
    422       6.6458      0.00000
    423       6.6915      0.00000
    424       6.7409      0.00000
    425       6.7642      0.00000
    426       6.8110      0.00000
    427       6.8155      0.00000
    428       6.8394      0.00000
    429       6.8674      0.00000
    430       6.8979      0.00000
    431       6.9164      0.00000
    432       6.9250      0.00000
    433       6.9465      0.00000
    434       6.9563      0.00000
    435       7.0009      0.00000
    436       7.0172      0.00000
    437       7.0481      0.00000
    438       7.0660      0.00000
    439       7.1024      0.00000
    440       7.1272      0.00000
    441       7.1438      0.00000
    442       7.1885      0.00000
    443       7.1974      0.00000
    444       7.2273      0.00000
    445       7.2749      0.00000
    446       7.3139      0.00000
    447       7.3205      0.00000
    448       7.3417      0.00000
    449       7.3690      0.00000
    450       7.4190      0.00000
    451       7.4417      0.00000
    452       7.4566      0.00000
    453       7.4965      0.00000
    454       7.5195      0.00000
    455       7.5444      0.00000
    456       7.5734      0.00000
    457       7.6024      0.00000
    458       7.6427      0.00000
    459       7.6475      0.00000
    460       7.6655      0.00000
    461       7.6904      0.00000
    462       7.7371      0.00000
    463       7.7608      0.00000
    464       7.7690      0.00000
    465       7.8020      0.00000
    466       7.8204      0.00000
    467       7.8531      0.00000
    468       7.8659      0.00000
    469       7.8820      0.00000
    470       7.9528      0.00000
    471       7.9609      0.00000
    472       7.9891      0.00000
    473       8.0383      0.00000
    474       8.0453      0.00000
    475       8.0901      0.00000
    476       8.1143      0.00000
    477       8.1210      0.00000
    478       8.1647      0.00000
    479       8.1804      0.00000
    480       8.2516      0.00000
    481       8.2694      0.00000
    482       8.2835      0.00000
    483       8.2851      0.00000
    484       8.3146      0.00000
    485       8.3664      0.00000
    486       8.3902      0.00000
    487       8.4512      0.00000
    488       8.4616      0.00000
    489       8.4830      0.00000
    490       8.5381      0.00000
    491       8.5909      0.00000
    492       8.6103      0.00000
    493       8.6198      0.00000
    494       8.6622      0.00000
    495       8.6999      0.00000
    496       8.7543      0.00000
    497       8.7631      0.00000
    498       8.7806      0.00000
    499       8.8021      0.00000
    500       8.8388      0.00000
    501       8.8502      0.00000
    502       8.8936      0.00000
    503       8.9199      0.00000
    504       8.9401      0.00000
    505       8.9512      0.00000
    506       8.9783      0.00000
    507       8.9978      0.00000
    508       9.0252      0.00000
    509       9.0714      0.00000
    510       9.1367      0.00000
    511       9.1778      0.00000
    512       9.2103      0.00000
    513       9.2471      0.00000
    514       9.2772      0.00000
    515       9.2995      0.00000
    516       9.3193      0.00000
    517       9.3288      0.00000
    518       9.4031      0.00000
    519       9.4161      0.00000
    520       9.4822      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.961  15.982 -16.262  -0.008   0.010   0.009  -0.008   0.009
 15.982   3.729  -6.560   0.009  -0.001  -0.005   0.010  -0.000
-16.262  -6.560  15.469  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.969  -0.003   0.004 -63.622  -0.002
  0.010  -0.001   0.002  -0.003 -73.022  -0.009  -0.002 -63.669
  0.009  -0.005   0.006   0.004  -0.009 -72.979   0.003  -0.008
 -0.008   0.010  -0.004 -63.622  -0.002   0.003 -55.526  -0.002
  0.009  -0.000   0.002  -0.002 -63.669  -0.008  -0.002 -55.567
  0.007  -0.005   0.005   0.003  -0.008 -63.631   0.002  -0.006
 -0.040  -0.017   0.055   8.729  -0.001   0.004   5.129  -0.001
 -0.001  -0.004   0.012  -0.001   8.714  -0.006  -0.001   5.129
  0.016   0.006  -0.008   0.004  -0.006   8.732   0.010  -0.005
  0.001  -0.003  -0.038   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.015
 -0.032   0.002  -0.028   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.002  -0.005   0.001   0.010   0.006   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.011   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.013
  0.011  -0.009   0.050  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.005
 -0.009  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.001  -0.001  -0.012   0.002  -0.002  -0.011
  0.003   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.008   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.018   0.018  -0.008   0.034   0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002   0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.004  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.003   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.000   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.929  15.942 -16.258   0.012   0.011  -0.004   0.012   0.009
 15.942   3.751  -6.496  -0.002  -0.001   0.003  -0.003  -0.000
-16.258  -6.496  15.854   0.040   0.004  -0.022   0.023   0.004
  0.012  -0.002   0.040 -72.880  -0.002   0.016 -63.541  -0.001
  0.011  -0.001   0.004  -0.002 -72.899  -0.004  -0.001 -63.574
 -0.004   0.003  -0.022   0.016  -0.004 -72.876   0.004  -0.004
  0.012  -0.003   0.023 -63.541  -0.001   0.004 -55.451  -0.000
  0.009  -0.000   0.004  -0.001 -63.574  -0.004  -0.000 -55.492
 -0.005   0.004  -0.011   0.004  -0.004 -63.549  -0.004  -0.003
  0.021   0.003  -0.049   8.665  -0.008   0.101   5.064  -0.008
  0.002  -0.003   0.008  -0.008   8.821   0.003  -0.008   5.239
 -0.019  -0.006   0.040   0.101   0.003   8.773   0.111   0.004
  0.010  -0.052   0.060  -0.013  -0.001  -0.004  -0.010  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.018  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.006
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.034   0.005  -0.000   0.014   0.007  -0.000
 -0.087   0.027   0.117   0.012   0.001   0.001   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.041   0.014   0.062   0.002   0.001  -0.005   0.002   0.001
  0.155   0.065  -0.032  -0.032  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.012   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.003   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.080   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.099  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.112   0.031   0.019  -0.120  -0.034  -0.021   0.005   0.001  -0.001   0.238  -0.014   0.165   0.007
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.681   0.018  -0.375  -0.742  -0.018   0.401   0.021   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.031  -0.000   0.018   2.033  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.375  -0.007   2.262   0.401   0.008  -0.295  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.020
 -0.001  -0.120   0.003  -0.742  -0.018   0.401   0.812   0.019  -0.428  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.021  -0.002   0.401   0.008  -0.295  -0.428  -0.009   0.335   0.011   0.000  -0.009  -0.078   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.021   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.238  -0.000  -0.079   0.005   0.072   0.086  -0.006  -0.078  -0.003   0.000   0.002   1.936   0.007  -0.049  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.041  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.007   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.137  -0.000  -0.038   0.009   0.060   0.042  -0.010  -0.066  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.057  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.005   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.034   0.001  -0.021  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.004  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.030   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.005  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.001  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.035  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.005   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.426   0.014  -0.206  -0.464  -0.016   0.225   0.013   0.000  -0.006  -0.216   0.016  -0.146  -0.015
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.426  -0.001   0.247   0.011  -0.113  -0.276  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.014   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.276  -0.012   0.130   0.308   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.102   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.001   0.225  -0.001   0.130   0.006  -0.071  -0.148  -0.007   0.077   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.102   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.015   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.104  -0.004  -0.006   0.113   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2617: real time      0.2624
    STRESS:  cpu time      2.8464: real time      2.8531
    FORCOR:  cpu time      0.4409: real time      0.4420
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   963.47018   963.47018   963.47018
  Ewald    -951.89037  -733.10187 -1916.23529   898.82620   373.79438   444.03340
  Hartree 22224.71912 22346.74044 21281.57898   891.81508   354.50059   383.90572
  E(xc)   -4580.94930 -4581.03146 -4580.34181     0.29541    -0.18207     0.26367
  Local  -36630.35516-36966.48788-34728.27698 -1799.66380  -723.76356  -826.26782
  n-local   426.58609   429.58841   418.56772    -1.55516     9.29317     2.35400
  augment  3761.47036  3759.72057  3762.88364     2.50136    -0.60358     0.34858
  Kinetic 14787.77645 14782.12679 14799.30970     7.81546   -12.96173    -4.65206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.82739     1.02519     0.95613     0.03455     0.07721    -0.01452
  in kB       0.55796     0.69135     0.64479     0.02330     0.05207    -0.00979
  external pressure =        0.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.83
      direct lattice vectors                 reciprocal lattice vectors
    13.717127149  0.082480652  0.028483637     0.072650418  0.041883083 -0.000335620
    -6.792396042 11.782310398  0.027033648    -0.000507896  0.084580959 -0.000330675
     0.034538262  0.057481047 14.649618033    -0.000140319 -0.000237516  0.068262428

  length of vectors
    13.717404696 13.600007835 14.649771516     0.083859337  0.084583130  0.068262986


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.789E+03 -.514E+03   0.115E+04 -.796E+03 0.513E+03   -.162E+01 0.667E+01 0.831E+00
   -.461E+02 0.198E+03 -.285E+03   0.480E+02 -.193E+03 0.287E+03   -.193E+01 -.499E+01 -.143E+01
   -.258E+03 0.181E+03 -.996E+02   0.263E+03 -.173E+03 0.102E+03   -.513E+01 -.845E+01 -.216E+01
   0.251E+03 -.154E+03 0.158E+03   -.256E+03 0.146E+03 -.160E+03   0.538E+01 0.823E+01 0.202E+01
   0.201E+03 -.148E+03 0.239E+03   -.205E+03 0.142E+03 -.239E+03   0.359E+01 0.523E+01 -.108E+00
   0.228E+03 -.163E+03 0.239E+03   -.231E+03 0.156E+03 -.237E+03   0.310E+01 0.751E+01 -.170E+01
   0.299E+03 -.949E+02 0.280E+03   -.302E+03 0.888E+02 -.278E+03   0.330E+01 0.617E+01 -.241E+01
   -.115E+03 -.115E+03 -.423E+03   0.117E+03 0.121E+03 0.424E+03   -.173E+01 -.609E+01 -.679E+00
   -.277E+03 0.159E+03 -.175E+03   0.280E+03 -.152E+03 0.173E+03   -.302E+01 -.757E+01 0.140E+01
   -.189E+03 -.117E+03 0.813E+02   0.189E+03 0.115E+03 -.805E+02   0.439E+00 0.171E+01 -.791E+00
   0.284E+03 -.428E+02 0.107E+03   -.284E+03 0.426E+02 -.107E+03   -.143E-01 0.228E+00 -.430E+00
   -.615E+02 0.130E+03 0.666E+02   0.587E+02 -.132E+03 -.691E+02   0.279E+01 0.226E+01 0.247E+01
   -.292E+03 0.391E+02 -.153E+03   0.292E+03 -.387E+02 0.152E+03   0.384E+00 -.415E+00 0.729E+00
   0.706E+02 -.190E+03 -.151E+03   -.664E+02 0.193E+03 0.154E+03   -.426E+01 -.343E+01 -.311E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.898E+00 -.147E+01 0.112E+01
   -.522E+02 0.284E+03 0.185E+03   0.460E+02 -.282E+03 -.189E+03   0.623E+01 -.189E+01 0.351E+01
   -.514E+02 -.365E+03 0.393E+03   0.536E+02 0.361E+03 -.389E+03   -.215E+01 0.437E+01 -.397E+01
   -.255E+03 -.144E+03 0.276E+03   0.257E+03 0.143E+03 -.269E+03   -.209E+01 0.623E+00 -.765E+01
   0.339E+01 0.356E+03 0.247E+03   -.518E+01 -.348E+03 -.249E+03   0.178E+01 -.853E+01 0.139E+01
   0.356E+01 -.361E+03 -.267E+03   -.224E+01 0.354E+03 0.268E+03   -.133E+01 0.680E+01 -.446E+00
   0.206E+03 0.140E+03 -.288E+03   -.209E+03 -.140E+03 0.281E+03   0.266E+01 -.614E+00 0.761E+01
   0.838E+01 -.308E+03 -.986E+02   -.204E+01 0.305E+03 0.102E+03   -.638E+01 0.291E+01 -.340E+01
   0.278E+03 0.236E+03 -.107E+03   -.281E+03 -.233E+03 0.987E+02   0.385E+01 -.271E+01 0.861E+01
   -.133E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.841E+02   -.220E+00 -.489E+00 -.376E+00
   -.148E+02 -.122E+03 -.128E+03   0.148E+02 0.120E+03 0.132E+03   0.156E-01 0.164E+01 -.464E+01
   0.151E+03 0.396E+02 -.113E+03   -.154E+03 -.399E+02 0.110E+03   0.349E+01 0.312E+00 0.262E+01
   0.137E+03 0.493E+02 -.459E+02   -.139E+03 -.474E+02 0.420E+02   0.239E+01 -.199E+01 0.411E+01
   0.109E+03 -.112E+02 -.611E+02   -.107E+03 0.130E+02 0.586E+02   -.172E+01 -.180E+01 0.259E+01
   -.158E+02 -.162E+03 -.951E+01   0.171E+02 0.161E+03 0.129E+02   -.138E+01 0.139E+01 -.356E+01
   -.966E+02 0.728E+02 -.827E+02   0.961E+02 -.724E+02 0.824E+02   0.501E+00 -.395E+00 0.328E+00
   0.798E+02 0.151E+03 0.140E+03   -.812E+02 -.150E+03 -.145E+03   0.151E+01 -.496E+00 0.470E+01
   -.128E+03 -.389E+02 0.785E+02   0.131E+03 0.378E+02 -.746E+02   -.214E+01 0.117E+01 -.410E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.299E+00 -.168E+01 0.458E+01
   0.347E+01 0.927E+02 0.557E+02   -.342E+01 -.932E+02 -.561E+02   -.674E-01 0.571E+00 0.432E+00
   -.152E+03 -.398E+02 0.108E+03   0.156E+03 0.401E+02 -.105E+03   -.357E+01 -.313E+00 -.259E+01
   0.985E+02 -.769E+02 0.620E+02   -.978E+02 0.766E+02 -.617E+02   -.699E+00 0.275E+00 -.317E+00
   -.920E+02 0.201E+02 0.398E+02   0.903E+02 -.221E+02 -.367E+02   0.181E+01 0.202E+01 -.318E+01
   -.163E+03 0.162E+02 -.226E+03   0.167E+03 -.413E+02 0.240E+03   -.402E+01 0.251E+02 -.145E+02
   -.134E+03 0.226E+01 -.297E+03   0.134E+03 -.310E+02 0.312E+03   -.712E+00 0.288E+02 -.154E+02
   0.210E+03 -.131E+03 -.356E+03   -.202E+03 0.142E+03 0.382E+03   -.772E+01 -.114E+02 -.261E+02
   -.244E+03 -.228E+02 0.254E+03   0.265E+03 0.239E+02 -.261E+03   -.211E+02 -.116E+01 0.756E+01
   0.261E+03 -.442E+02 0.306E+03   -.269E+03 0.729E+02 -.317E+03   0.843E+01 -.288E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.135E+03 0.252E+03   -.995E+01 -.154E+02 -.211E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.273E+02 0.979E+01 0.960E+00
   0.455E+02 -.202E+03 -.264E+03   -.249E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.200E+02 0.208E+03   -.155E+03 0.445E+02 -.223E+03   0.263E+01 -.245E+02 0.157E+02
   0.126E+03 -.283E+01 0.298E+03   -.127E+03 0.317E+02 -.314E+03   0.966E+00 -.290E+02 0.162E+02
   -.144E+03 0.276E+02 -.598E+02   0.149E+03 -.572E+02 0.649E+02   -.578E+01 0.297E+02 -.511E+01
   -.218E+03 0.209E+02 0.184E+03   0.238E+03 -.177E+02 -.185E+03   -.199E+02 -.319E+01 0.951E+00
   0.231E+03 -.774E+02 -.149E+03   -.250E+03 0.766E+02 0.146E+03   0.190E+02 0.875E+00 0.318E+01
   -.149E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.104E+02 0.162E+02 0.205E+02
   0.214E+03 0.250E+02 -.211E+03   -.235E+03 -.259E+02 0.219E+03   0.212E+02 0.971E+00 -.792E+01
   -.316E+02 0.209E+03 0.252E+03   0.106E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.767E+02 0.134E+03 -.131E+03   -.104E+03 -.124E+03 0.132E+03   0.271E+02 -.102E+02 -.300E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.157E+03 -.365E+03   0.708E+01 0.130E+02 0.258E+02
   -.189E+03 -.278E+03 0.800E+02   0.182E+03 0.308E+03 -.721E+02   0.753E+01 -.297E+02 -.797E+01
   -.172E+03 -.296E+03 0.277E+02   0.164E+03 0.329E+03 -.218E+02   0.775E+01 -.332E+02 -.584E+01
   0.403E+03 -.558E+02 -.319E+02   -.430E+03 0.418E+02 0.454E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.819E+02 -.365E+03 0.237E+03   0.668E+02 0.392E+03 -.237E+03   0.152E+02 -.272E+02 -.275E-01
   0.389E+03 -.182E+03 0.244E+02   -.416E+03 0.181E+03 -.920E+01   0.273E+02 0.470E+00 -.152E+02
   -.180E+03 0.140E+03 -.244E+03   0.189E+03 -.149E+03 0.255E+03   -.995E+01 0.851E+01 -.112E+02
   0.408E+03 -.185E+03 0.771E+02   -.440E+03 0.181E+03 -.687E+02   0.320E+02 0.461E+01 -.844E+01
   -.642E+02 0.288E+03 0.314E+02   0.849E+02 -.292E+03 -.161E+02   -.207E+02 0.471E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.202E+03 0.335E+03 -.184E+03   0.118E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.889E+02   0.378E+03 -.243E+03 0.774E+02   -.315E+02 -.151E+01 0.115E+02
   0.169E+03 -.242E+03 0.191E+03   -.176E+03 0.253E+03 -.205E+03   0.691E+01 -.107E+02 0.140E+02
   0.664E+02 -.283E+03 -.572E+02   -.871E+02 0.288E+03 0.428E+02   0.207E+02 -.417E+01 0.145E+02
   -.410E+03 0.523E+02 0.113E+02   0.437E+03 -.379E+02 -.242E+02   -.274E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.207E+02   0.412E+03 -.205E+03 -.376E+02   -.270E+02 -.730E-04 0.170E+02
   0.182E+03 0.342E+03 -.460E+02   -.166E+03 -.369E+03 0.457E+02   -.163E+02 0.276E+02 0.296E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.782E+01 0.312E+02 0.593E+01
   0.160E+03 0.307E+03 -.515E+02   -.152E+03 -.340E+03 0.469E+02   -.855E+01 0.325E+02 0.464E+01
   0.700E+02 -.141E+03 -.332E+03   -.482E+02 0.147E+03 0.355E+03   -.219E+02 -.614E+01 -.239E+02
   0.517E+02 -.222E+03 -.366E+03   -.287E+02 0.233E+03 0.387E+03   -.231E+02 -.108E+02 -.211E+02
   0.846E+02 0.101E+03 -.336E+03   -.952E+02 -.799E+02 0.353E+03   0.107E+02 -.215E+02 -.180E+02
   -.202E+02 0.278E+03 0.360E+03   -.332E+01 -.294E+03 -.384E+03   0.235E+02 0.162E+02 0.245E+02
   -.109E+03 -.173E+03 0.268E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.203E+02 0.107E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.222E+02 -.137E+02
   -.879E+02 0.106E+03 0.292E+03   0.670E+02 -.112E+03 -.317E+03   0.210E+02 0.596E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.222E+03   0.203E+02 -.146E+02 -.108E+02
   -.122E+03 -.102E+03 0.187E+03   0.142E+03 0.871E+02 -.198E+03   -.197E+02 0.152E+02 0.106E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.886E+02 -.347E+03   -.122E+02 0.206E+02 0.187E+02
   -.408E+01 -.292E+03 -.245E+03   0.266E+02 0.306E+03 0.271E+03   -.226E+02 -.136E+02 -.260E+02
   -.513E+02 0.247E+03 0.349E+03   0.281E+02 -.259E+03 -.369E+03   0.232E+02 0.124E+02 0.208E+02
   0.220E+03 -.895E+02 0.400E+03   -.232E+03 0.866E+02 -.422E+03   0.119E+02 0.283E+01 0.216E+02
   -.652E+02 0.370E+02 -.493E+03   0.728E+02 -.351E+02 0.513E+03   -.760E+01 -.195E+01 -.207E+02
   0.209E+03 -.781E+02 0.345E+03   -.220E+03 0.762E+02 -.360E+03   0.106E+02 0.186E+01 0.150E+02
   0.188E+03 -.249E+02 0.280E+03   -.184E+03 0.454E+02 -.302E+03   -.381E+01 -.206E+02 0.224E+02
   -.184E+03 0.172E+02 -.300E+03   0.179E+03 -.369E+02 0.323E+03   0.444E+01 0.198E+02 -.226E+02
   -.235E+03 0.990E+02 -.377E+03   0.247E+03 -.963E+02 0.399E+03   -.119E+02 -.267E+01 -.223E+02
   0.135E+03 -.245E+03 -.982E+02   -.140E+03 0.258E+03 0.780E+02   0.438E+01 -.135E+02 0.203E+02
   0.136E+03 -.286E+03 -.211E+03   -.142E+03 0.303E+03 0.203E+03   0.572E+01 -.169E+02 0.754E+01
   0.147E+03 0.282E+03 -.706E+02   -.147E+03 -.298E+03 0.446E+02   -.876E-02 0.164E+02 0.261E+02
   -.306E+03 -.233E+03 0.596E+02   0.323E+03 0.233E+03 -.668E+02   -.176E+02 -.674E-01 0.720E+01
   0.171E+03 0.362E+03 0.153E+02   -.175E+03 -.388E+03 -.390E+02   0.447E+01 0.258E+02 0.238E+02
   0.979E+02 0.275E+03 -.506E+02   -.975E+02 -.298E+03 0.281E+02   -.438E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.404E+03 -.877E+02 0.833E+02   -.255E+02 0.824E+01 0.183E+02
   -.427E+03 0.507E+02 0.124E+03   0.444E+03 -.548E+02 -.130E+03   -.173E+02 0.412E+01 0.674E+01
   0.811E+02 -.374E+03 -.141E+03   -.789E+02 0.397E+03 0.133E+03   -.229E+01 -.240E+02 0.792E+01
   0.405E+03 -.593E+02 -.109E+03   -.423E+03 0.635E+02 0.116E+03   0.182E+02 -.422E+01 -.720E+01
   0.224E+02 0.341E+03 0.189E+03   -.227E+02 -.358E+03 -.181E+03   0.304E+00 0.173E+02 -.764E+01
   0.543E+03 -.645E+01 -.405E+02   -.569E+03 0.887E+01 0.474E+02   0.257E+02 -.243E+01 -.688E+01
   0.377E+03 -.702E+02 0.721E+02   -.402E+03 0.775E+02 -.536E+02   0.251E+02 -.729E+01 -.185E+02
   -.136E+03 0.231E+03 0.664E+02   0.138E+03 -.244E+03 -.459E+02   -.291E+01 0.124E+02 -.206E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.604E+01 0.157E+02 -.776E+01
   -.164E+03 -.370E+03 -.280E+01   0.168E+03 0.397E+03 0.264E+02   -.413E+01 -.272E+02 -.236E+02
   -.858E+02 -.281E+03 -.152E+01   0.856E+02 0.306E+03 0.244E+02   0.174E+00 -.242E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   0.628E-02 -.155E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.949E+01 0.190E+00 -.425E+01   0.199E-12 0.284E-12 0.128E-12   0.925E+01 -.151E-01 0.467E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86639      5.85103      9.74717         0.056958      0.016192     -0.010982
      1.55238      5.21037     11.33371        -0.003711      0.003269     -0.009934
      8.40128      1.30870      6.44335        -0.000809      0.010463      0.004796
     -1.48028     10.64063      8.25402        -0.019086      0.008863      0.030182
      5.40333      6.71218      3.31549         0.003301      0.007982      0.016215
     -3.00410      7.97426      8.14444         0.003115     -0.003311     -0.015897
      3.74710      4.04976      3.36394        -0.034241      0.039798      0.014584
      3.17755      7.83479     11.28036        -0.007508     -0.012713      0.001233
      9.91091      3.96920      6.58184        -0.001047     -0.000944      0.002629
     -3.63163     11.81571     13.14112         0.003722      0.011217     -0.025388
     -1.51139      2.73565     13.06278         0.003046      0.002171      0.000918
      5.39323      9.15802     13.16889        -0.009514     -0.006063      0.016657
      8.45950      9.18641      1.63087        -0.004675      0.000200      0.007504
      1.57307      2.77005      1.45092         0.002355      0.006896     -0.001958
     10.59130      0.09775      1.55053         0.007774     -0.004214      0.003273
     -1.50838      5.24259      8.19883         0.009504     -0.019853      0.010571
      3.11982      7.82463      8.21022         0.008330     -0.022038     -0.012848
      9.97088      3.92200      3.41889         0.002456      0.008655     -0.010106
      5.29238      1.31722      3.41049        -0.006670      0.023267      0.021805
      1.66521     10.61426     11.25021        -0.008223     -0.024140      0.017018
     -3.02233      7.99923     11.29332         0.010701      0.007410      0.018023
      8.41466      6.69908      6.51211        -0.031226      0.007541     -0.005933
      3.74566      4.08233      6.36767        -0.014785      0.003988      0.013749
     -1.49285      2.67720      1.61032         0.001698     -0.019417     -0.005849
     -1.41496     10.69659     11.38057         0.006018      0.015191      0.014349
     -1.46208      5.26649     11.40549         0.011992     -0.037726     -0.011749
      5.34168      1.30581      6.49121        -0.037149      0.055231      0.025414
      5.40052      9.13777      1.63242        -0.008887      0.005945      0.003683
      5.38214      6.78040      6.37816         0.012695     -0.017758      0.004311
     -3.68144     11.77121      1.54451        -0.017138     -0.016135     -0.007057
      1.51029      5.18340      8.20869         0.030731     -0.014708     -0.004815
      1.58123     10.64867      8.19754        -0.005061      0.007194      0.003080
      8.37040      1.23436      3.31091         0.037780     -0.013730     -0.009483
      8.45735      9.23017     13.07696        -0.009860      0.015238      0.003567
      8.41615      6.64925      3.29058        -0.017488      0.019680      0.028044
     10.63612      0.14648     13.13622         0.003599      0.011559      0.009538
      1.53940      2.76505     12.99072        -0.015064      0.010729      0.006274
     11.76183      1.32212      1.92673        -0.006001     -0.010387      0.005921
     -1.88025      9.29347     11.69040        -0.000712     -0.011611     -0.001430
      0.03173      5.43909     11.88158         0.018080      0.000586      0.006831
     -1.81592      6.91145      7.96797         0.016968     -0.015179      0.004226
      1.84357      6.65417      7.97660        -0.008841      0.010507     -0.001456
      6.83441      1.56086      6.85683        -0.008340     -0.006427      0.001240
      4.92579     10.85218     13.16049         0.017113     -0.005558      0.000776
      6.80067      9.47618      2.12580        -0.002413      0.006186     -0.003893
     -4.77022     10.56986     12.73608         0.000527      0.023359     -0.001973
      8.82433      2.63866      2.98750        -0.011419      0.010790     -0.001488
      4.99758      5.31369      6.46899        -0.008662     -0.010966      0.004405
      4.94663      2.97274      3.37941         0.007038      0.008537      0.004718
      2.04067      8.95964     11.16197        -0.007439     -0.001248     -0.001711
      0.09138     10.36955      7.84204        -0.025074     -0.011805     -0.015735
      8.72814      5.03475      6.75900        -0.011118     -0.004152     -0.007928
      0.12966      2.41981     12.52603         0.017240      0.000571      0.002076
      2.03906      1.07485      1.48479         0.004651     -0.018092     -0.000127
      6.92872      6.44776      2.79818        -0.015019     -0.010700     -0.010241
     11.34665      3.75853      2.36851        -0.014214      0.019963      0.011760
     -2.27370     11.74615     12.05330         0.004840      0.004160      0.000555
     -2.07234      4.14599     12.23012        -0.004363      0.020909     -0.009862
     11.14339      4.19676      7.55300         0.003537     -0.002237      0.005369
      4.32096      7.69775      6.96755         0.000634      0.012574     -0.008398
      4.84116      0.25095      7.50906         0.013614     -0.004524     -0.013554
      4.31969      8.16936     12.32197         0.001416      0.005251     -0.001256
      4.81284      8.00615      2.51944        -0.005237     -0.004270     -0.000916
      4.25094      0.33008      2.45795         0.008558      0.004529      0.011764
     -4.23865      7.74484      7.17036        -0.002483      0.001010     -0.006147
      2.12375      3.86225     12.05029        -0.011271      0.007878     -0.004526
      2.67366      3.78238      2.22391         0.008257     -0.007253     -0.004646
      2.70052     11.57248     12.23032        -0.012456     -0.017962     -0.020439
      9.01498      7.78446      2.47656         0.011793     -0.005910     -0.000920
      2.07831     11.67961      7.15988         0.017863     -0.001684     -0.011301
      2.55664      4.26043      7.62345         0.006670     -0.001999     -0.014298
     -4.37844      8.11889     12.36784         0.013346     -0.028898     -0.011394
      9.25396      0.18743      2.66085        -0.002248     -0.005726      0.003787
     -0.05374      2.83222      2.07102         0.003497      0.007663      0.009944
      0.02886     10.89389     11.78085        -0.017469      0.003601     -0.007912
     -2.16093      6.55671     11.74031        -0.028124      0.038426      0.010053
      0.14064      4.85996      7.67881         0.005124      0.006301      0.002135
      2.37521      9.39576      7.99014         0.007891      0.002412     -0.011769
      4.56356      2.55978      6.72711         0.007715     -0.021801     -0.011037
      7.02831      9.08671     12.57815         0.008326     -0.005834     -0.004515
      4.47757     10.31518      1.82522         0.002810     -0.005016     -0.012658
      2.45493      1.57885     12.82867         0.019852     -0.031781      0.006839
      9.14571      5.37761      2.94755         0.016805     -0.022198     -0.004135
      6.73572      7.05158      6.97942         0.002108      0.006900     -0.004772
      6.93576      0.99709      2.90550        -0.019980     -0.007513     -0.011286
     -2.36891      9.46415      7.74193         0.004915      0.012255     -0.012019
      2.44496      6.44418     11.74504        -0.004159     -0.014419     -0.002284
      4.45764      5.49720      3.02737         0.004887     -0.001304     -0.007253
     11.23508      1.45934     12.65024        -0.005148     -0.004184     -0.017070
     -4.30188     10.47043      2.04027        -0.005113      0.004206      0.014072
      9.28436      2.47624      6.98165         0.000661     -0.009437      0.012735
     -1.59566      2.95029      0.11000        -0.003946     -0.000795      0.009015
     -1.53654     10.96333      9.83891         0.006458     -0.001983      0.015981
     -1.45329      4.92106      9.94423        -0.006472     -0.002941      0.004114
      3.80629      7.58939      9.78471         0.009479      0.007328      0.000976
      5.24085      0.73577      5.09763         0.006801     -0.031668     -0.020532
      5.41120      8.62640      0.20948         0.000701     -0.007861     -0.005997
     -3.11442     11.57865      0.13018         0.004021     -0.005876     -0.019960
     10.37659      3.83618      5.05116         0.007190     -0.003394     -0.018883
      5.44433      7.18336      4.86514        -0.003019      0.008446     -0.000903
     -3.47238      8.10124      9.67255        -0.017184      0.005100      0.032225
      1.51317      4.90062      9.74887        -0.000941      0.010202      0.000550
      3.05903      4.12985      4.81465         0.011319     -0.000328      0.021560
     10.07675      0.31648     14.55575        -0.002747      0.002682      0.019820
      8.52450      8.98521     14.58229        -0.000714      0.001379     -0.011869
      8.48308      0.99720      4.85747        -0.001366     -0.002295     -0.002790
      1.68668     11.24150      9.58035         0.009518      0.018371      0.012795
      1.53533      3.30554     14.40286        -0.007918      0.009612     -0.014521
      8.39438      6.98733      4.75422         0.005747     -0.000414     -0.025853
 -----------------------------------------------------------------------------------
    total drift:                               -0.239472      0.174378      0.426643


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97138385 eV

  energy  without entropy=    -1008.97138385  energy(sigma->0) =    -1008.97138385
 
 d Force = 0.1441734E-04[ 0.113E-04, 0.176E-04]  d Energy = 0.3007367E-04-0.157E-04
 d Force =-0.8258749E-01[-0.826E-01,-0.826E-01]  d Ewald  =-0.8379649E-01 0.121E-02


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


    POTLOK:  cpu time      2.2714: real time      2.2768


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


 stress matrix after NEB project (eV)
      0.82739      0.03690     -0.01452
      0.03455      1.02519      0.07492
     -0.01439      0.07721      0.95613
  FORCES: max atom, RMS     0.071249    0.022934
  FORCE total and by dimension    0.239439    0.056958
  Stress total and by dimension    1.632276    1.025192


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


    WAVPRE:  cpu time      0.0204: real time      0.0207
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45314.54 KBytes
  max/ min on nodes  :       1552.11        992.08

    ORTHCH:  cpu time      0.1646: real time      0.1650
    POTLOK:  cpu time      2.3274: real time      2.3329
    EDDIAG:  cpu time      0.5042: real time      0.5054
     LOOP+:  cpu time     28.8862: real time     28.9598


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




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


    TRIAL :  cpu time      2.1423: real time      2.1474
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1492: real time      2.1542

 eigenvalue-minimisations  :  1910
 total energy-change (2. order) :-0.1782202E-05  (-0.4633098E-05)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3426620 magnetization       0.0573835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46981099
  Ewald energy   TEWEN  =     -3600.86487800
  -Hartree energ DENC   =    -65853.05109633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50908131
  PAW double counting   =     84575.14129514   -92009.54279107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.90965059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138694 eV

  energy without entropy =    -1008.97138694  energy(sigma->0) =    -1008.97138694


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




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


    TRIAL :  cpu time      2.0081: real time      2.0128
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0091: real time      2.0142

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.3723253E-06  (-0.3727388E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3426620 magnetization       0.0573835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46981099
  Ewald energy   TEWEN  =     -3600.86487800
  -Hartree energ DENC   =    -65853.05109633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50908131
  PAW double counting   =     84575.14129514   -92009.54279107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.90965096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138731 eV

  energy without entropy =    -1008.97138731  energy(sigma->0) =    -1008.97138731


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




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


    TRIAL :  cpu time      1.6218: real time      1.6256
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6269

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1384178E-06  (-0.1373975E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3426620 magnetization       0.0573835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46981099
  Ewald energy   TEWEN  =     -3600.86487800
  -Hartree energ DENC   =    -65853.05109633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50908131
  PAW double counting   =     84575.14129514   -92009.54279107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.90965110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138745 eV

  energy without entropy =    -1008.97138745  energy(sigma->0) =    -1008.97138745


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




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


    TRIAL :  cpu time      1.6785: real time      1.6824
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6793: real time      1.6837

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.8512870E-07  (-0.8645189E-07)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3426620 magnetization       0.0573835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46981099
  Ewald energy   TEWEN  =     -3600.86487800
  -Hartree energ DENC   =    -65853.05109633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50908131
  PAW double counting   =     84575.14129514   -92009.54279107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.90965119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138754 eV

  energy without entropy =    -1008.97138754  energy(sigma->0) =    -1008.97138754


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




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


    TRIAL :  cpu time      1.7108: real time      1.7149
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      1.8762: real time      1.8811

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.6071059E-07  (-0.6217279E-07)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3415396 magnetization       0.0575007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46981099
  Ewald energy   TEWEN  =     -3600.86487800
  -Hartree energ DENC   =    -65853.05109633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50908131
  PAW double counting   =     84575.14129514   -92009.54279107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.90965125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138760 eV

  energy without entropy =    -1008.97138760  energy(sigma->0) =    -1008.97138760


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




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


    POTLOK:  cpu time      0.4961: real time      0.4973
    SETDIJ:  cpu time      1.7623: real time      1.7665
    TRIAL :  cpu time      1.9222: real time      1.9270
    CORREC:  cpu time      3.2365: real time      3.2444
    EDDIAG:  cpu time      0.5095: real time      0.5107
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      8.0936: real time      8.1136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1456443E-05  (-0.5187412E-06)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3417495 magnetization       0.0575069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.46981099
  Ewald energy   TEWEN  =     -3600.86487800
  -Hartree energ DENC   =    -65852.94789637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50528668
  PAW double counting   =     84575.12642366   -92009.48131522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.05565948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97138614 eV

  energy without entropy =    -1008.97138614  energy(sigma->0) =    -1008.97138614


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


  average scaling for gradient   0.9288


 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 -86.0665       2 -53.9160       3 -54.1892       4 -54.2196       5 -53.7689
       6 -51.7158       7 -51.9280       8 -52.4352       9 -51.6588      10-105.9999
      11-105.8886      12-105.5063      13-105.8838      14-105.3940      15-106.0221
      16-104.7399      17-106.0091      18-105.3478      19-105.6667      20-105.8117
      21-105.3348      22-104.7859      23-105.6246      24 -84.8948      25 -85.5188
      26 -85.1839      27 -86.0276      28 -85.4165      29 -85.2279      30 -85.0291
      31 -85.2549      32 -86.1347      33 -85.5090      34 -84.9009      35 -85.1995
      36 -85.0662      37 -85.4112      38-125.2928      39-125.5156      40-126.2043
      41-123.5363      42-125.4784      43-126.8109      44-125.2939      45-125.5714
      46-125.2964      47-125.4980      48-125.3771      49-123.9488      50-124.3043
      51-126.8733      52-123.4760      53-125.5574      54-125.2552      55-126.2168
      56-125.0559      57-125.5679      58-125.3371      59-123.4211      60-125.4830
      61-126.7382      62-124.1506      63-126.2326      64-125.3475      65-123.4558
      66-126.2647      67-123.8095      68-125.4190      69-125.3593      70-126.7929
      71-125.3781      72-125.0525      73-125.5967      74-125.0479      75-125.5708
      76-125.3155      77-125.0496      78-126.0835      79-125.8581      80-125.0816
      81-125.6594      82-125.6485      83-125.3095      84-125.0532      85-125.5290
      86-125.1017      87-125.2918      88-125.0724      89-125.2916      90-125.2774
      91-125.0731      92-125.2909      93-126.6168      94-125.1544      95-124.8817
      96-125.8935      97-125.4639      98-125.3256      99-123.6734     100-126.1829
     101-123.6840     102-126.3098     103-123.7461     104-125.3466     105-125.3042
     106-126.6066     107-125.9676     108-125.4117     109-125.1552
 
 
 
 E-fermi :   1.7379     XC(G=0):  -6.5004     alpha+bet : -5.9192

 Fermi energy:         1.7378922931

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1664      1.00000
      2    -140.1350      1.00000
      3    -139.8626      1.00000
      4    -139.7138      1.00000
      5    -138.3716      1.00000
      6    -137.8630      1.00000
      7    -137.6490      1.00000
      8    -137.5946      1.00000
      9    -113.4556      1.00000
     10    -106.8468      1.00000
     11    -106.8358      1.00000
     12    -106.8242      1.00000
     13    -106.7116      1.00000
     14    -106.7082      1.00000
     15    -106.6358      1.00000
     16    -106.4905      1.00000
     17    -106.4487      1.00000
     18    -106.3302      1.00000
     19    -106.2166      1.00000
     20    -106.1719      1.00000
     21    -106.1576      1.00000
     22    -105.6092      1.00000
     23    -105.5627      1.00000
     24     -94.4187      1.00000
     25     -94.3985      1.00000
     26     -94.3847      1.00000
     27     -94.3710      1.00000
     28     -94.3358      1.00000
     29     -94.3032      1.00000
     30     -94.1042      1.00000
     31     -94.0925      1.00000
     32     -94.0468      1.00000
     33     -93.9521      1.00000
     34     -93.9416      1.00000
     35     -93.8967      1.00000
     36     -92.6117      1.00000
     37     -92.5869      1.00000
     38     -92.5642      1.00000
     39     -92.1127      1.00000
     40     -92.0663      1.00000
     41     -92.0546      1.00000
     42     -91.9096      1.00000
     43     -91.8520      1.00000
     44     -91.8471      1.00000
     45     -91.8367      1.00000
     46     -91.7912      1.00000
     47     -91.7809      1.00000
     48     -69.4280      1.00000
     49     -69.3668      1.00000
     50     -69.2973      1.00000
     51     -66.5871      1.00000
     52     -66.5829      1.00000
     53     -66.5742      1.00000
     54     -66.5654      1.00000
     55     -66.5652      1.00000
     56     -66.5627      1.00000
     57     -66.5511      1.00000
     58     -66.5455      1.00000
     59     -66.5439      1.00000
     60     -66.4518      1.00000
     61     -66.4517      1.00000
     62     -66.4456      1.00000
     63     -66.4394      1.00000
     64     -66.4249      1.00000
     65     -66.4192      1.00000
     66     -66.3908      1.00000
     67     -66.3637      1.00000
     68     -66.3383      1.00000
     69     -66.2451      1.00000
     70     -66.2219      1.00000
     71     -66.2018      1.00000
     72     -66.1898      1.00000
     73     -66.1897      1.00000
     74     -66.1398      1.00000
     75     -66.0851      1.00000
     76     -66.0658      1.00000
     77     -66.0257      1.00000
     78     -65.9729      1.00000
     79     -65.9557      1.00000
     80     -65.9286      1.00000
     81     -65.9138      1.00000
     82     -65.9082      1.00000
     83     -65.9060      1.00000
     84     -65.8922      1.00000
     85     -65.8662      1.00000
     86     -65.8530      1.00000
     87     -65.3800      1.00000
     88     -65.3364      1.00000
     89     -65.3315      1.00000
     90     -65.2960      1.00000
     91     -65.2918      1.00000
     92     -65.2496      1.00000
     93     -25.6665      1.00000
     94     -25.3425      1.00000
     95     -24.9564      1.00000
     96     -24.9481      1.00000
     97     -24.9258      1.00000
     98     -24.8684      1.00000
     99     -24.6631      1.00000
    100     -24.6351      1.00000
    101     -24.5194      1.00000
    102     -24.4914      1.00000
    103     -24.3377      1.00000
    104     -24.3069      1.00000
    105     -24.1851      1.00000
    106     -24.1601      1.00000
    107     -23.9025      1.00000
    108     -23.3408      1.00000
    109     -23.2953      1.00000
    110     -23.1531      1.00000
    111     -23.1135      1.00000
    112     -22.9468      1.00000
    113     -22.8659      1.00000
    114     -22.8348      1.00000
    115     -22.7243      1.00000
    116     -22.5984      1.00000
    117     -22.5664      1.00000
    118     -22.5409      1.00000
    119     -22.4728      1.00000
    120     -22.4307      1.00000
    121     -22.3727      1.00000
    122     -22.3276      1.00000
    123     -22.2856      1.00000
    124     -22.2450      1.00000
    125     -22.2330      1.00000
    126     -22.2210      1.00000
    127     -22.2039      1.00000
    128     -22.1659      1.00000
    129     -22.1316      1.00000
    130     -22.0988      1.00000
    131     -22.0144      1.00000
    132     -21.9893      1.00000
    133     -21.9721      1.00000
    134     -21.9668      1.00000
    135     -21.9630      1.00000
    136     -21.9504      1.00000
    137     -21.9413      1.00000
    138     -21.9377      1.00000
    139     -21.9084      1.00000
    140     -21.9012      1.00000
    141     -21.8726      1.00000
    142     -21.8585      1.00000
    143     -21.8405      1.00000
    144     -21.8005      1.00000
    145     -21.7898      1.00000
    146     -21.7599      1.00000
    147     -21.7418      1.00000
    148     -21.7350      1.00000
    149     -21.7129      1.00000
    150     -21.6874      1.00000
    151     -21.6678      1.00000
    152     -21.6386      1.00000
    153     -21.3213      1.00000
    154     -20.7351      1.00000
    155     -20.6769      1.00000
    156     -20.5424      1.00000
    157     -20.4313      1.00000
    158     -20.3800      1.00000
    159     -20.0368      1.00000
    160     -19.9582      1.00000
    161     -19.8043      1.00000
    162     -19.7467      1.00000
    163     -19.6986      1.00000
    164     -19.5302      1.00000
    165     -14.0871      1.00000
    166     -13.2705      1.00000
    167     -13.2276      1.00000
    168     -13.1317      1.00000
    169     -13.0012      1.00000
    170     -12.5809      1.00000
    171     -12.1687      1.00000
    172     -12.1125      1.00000
    173     -12.0643      1.00000
    174     -12.0075      1.00000
    175     -11.7950      1.00000
    176     -11.7897      1.00000
    177     -11.7548      1.00000
    178     -11.5003      1.00000
    179     -11.3857      1.00000
    180     -10.8080      1.00000
    181     -10.7870      1.00000
    182     -10.7731      1.00000
    183     -10.6874      1.00000
    184     -10.4615      1.00000
    185     -10.2920      1.00000
    186     -10.2322      1.00000
    187     -10.1932      1.00000
    188     -10.1304      1.00000
    189     -10.0162      1.00000
    190      -9.9815      1.00000
    191      -9.9332      1.00000
    192      -9.8536      1.00000
    193      -9.7596      1.00000
    194      -9.7357      1.00000
    195      -9.6943      1.00000
    196      -9.5473      1.00000
    197      -9.5194      1.00000
    198      -9.4962      1.00000
    199      -9.3939      1.00000
    200      -9.3422      1.00000
    201      -9.2970      1.00000
    202      -9.2419      1.00000
    203      -9.1494      1.00000
    204      -9.1360      1.00000
    205      -9.0728      1.00000
    206      -9.0180      1.00000
    207      -8.9837      1.00000
    208      -8.9068      1.00000
    209      -8.8900      1.00000
    210      -8.8643      1.00000
    211      -8.8366      1.00000
    212      -8.8267      1.00000
    213      -8.8067      1.00000
    214      -8.7732      1.00000
    215      -8.7112      1.00000
    216      -8.6400      1.00000
    217      -8.5706      1.00000
    218      -8.5309      1.00000
    219      -8.4945      1.00000
    220      -8.4447      1.00000
    221      -8.4270      1.00000
    222      -8.4017      1.00000
    223      -8.2749      1.00000
    224      -8.2204      1.00000
    225      -7.9744      1.00000
    226      -7.9394      1.00000
    227      -7.6195      1.00000
    228      -7.5961      1.00000
    229      -7.3996      1.00000
    230      -7.3742      1.00000
    231      -7.3530      1.00000
    232      -7.3139      1.00000
    233      -7.1595      1.00000
    234      -7.1283      1.00000
    235      -7.0897      1.00000
    236      -7.0291      1.00000
    237      -6.9966      1.00000
    238      -6.9478      1.00000
    239      -6.8310      1.00000
    240      -6.7989      1.00000
    241      -6.7544      1.00000
    242      -6.7073      1.00000
    243      -6.6413      1.00000
    244      -6.6343      1.00000
    245      -6.6078      1.00000
    246      -6.5605      1.00000
    247      -6.5453      1.00000
    248      -6.5154      1.00000
    249      -6.5142      1.00000
    250      -6.4785      1.00000
    251      -6.4740      1.00000
    252      -6.4474      1.00000
    253      -6.4098      1.00000
    254      -6.3835      1.00000
    255      -6.3674      1.00000
    256      -6.3599      1.00000
    257      -6.3403      1.00000
    258      -6.3014      1.00000
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    260      -6.2630      1.00000
    261      -6.2379      1.00000
    262      -6.1563      1.00000
    263      -6.1237      1.00000
    264      -6.0834      1.00000
    265      -6.0768      1.00000
    266      -5.9560      1.00000
    267      -5.9268      1.00000
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    269      -5.8535      1.00000
    270      -5.8402      1.00000
    271      -5.8310      1.00000
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    280      -5.4870      1.00000
    281      -5.4791      1.00000
    282      -5.4470      1.00000
    283      -5.4305      1.00000
    284      -5.4215      1.00000
    285      -5.3941      1.00000
    286      -5.3485      1.00000
    287      -5.3421      1.00000
    288      -5.3321      1.00000
    289      -5.3137      1.00000
    290      -5.2903      1.00000
    291      -5.2685      1.00000
    292      -5.2426      1.00000
    293      -5.2314      1.00000
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    295      -5.1609      1.00000
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    299      -5.1038      1.00000
    300      -5.0935      1.00000
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    302      -5.0742      1.00000
    303      -5.0518      1.00000
    304      -5.0287      1.00000
    305      -5.0154      1.00000
    306      -4.9920      1.00000
    307      -4.9578      1.00000
    308      -4.9415      1.00000
    309      -4.9260      1.00000
    310      -4.8570      1.00000
    311      -4.8500      1.00000
    312      -4.7826      1.00000
    313      -4.7655      1.00000
    314      -4.6945      1.00000
    315      -4.6364      1.00000
    316      -4.6359      1.00000
    317      -4.6142      1.00000
    318      -4.5788      1.00000
    319      -4.5216      1.00000
    320      -4.4968      1.00000
    321      -4.4863      1.00000
    322      -4.4455      1.00000
    323      -4.3771      1.00000
    324      -4.3504      1.00000
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    336      -4.0355      1.00000
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    340      -3.9866      1.00000
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    365      -3.3400      1.00000
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    367      -3.2966      1.00000
    368      -3.2467      1.00000
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    370      -3.1806      1.00000
    371      -3.0281      1.00000
    372      -2.9178      1.00000
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    380      -2.1124      1.00000
    381      -0.0583      1.00000
    382      -0.0080      1.00000
    383       0.0133      1.00000
    384       0.0419      1.00000
    385       0.0927      1.00000
    386       1.1838      1.00000
    387       3.3630      0.00000
    388       4.0424      0.00000
    389       4.1389      0.00000
    390       4.5037      0.00000
    391       4.5068      0.00000
    392       4.6380      0.00000
    393       4.7492      0.00000
    394       4.8434      0.00000
    395       5.0374      0.00000
    396       5.0865      0.00000
    397       5.1466      0.00000
    398       5.2804      0.00000
    399       5.3381      0.00000
    400       5.3562      0.00000
    401       5.4841      0.00000
    402       5.4968      0.00000
    403       5.5784      0.00000
    404       5.5868      0.00000
    405       5.6441      0.00000
    406       5.7383      0.00000
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    408       5.9708      0.00000
    409       6.0035      0.00000
    410       6.1105      0.00000
    411       6.1583      0.00000
    412       6.2441      0.00000
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    415       6.3477      0.00000
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    417       6.4795      0.00000
    418       6.4971      0.00000
    419       6.5221      0.00000
    420       6.5591      0.00000
    421       6.5973      0.00000
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    424       6.7324      0.00000
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    520       9.4712      0.00000
 Fermi energy:         1.7378922931

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1664      1.00000
      2    -140.1350      1.00000
      3    -139.8624      1.00000
      4    -139.7139      1.00000
      5    -138.3715      1.00000
      6    -137.8630      1.00000
      7    -137.6490      1.00000
      8    -137.5946      1.00000
      9    -113.3142      1.00000
     10    -106.8468      1.00000
     11    -106.8355      1.00000
     12    -106.8242      1.00000
     13    -106.7116      1.00000
     14    -106.7082      1.00000
     15    -106.6357      1.00000
     16    -106.4905      1.00000
     17    -106.4487      1.00000
     18    -106.3302      1.00000
     19    -106.2166      1.00000
     20    -106.1719      1.00000
     21    -106.1576      1.00000
     22    -105.6092      1.00000
     23    -105.5627      1.00000
     24     -94.4187      1.00000
     25     -94.3984      1.00000
     26     -94.3846      1.00000
     27     -94.3710      1.00000
     28     -94.3358      1.00000
     29     -94.3032      1.00000
     30     -94.1042      1.00000
     31     -94.0927      1.00000
     32     -94.0469      1.00000
     33     -93.9521      1.00000
     34     -93.9415      1.00000
     35     -93.8967      1.00000
     36     -92.6112      1.00000
     37     -92.5869      1.00000
     38     -92.5640      1.00000
     39     -92.1127      1.00000
     40     -92.0663      1.00000
     41     -92.0546      1.00000
     42     -91.9096      1.00000
     43     -91.8520      1.00000
     44     -91.8471      1.00000
     45     -91.8367      1.00000
     46     -91.7912      1.00000
     47     -91.7809      1.00000
     48     -69.2509      1.00000
     49     -69.2176      1.00000
     50     -69.1652      1.00000
     51     -66.5871      1.00000
     52     -66.5824      1.00000
     53     -66.5742      1.00000
     54     -66.5654      1.00000
     55     -66.5647      1.00000
     56     -66.5627      1.00000
     57     -66.5511      1.00000
     58     -66.5455      1.00000
     59     -66.5431      1.00000
     60     -66.4518      1.00000
     61     -66.4517      1.00000
     62     -66.4456      1.00000
     63     -66.4394      1.00000
     64     -66.4249      1.00000
     65     -66.4192      1.00000
     66     -66.3907      1.00000
     67     -66.3637      1.00000
     68     -66.3382      1.00000
     69     -66.2451      1.00000
     70     -66.2219      1.00000
     71     -66.2018      1.00000
     72     -66.1898      1.00000
     73     -66.1897      1.00000
     74     -66.1398      1.00000
     75     -66.0851      1.00000
     76     -66.0657      1.00000
     77     -66.0257      1.00000
     78     -65.9729      1.00000
     79     -65.9556      1.00000
     80     -65.9286      1.00000
     81     -65.9137      1.00000
     82     -65.9082      1.00000
     83     -65.9060      1.00000
     84     -65.8922      1.00000
     85     -65.8662      1.00000
     86     -65.8530      1.00000
     87     -65.3800      1.00000
     88     -65.3364      1.00000
     89     -65.3315      1.00000
     90     -65.2959      1.00000
     91     -65.2918      1.00000
     92     -65.2496      1.00000
     93     -25.6662      1.00000
     94     -25.3421      1.00000
     95     -24.9561      1.00000
     96     -24.9473      1.00000
     97     -24.9255      1.00000
     98     -24.8684      1.00000
     99     -24.6609      1.00000
    100     -24.6335      1.00000
    101     -24.5182      1.00000
    102     -24.4895      1.00000
    103     -24.3377      1.00000
    104     -24.3068      1.00000
    105     -24.1851      1.00000
    106     -24.1601      1.00000
    107     -23.9024      1.00000
    108     -23.3402      1.00000
    109     -23.2952      1.00000
    110     -23.1509      1.00000
    111     -23.1125      1.00000
    112     -22.9459      1.00000
    113     -22.8658      1.00000
    114     -22.8345      1.00000
    115     -22.7232      1.00000
    116     -22.5966      1.00000
    117     -22.5646      1.00000
    118     -22.5402      1.00000
    119     -22.4704      1.00000
    120     -22.4286      1.00000
    121     -22.3724      1.00000
    122     -22.3276      1.00000
    123     -22.2728      1.00000
    124     -22.2427      1.00000
    125     -22.2316      1.00000
    126     -22.2204      1.00000
    127     -22.2038      1.00000
    128     -22.1657      1.00000
    129     -22.1314      1.00000
    130     -22.0920      1.00000
    131     -22.0135      1.00000
    132     -21.9889      1.00000
    133     -21.9714      1.00000
    134     -21.9665      1.00000
    135     -21.9629      1.00000
    136     -21.9455      1.00000
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    138     -21.9372      1.00000
    139     -21.9079      1.00000
    140     -21.8990      1.00000
    141     -21.8723      1.00000
    142     -21.8580      1.00000
    143     -21.8404      1.00000
    144     -21.8004      1.00000
    145     -21.7881      1.00000
    146     -21.7571      1.00000
    147     -21.7415      1.00000
    148     -21.7349      1.00000
    149     -21.7127      1.00000
    150     -21.6874      1.00000
    151     -21.6678      1.00000
    152     -21.6386      1.00000
    153     -21.2648      1.00000
    154     -20.7349      1.00000
    155     -20.6407      1.00000
    156     -20.5423      1.00000
    157     -20.4312      1.00000
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    159     -20.0368      1.00000
    160     -19.9578      1.00000
    161     -19.8043      1.00000
    162     -19.7466      1.00000
    163     -19.6984      1.00000
    164     -19.5300      1.00000
    165     -14.0867      1.00000
    166     -13.2689      1.00000
    167     -13.2272      1.00000
    168     -13.1308      1.00000
    169     -13.0006      1.00000
    170     -12.5801      1.00000
    171     -12.1677      1.00000
    172     -12.1121      1.00000
    173     -12.0637      1.00000
    174     -12.0059      1.00000
    175     -11.7949      1.00000
    176     -11.7892      1.00000
    177     -11.7544      1.00000
    178     -11.5002      1.00000
    179     -11.3855      1.00000
    180     -10.8072      1.00000
    181     -10.7850      1.00000
    182     -10.7725      1.00000
    183     -10.6869      1.00000
    184     -10.4598      1.00000
    185     -10.2901      1.00000
    186     -10.2307      1.00000
    187     -10.1920      1.00000
    188     -10.1297      1.00000
    189     -10.0154      1.00000
    190      -9.9808      1.00000
    191      -9.9310      1.00000
    192      -9.8524      1.00000
    193      -9.7590      1.00000
    194      -9.7349      1.00000
    195      -9.6927      1.00000
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    198      -9.4957      1.00000
    199      -9.3930      1.00000
    200      -9.3419      1.00000
    201      -9.2959      1.00000
    202      -9.2404      1.00000
    203      -9.1479      1.00000
    204      -9.1351      1.00000
    205      -9.0719      1.00000
    206      -9.0169      1.00000
    207      -8.9832      1.00000
    208      -8.9057      1.00000
    209      -8.8895      1.00000
    210      -8.8639      1.00000
    211      -8.8347      1.00000
    212      -8.8259      1.00000
    213      -8.8064      1.00000
    214      -8.7730      1.00000
    215      -8.7109      1.00000
    216      -8.6396      1.00000
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    218      -8.5298      1.00000
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    220      -8.4436      1.00000
    221      -8.4266      1.00000
    222      -8.4002      1.00000
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    240      -6.7982      1.00000
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    256      -6.3585      1.00000
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    268      -5.8704      1.00000
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    488       8.4618      0.00000
    489       8.4833      0.00000
    490       8.5383      0.00000
    491       8.5909      0.00000
    492       8.6103      0.00000
    493       8.6200      0.00000
    494       8.6624      0.00000
    495       8.7000      0.00000
    496       8.7544      0.00000
    497       8.7632      0.00000
    498       8.7807      0.00000
    499       8.8022      0.00000
    500       8.8389      0.00000
    501       8.8502      0.00000
    502       8.8937      0.00000
    503       8.9199      0.00000
    504       8.9403      0.00000
    505       8.9513      0.00000
    506       8.9784      0.00000
    507       8.9979      0.00000
    508       9.0254      0.00000
    509       9.0715      0.00000
    510       9.1368      0.00000
    511       9.1779      0.00000
    512       9.2105      0.00000
    513       9.2472      0.00000
    514       9.2773      0.00000
    515       9.2996      0.00000
    516       9.3194      0.00000
    517       9.3289      0.00000
    518       9.4032      0.00000
    519       9.4164      0.00000
    520       9.4823      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.928  15.957 -16.237  -0.008   0.011   0.009  -0.008   0.009
 15.957   3.732  -6.568   0.009  -0.001  -0.005   0.010  -0.000
-16.237  -6.568  15.490  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.867  -0.003   0.004 -63.535  -0.002
  0.011  -0.001   0.002  -0.003 -72.920  -0.009  -0.002 -63.582
  0.009  -0.005   0.006   0.004  -0.009 -72.877   0.003  -0.008
 -0.008   0.010  -0.004 -63.535  -0.002   0.003 -55.452  -0.002
  0.009  -0.000   0.002  -0.002 -63.582  -0.008  -0.002 -55.493
  0.008  -0.005   0.005   0.003  -0.008 -63.544   0.002  -0.006
 -0.040  -0.017   0.055   8.788  -0.001   0.004   5.178  -0.001
 -0.000  -0.004   0.012  -0.001   8.773  -0.006  -0.001   5.178
  0.016   0.006  -0.008   0.004  -0.006   8.791   0.010  -0.005
  0.001  -0.003  -0.038   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.028   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.002  -0.005   0.001   0.010   0.006   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.011   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.050  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.005
 -0.009  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.003   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.008   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002   0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.004  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.896  15.917 -16.233   0.012   0.011  -0.004   0.012   0.010
 15.917   3.754  -6.504  -0.002  -0.001   0.003  -0.003  -0.000
-16.233  -6.504  15.874   0.040   0.004  -0.021   0.023   0.004
  0.012  -0.002   0.040 -72.777  -0.002   0.016 -63.454  -0.001
  0.011  -0.001   0.004  -0.002 -72.796  -0.004  -0.001 -63.487
 -0.004   0.003  -0.021   0.016  -0.004 -72.773   0.004  -0.004
  0.012  -0.003   0.023 -63.454  -0.001   0.004 -55.376  -0.000
  0.010  -0.000   0.004  -0.001 -63.487  -0.004  -0.000 -55.417
 -0.004   0.004  -0.011   0.004  -0.004 -63.461  -0.004  -0.003
  0.021   0.003  -0.049   8.724  -0.008   0.101   5.113  -0.008
  0.002  -0.003   0.008  -0.008   8.881   0.003  -0.008   5.288
 -0.019  -0.006   0.040   0.101   0.003   8.832   0.111   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.004  -0.010  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.018  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.006
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.034   0.005  -0.000   0.015   0.007  -0.000
 -0.087   0.027   0.117   0.012   0.001   0.001   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.041   0.014   0.062   0.002   0.001  -0.005   0.002   0.001
  0.155   0.065  -0.032  -0.032  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.023  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.037  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.012   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.080   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.099  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.112   0.031   0.019  -0.120  -0.034  -0.021   0.005   0.001  -0.001   0.239  -0.014   0.165   0.007
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.681   0.017  -0.375  -0.742  -0.018   0.401   0.021   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.031  -0.000   0.017   2.033  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.375  -0.007   2.262   0.401   0.008  -0.295  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.020
 -0.001  -0.120   0.003  -0.742  -0.018   0.401   0.812   0.019  -0.428  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.021  -0.002   0.401   0.008  -0.295  -0.428  -0.009   0.335   0.011   0.000  -0.009  -0.078   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.021   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.079   0.005   0.072   0.086  -0.006  -0.078  -0.003   0.000   0.002   1.936   0.007  -0.049  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.041  -0.002   0.001   0.001  -0.049   0.007   1.963  -0.006
 -0.000   0.007   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.137  -0.000  -0.038   0.009   0.060   0.042  -0.010  -0.066  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.057  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.005   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.034   0.001  -0.021  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.004  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.030   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.005  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.001  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.035  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.426   0.014  -0.206  -0.464  -0.016   0.225   0.013   0.000  -0.006  -0.216   0.016  -0.146  -0.015
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.426  -0.001   0.247   0.011  -0.113  -0.276  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.014   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.276  -0.012   0.130   0.308   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.102   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.001   0.225  -0.001   0.130   0.006  -0.071  -0.148  -0.007   0.077   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.102   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.015   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.104  -0.004  -0.006   0.113   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.2692: real time      0.2698
    STRESS:  cpu time      2.9411: real time      2.9481
    FORCOR:  cpu time      0.4373: real time      0.4383
    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   963.46981   963.46981   963.46981
  Ewald    -951.91131  -733.07356 -1916.21577   898.83993   373.76429   444.05799
  Hartree 22224.67529 22346.74215 21281.56495   891.84258   354.46212   383.93354
  E(xc)   -4580.98897 -4581.07117 -4580.38140     0.29549    -0.18207     0.26371
  Local  -36630.30245-36966.52304-34728.29040 -1799.70967  -723.69712  -826.31943
  n-local   425.99231   429.03702   417.96102    -1.59583     9.29551     2.35435
  augment  3761.14820  3759.39881  3762.56156     2.50120    -0.60348     0.34849
  Kinetic 14787.80246 14782.15366 14799.33753     7.81582   -12.96115    -4.65212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11466     0.13366     0.00729    -0.01047     0.07811    -0.01346
  in kB      -0.07732     0.09014     0.00492    -0.00706     0.05267    -0.00908
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.83
      direct lattice vectors                 reciprocal lattice vectors
    13.717132498  0.082478884  0.028483715     0.072650395  0.041883087 -0.000335623
    -6.792400198 11.782312787  0.027034410    -0.000507885  0.084580948 -0.000330680
     0.034538348  0.057482016 14.649616096    -0.000140319 -0.000237520  0.068262437

  length of vectors
    13.717410035 13.600011982 14.649769583     0.083859319  0.084583119  0.068262995


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.789E+03 -.514E+03   0.115E+04 -.796E+03 0.513E+03   -.161E+01 0.666E+01 0.828E+00
   -.461E+02 0.198E+03 -.285E+03   0.480E+02 -.193E+03 0.287E+03   -.193E+01 -.499E+01 -.143E+01
   -.258E+03 0.181E+03 -.996E+02   0.263E+03 -.173E+03 0.102E+03   -.513E+01 -.845E+01 -.216E+01
   0.251E+03 -.154E+03 0.158E+03   -.256E+03 0.146E+03 -.160E+03   0.538E+01 0.823E+01 0.202E+01
   0.201E+03 -.148E+03 0.239E+03   -.205E+03 0.142E+03 -.239E+03   0.359E+01 0.523E+01 -.109E+00
   0.228E+03 -.163E+03 0.239E+03   -.231E+03 0.156E+03 -.237E+03   0.310E+01 0.751E+01 -.170E+01
   0.299E+03 -.949E+02 0.280E+03   -.302E+03 0.888E+02 -.278E+03   0.330E+01 0.617E+01 -.241E+01
   -.115E+03 -.115E+03 -.423E+03   0.117E+03 0.121E+03 0.424E+03   -.173E+01 -.609E+01 -.678E+00
   -.277E+03 0.159E+03 -.175E+03   0.280E+03 -.152E+03 0.173E+03   -.302E+01 -.757E+01 0.140E+01
   -.189E+03 -.117E+03 0.813E+02   0.189E+03 0.115E+03 -.806E+02   0.439E+00 0.171E+01 -.791E+00
   0.284E+03 -.428E+02 0.107E+03   -.284E+03 0.426E+02 -.107E+03   -.145E-01 0.228E+00 -.430E+00
   -.615E+02 0.130E+03 0.666E+02   0.587E+02 -.132E+03 -.691E+02   0.279E+01 0.226E+01 0.247E+01
   -.292E+03 0.391E+02 -.153E+03   0.292E+03 -.387E+02 0.152E+03   0.384E+00 -.415E+00 0.729E+00
   0.706E+02 -.190E+03 -.151E+03   -.664E+02 0.193E+03 0.154E+03   -.426E+01 -.343E+01 -.311E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.898E+00 -.147E+01 0.112E+01
   -.522E+02 0.284E+03 0.185E+03   0.460E+02 -.282E+03 -.189E+03   0.623E+01 -.189E+01 0.351E+01
   -.514E+02 -.365E+03 0.393E+03   0.536E+02 0.361E+03 -.389E+03   -.215E+01 0.437E+01 -.397E+01
   -.255E+03 -.144E+03 0.276E+03   0.257E+03 0.143E+03 -.269E+03   -.209E+01 0.623E+00 -.765E+01
   0.339E+01 0.356E+03 0.247E+03   -.518E+01 -.348E+03 -.249E+03   0.178E+01 -.853E+01 0.139E+01
   0.356E+01 -.361E+03 -.267E+03   -.224E+01 0.354E+03 0.268E+03   -.133E+01 0.680E+01 -.446E+00
   0.206E+03 0.140E+03 -.288E+03   -.209E+03 -.140E+03 0.281E+03   0.266E+01 -.614E+00 0.761E+01
   0.838E+01 -.308E+03 -.986E+02   -.204E+01 0.305E+03 0.102E+03   -.638E+01 0.291E+01 -.340E+01
   0.278E+03 0.236E+03 -.107E+03   -.281E+03 -.233E+03 0.987E+02   0.385E+01 -.271E+01 0.861E+01
   -.133E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.841E+02   -.220E+00 -.489E+00 -.376E+00
   -.148E+02 -.122E+03 -.128E+03   0.148E+02 0.120E+03 0.132E+03   0.155E-01 0.164E+01 -.464E+01
   0.151E+03 0.396E+02 -.113E+03   -.154E+03 -.399E+02 0.110E+03   0.349E+01 0.313E+00 0.262E+01
   0.137E+03 0.493E+02 -.459E+02   -.139E+03 -.474E+02 0.420E+02   0.239E+01 -.199E+01 0.411E+01
   0.109E+03 -.112E+02 -.611E+02   -.107E+03 0.130E+02 0.586E+02   -.172E+01 -.180E+01 0.259E+01
   -.158E+02 -.162E+03 -.952E+01   0.171E+02 0.161E+03 0.129E+02   -.138E+01 0.139E+01 -.356E+01
   -.966E+02 0.728E+02 -.827E+02   0.961E+02 -.724E+02 0.824E+02   0.501E+00 -.395E+00 0.328E+00
   0.798E+02 0.151E+03 0.140E+03   -.812E+02 -.150E+03 -.145E+03   0.151E+01 -.496E+00 0.470E+01
   -.128E+03 -.389E+02 0.785E+02   0.131E+03 0.378E+02 -.746E+02   -.214E+01 0.117E+01 -.410E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.298E+00 -.168E+01 0.458E+01
   0.346E+01 0.927E+02 0.557E+02   -.342E+01 -.932E+02 -.561E+02   -.672E-01 0.571E+00 0.432E+00
   -.152E+03 -.397E+02 0.108E+03   0.156E+03 0.401E+02 -.105E+03   -.357E+01 -.314E+00 -.259E+01
   0.985E+02 -.769E+02 0.620E+02   -.978E+02 0.766E+02 -.617E+02   -.699E+00 0.275E+00 -.317E+00
   -.920E+02 0.201E+02 0.398E+02   0.903E+02 -.221E+02 -.367E+02   0.181E+01 0.202E+01 -.318E+01
   -.163E+03 0.162E+02 -.226E+03   0.167E+03 -.413E+02 0.240E+03   -.402E+01 0.251E+02 -.145E+02
   -.134E+03 0.226E+01 -.297E+03   0.134E+03 -.309E+02 0.312E+03   -.711E+00 0.288E+02 -.154E+02
   0.210E+03 -.131E+03 -.356E+03   -.202E+03 0.142E+03 0.382E+03   -.772E+01 -.114E+02 -.261E+02
   -.244E+03 -.228E+02 0.254E+03   0.265E+03 0.239E+02 -.261E+03   -.211E+02 -.116E+01 0.756E+01
   0.261E+03 -.442E+02 0.306E+03   -.269E+03 0.729E+02 -.317E+03   0.843E+01 -.288E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.135E+03 0.252E+03   -.995E+01 -.154E+02 -.211E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.273E+02 0.979E+01 0.961E+00
   0.455E+02 -.202E+03 -.264E+03   -.249E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.200E+02 0.208E+03   -.155E+03 0.445E+02 -.223E+03   0.263E+01 -.245E+02 0.157E+02
   0.126E+03 -.283E+01 0.298E+03   -.127E+03 0.318E+02 -.314E+03   0.967E+00 -.290E+02 0.162E+02
   -.144E+03 0.276E+02 -.598E+02   0.149E+03 -.572E+02 0.649E+02   -.578E+01 0.297E+02 -.511E+01
   -.218E+03 0.209E+02 0.184E+03   0.238E+03 -.177E+02 -.185E+03   -.199E+02 -.319E+01 0.951E+00
   0.231E+03 -.774E+02 -.149E+03   -.250E+03 0.766E+02 0.146E+03   0.190E+02 0.875E+00 0.318E+01
   -.149E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.104E+02 0.162E+02 0.205E+02
   0.214E+03 0.250E+02 -.211E+03   -.235E+03 -.259E+02 0.219E+03   0.212E+02 0.971E+00 -.792E+01
   -.316E+02 0.209E+03 0.252E+03   0.106E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.767E+02 0.134E+03 -.131E+03   -.104E+03 -.124E+03 0.132E+03   0.271E+02 -.102E+02 -.300E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.157E+03 -.365E+03   0.708E+01 0.130E+02 0.258E+02
   -.189E+03 -.278E+03 0.800E+02   0.182E+03 0.308E+03 -.721E+02   0.753E+01 -.297E+02 -.797E+01
   -.172E+03 -.296E+03 0.277E+02   0.164E+03 0.329E+03 -.218E+02   0.775E+01 -.332E+02 -.584E+01
   0.403E+03 -.558E+02 -.319E+02   -.430E+03 0.418E+02 0.454E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.819E+02 -.365E+03 0.237E+03   0.668E+02 0.392E+03 -.237E+03   0.152E+02 -.272E+02 -.291E-01
   0.389E+03 -.182E+03 0.244E+02   -.416E+03 0.181E+03 -.920E+01   0.273E+02 0.471E+00 -.152E+02
   -.180E+03 0.140E+03 -.244E+03   0.190E+03 -.149E+03 0.255E+03   -.995E+01 0.851E+01 -.112E+02
   0.408E+03 -.185E+03 0.771E+02   -.440E+03 0.181E+03 -.687E+02   0.320E+02 0.461E+01 -.844E+01
   -.642E+02 0.288E+03 0.314E+02   0.849E+02 -.292E+03 -.161E+02   -.207E+02 0.471E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.202E+03 0.334E+03 -.184E+03   0.118E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.889E+02   0.378E+03 -.243E+03 0.774E+02   -.315E+02 -.151E+01 0.115E+02
   0.169E+03 -.242E+03 0.191E+03   -.176E+03 0.253E+03 -.205E+03   0.691E+01 -.107E+02 0.140E+02
   0.664E+02 -.283E+03 -.572E+02   -.871E+02 0.288E+03 0.428E+02   0.207E+02 -.417E+01 0.145E+02
   -.410E+03 0.523E+02 0.114E+02   0.437E+03 -.379E+02 -.242E+02   -.274E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.207E+02   0.412E+03 -.205E+03 -.376E+02   -.270E+02 -.181E-03 0.170E+02
   0.182E+03 0.342E+03 -.460E+02   -.166E+03 -.369E+03 0.457E+02   -.163E+02 0.275E+02 0.295E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.782E+01 0.312E+02 0.593E+01
   0.160E+03 0.307E+03 -.515E+02   -.152E+03 -.340E+03 0.469E+02   -.855E+01 0.325E+02 0.464E+01
   0.700E+02 -.141E+03 -.332E+03   -.481E+02 0.147E+03 0.355E+03   -.219E+02 -.614E+01 -.239E+02
   0.517E+02 -.222E+03 -.366E+03   -.287E+02 0.233E+03 0.387E+03   -.231E+02 -.108E+02 -.211E+02
   0.846E+02 0.101E+03 -.336E+03   -.952E+02 -.799E+02 0.353E+03   0.107E+02 -.215E+02 -.180E+02
   -.202E+02 0.278E+03 0.360E+03   -.332E+01 -.294E+03 -.384E+03   0.235E+02 0.162E+02 0.245E+02
   -.109E+03 -.173E+03 0.268E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.203E+02 0.107E+02
   0.127E+03 0.162E+03 -.217E+03   -.143E+03 -.140E+03 0.230E+03   0.155E+02 -.222E+02 -.137E+02
   -.879E+02 0.106E+03 0.292E+03   0.670E+02 -.112E+03 -.317E+03   0.210E+02 0.596E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.222E+03   0.203E+02 -.146E+02 -.108E+02
   -.122E+03 -.102E+03 0.187E+03   0.142E+03 0.871E+02 -.198E+03   -.197E+02 0.152E+02 0.106E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.886E+02 -.347E+03   -.122E+02 0.206E+02 0.187E+02
   -.409E+01 -.292E+03 -.245E+03   0.266E+02 0.306E+03 0.271E+03   -.226E+02 -.136E+02 -.260E+02
   -.513E+02 0.247E+03 0.349E+03   0.281E+02 -.259E+03 -.369E+03   0.232E+02 0.124E+02 0.208E+02
   0.220E+03 -.895E+02 0.400E+03   -.232E+03 0.866E+02 -.422E+03   0.119E+02 0.283E+01 0.216E+02
   -.652E+02 0.370E+02 -.493E+03   0.728E+02 -.351E+02 0.513E+03   -.760E+01 -.195E+01 -.207E+02
   0.209E+03 -.781E+02 0.345E+03   -.220E+03 0.762E+02 -.360E+03   0.106E+02 0.186E+01 0.150E+02
   0.188E+03 -.249E+02 0.280E+03   -.184E+03 0.455E+02 -.302E+03   -.381E+01 -.206E+02 0.224E+02
   -.184E+03 0.172E+02 -.300E+03   0.179E+03 -.369E+02 0.323E+03   0.443E+01 0.198E+02 -.226E+02
   -.235E+03 0.990E+02 -.377E+03   0.247E+03 -.963E+02 0.399E+03   -.119E+02 -.267E+01 -.223E+02
   0.135E+03 -.245E+03 -.982E+02   -.140E+03 0.258E+03 0.780E+02   0.438E+01 -.135E+02 0.203E+02
   0.136E+03 -.286E+03 -.211E+03   -.142E+03 0.303E+03 0.203E+03   0.572E+01 -.169E+02 0.754E+01
   0.147E+03 0.282E+03 -.706E+02   -.147E+03 -.298E+03 0.445E+02   -.847E-02 0.164E+02 0.261E+02
   -.306E+03 -.233E+03 0.596E+02   0.323E+03 0.233E+03 -.668E+02   -.176E+02 -.638E-01 0.720E+01
   0.171E+03 0.362E+03 0.153E+02   -.175E+03 -.388E+03 -.390E+02   0.447E+01 0.258E+02 0.238E+02
   0.979E+02 0.275E+03 -.506E+02   -.975E+02 -.298E+03 0.281E+02   -.438E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.404E+03 -.877E+02 0.833E+02   -.255E+02 0.824E+01 0.183E+02
   -.427E+03 0.507E+02 0.124E+03   0.444E+03 -.548E+02 -.130E+03   -.173E+02 0.412E+01 0.674E+01
   0.811E+02 -.374E+03 -.141E+03   -.789E+02 0.397E+03 0.133E+03   -.229E+01 -.240E+02 0.792E+01
   0.405E+03 -.593E+02 -.109E+03   -.423E+03 0.635E+02 0.116E+03   0.182E+02 -.422E+01 -.721E+01
   0.224E+02 0.341E+03 0.189E+03   -.227E+02 -.358E+03 -.181E+03   0.303E+00 0.173E+02 -.764E+01
   0.543E+03 -.645E+01 -.405E+02   -.569E+03 0.887E+01 0.474E+02   0.257E+02 -.243E+01 -.688E+01
   0.377E+03 -.702E+02 0.721E+02   -.402E+03 0.775E+02 -.536E+02   0.251E+02 -.729E+01 -.185E+02
   -.136E+03 0.231E+03 0.664E+02   0.138E+03 -.244E+03 -.459E+02   -.291E+01 0.124E+02 -.206E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.604E+01 0.157E+02 -.776E+01
   -.164E+03 -.370E+03 -.280E+01   0.168E+03 0.397E+03 0.264E+02   -.413E+01 -.272E+02 -.236E+02
   -.858E+02 -.281E+03 -.152E+01   0.856E+02 0.306E+03 0.244E+02   0.171E+00 -.242E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   0.564E-02 -.155E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.951E+01 0.217E+00 -.423E+01   0.284E-13 -.682E-12 -.118E-11   0.925E+01 -.156E-01 0.467E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86638      5.85102      9.74717         0.057192      0.015167      0.003611
      1.55239      5.21037     11.33371        -0.001004      0.001359     -0.008521
      8.40129      1.30871      6.44335        -0.001795      0.009684      0.003731
     -1.48028     10.64063      8.25402        -0.016524      0.006825      0.031728
      5.40333      6.71218      3.31549         0.003217      0.009163      0.014952
     -3.00410      7.97426      8.14444         0.005952     -0.003452     -0.015936
      3.74711      4.04976      3.36394        -0.036039      0.039640      0.013796
      3.17756      7.83480     11.28036        -0.007223     -0.012898      0.000625
      9.91091      3.96921      6.58184        -0.000973     -0.002749      0.004022
     -3.63163     11.81572     13.14112         0.005566      0.007901     -0.024200
     -1.51139      2.73565     13.06278         0.004994      0.002490     -0.000753
      5.39324      9.15803     13.16889        -0.010968     -0.008874      0.014672
      8.45951      9.18641      1.63087        -0.004490      0.000430      0.007040
      1.57307      2.77004      1.45092         0.002996      0.007602     -0.003398
     10.59130      0.09775      1.55053         0.005523     -0.005391      0.003229
     -1.50839      5.24260      8.19882         0.011993     -0.019160      0.015214
      3.11982      7.82463      8.21023         0.006044     -0.022568     -0.014099
      9.97088      3.92200      3.41889         0.003806      0.004741     -0.008315
      5.29239      1.31721      3.41048        -0.007994      0.028935      0.020217
      1.66521     10.61426     11.25021        -0.010029     -0.026817      0.016731
     -3.02234      7.99923     11.29332         0.010055      0.010112      0.014525
      8.41466      6.69907      6.51211        -0.032197      0.009695     -0.008779
      3.74567      4.08233      6.36767        -0.014751     -0.000539      0.015680
     -1.49285      2.67720      1.61031         0.001434     -0.019570     -0.005808
     -1.41496     10.69660     11.38057         0.006367      0.014028      0.014917
     -1.46208      5.26647     11.40549         0.011634     -0.035555     -0.011182
      5.34167      1.30582      6.49122        -0.035430      0.051900      0.023554
      5.40051      9.13778      1.63242        -0.009206      0.005021      0.002940
      5.38214      6.78041      6.37815         0.012700     -0.018427      0.003296
     -3.68145     11.77122      1.54451        -0.016165     -0.015619     -0.006336
      1.51029      5.18341      8.20868         0.029595     -0.014597     -0.004004
      1.58123     10.64867      8.19754        -0.005146      0.005751      0.002764
      8.37042      1.23436      3.31091         0.036164     -0.013973     -0.009936
      8.45734      9.23017     13.07696        -0.008734      0.013620      0.003091
      8.41614      6.64926      3.29059        -0.015833      0.017000      0.025541
     10.63613      0.14648     13.13623         0.003002      0.010699      0.008336
      1.53938      2.76506     12.99072        -0.012608      0.010093      0.005073
     11.76184      1.32213      1.92673        -0.006210     -0.008921      0.004778
     -1.88025      9.29347     11.69040         0.002640     -0.006374     -0.003125
      0.03173      5.43909     11.88158         0.020667     -0.000853      0.004763
     -1.81592      6.91145      7.96797         0.018779     -0.016131      0.004709
      1.84357      6.65417      7.97661        -0.010418      0.008058      0.000237
      6.83441      1.56086      6.85683        -0.009715     -0.006833      0.000303
      4.92579     10.85218     13.16049         0.013878     -0.002827      0.001068
      6.80067      9.47618      2.12580        -0.004268      0.005125     -0.003995
     -4.77022     10.56986     12.73608         0.000897      0.023346     -0.001204
      8.82433      2.63865      2.98750        -0.010467      0.010419     -0.001692
      4.99758      5.31369      6.46899        -0.008161     -0.009723      0.001839
      4.94663      2.97274      3.37941         0.006257      0.010149      0.004046
      2.04067      8.95964     11.16197        -0.007149     -0.002458     -0.002629
      0.09138     10.36955      7.84205        -0.023556     -0.013515     -0.015640
      8.72814      5.03475      6.75900        -0.011979     -0.004107     -0.009249
      0.12967      2.41981     12.52603         0.009325      0.000252     -0.000181
      2.03907      1.07485      1.48479         0.001664     -0.014175     -0.000073
      6.92873      6.44776      2.79819        -0.017333     -0.010621     -0.010433
     11.34666      3.75852      2.36851        -0.010130      0.015959      0.008395
     -2.27370     11.74615     12.05329         0.005239      0.004385      0.001487
     -2.07233      4.14600     12.23011        -0.004785      0.015448     -0.007549
     11.14340      4.19676      7.55300         0.001444     -0.003368      0.004318
      4.32096      7.69775      6.96755         0.001137      0.012591     -0.011576
      4.84116      0.25095      7.50906         0.015817     -0.001135     -0.015936
      4.31968      8.16935     12.32197         0.005066      0.006616      0.001365
      4.81284      8.00616      2.51944        -0.006336     -0.005012     -0.001292
      4.25095      0.33009      2.45796         0.002042      0.002565      0.006050
     -4.23865      7.74484      7.17036        -0.006150     -0.001147     -0.010844
      2.12376      3.86225     12.05028        -0.011565      0.006930     -0.003003
      2.67366      3.78239      2.22391         0.007466     -0.007723     -0.006394
      2.70052     11.57248     12.23032        -0.006215     -0.016106     -0.014964
      9.01498      7.78446      2.47656         0.011378     -0.007535      0.000325
      2.07831     11.67961      7.15988         0.017965     -0.003008     -0.011484
      2.55663      4.26043      7.62346         0.007662     -0.002502     -0.015720
     -4.37844      8.11889     12.36783         0.007583     -0.024707     -0.006905
      9.25395      0.18744      2.66086         0.003194     -0.010476     -0.000467
     -0.05375      2.83222      2.07102         0.002960      0.008039      0.008499
      0.02885     10.89389     11.78085        -0.014673      0.003381     -0.008304
     -2.16093      6.55672     11.74031        -0.019537      0.022722      0.006349
      0.14063      4.85996      7.67881         0.011435      0.008821      0.005422
      2.37521      9.39576      7.99014         0.005837      0.003683     -0.011356
      4.56357      2.55976      6.72710         0.000264     -0.009456     -0.009833
      7.02832      9.08671     12.57815         0.004424     -0.007217     -0.004823
      4.47757     10.31518      1.82522         0.000992     -0.005567     -0.012992
      2.45493      1.57884     12.82866         0.013745     -0.022278      0.007692
      9.14571      5.37760      2.94755         0.009854     -0.009872     -0.001212
      6.73572      7.05158      6.97942         0.003718      0.007182     -0.007533
      6.93576      0.99709      2.90550        -0.008092     -0.006280     -0.010054
     -2.36891      9.46415      7.74193         0.005871      0.010680     -0.012602
      2.44496      6.44418     11.74503        -0.005275     -0.017568     -0.004043
      4.45764      5.49720      3.02737         0.005498      0.000641     -0.008844
     11.23508      1.45934     12.65024        -0.004738     -0.003448     -0.017056
     -4.30188     10.47044      2.04027        -0.007774     -0.000452      0.015530
      9.28436      2.47623      6.98165         0.002790     -0.006080      0.013676
     -1.59566      2.95029      0.11001        -0.003834     -0.000605      0.007637
     -1.53655     10.96334      9.83892         0.008204     -0.003081      0.010891
     -1.45329      4.92107      9.94424        -0.005303     -0.003989     -0.000764
      3.80629      7.58939      9.78471         0.003735      0.013458      0.003812
      5.24085      0.73576      5.09762         0.008379     -0.026186     -0.006183
      5.41120      8.62640      0.20948        -0.000523     -0.008129     -0.000543
     -3.11442     11.57865      0.13019         0.005171     -0.006757     -0.020797
     10.37659      3.83618      5.05116         0.007794     -0.003973     -0.018478
      5.44433      7.18336      4.86515        -0.003339      0.008959     -0.003091
     -3.47238      8.10124      9.67254        -0.017255      0.004955      0.029121
      1.51318      4.90062      9.74887        -0.000642      0.013220     -0.004053
      3.05903      4.12985      4.81465         0.011118     -0.000689      0.021865
     10.07676      0.31648     14.55574        -0.003374      0.002510      0.022300
      8.52450      8.98521     14.58229        -0.000894      0.000401     -0.007942
      8.48309      0.99720      4.85747        -0.000831     -0.002291     -0.002203
      1.68668     11.24149      9.58034         0.009595      0.017050      0.011183
      1.53533      3.30553     14.40285        -0.008553      0.013104     -0.009840
      8.39439      6.98732      4.75421         0.006468      0.000859     -0.018774
 -----------------------------------------------------------------------------------
    total drift:                               -0.253875      0.201528      0.445285


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97138614 eV

  energy  without entropy=    -1008.97138614  energy(sigma->0) =    -1008.97138614
 
 d Force = 0.2354468E-05[ 0.109E-05, 0.362E-05]  d Energy = 0.2291214E-05 0.633E-07
 d Force =-0.2649615E-01[-0.265E-01,-0.265E-01]  d Ewald  =-0.2688401E-01 0.388E-03


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


    POTLOK:  cpu time      2.2834: real time      2.2888


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


 stress matrix after NEB project (eV)
     -0.11466     -0.00813     -0.01346
     -0.01047      0.13366      0.07582
     -0.01333      0.07811      0.00729
  FORCES: max atom, RMS     0.067109    0.021472
  FORCE total and by dimension    0.224171    0.057192
  Stress total and by dimension    0.208444    0.133660


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


    WAVPRE:  cpu time      0.0208: real time      0.0211
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45316.75 KBytes
  max/ min on nodes  :       1552.28        991.91

    ORTHCH:  cpu time      0.1644: real time      0.1648
    POTLOK:  cpu time      2.3281: real time      2.3336
    EDDIAG:  cpu time      0.5023: real time      0.5035
     LOOP+:  cpu time     28.2325: real time     28.3049


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




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


    TRIAL :  cpu time      2.7865: real time      2.7931
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7947: real time      2.8012

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.4471891E-03  (-0.1893413E-01)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3417495 magnetization       0.0575069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65850.03804365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48352260
  PAW double counting   =     84575.16754980   -92009.54104009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.54648660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97094041 eV

  energy without entropy =    -1008.97094041  energy(sigma->0) =    -1008.97094041


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




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


    TRIAL :  cpu time      3.1346: real time      3.1420
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1356: real time      3.1432

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.9146727E-03  (-0.9146713E-03)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3417495 magnetization       0.0575069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65850.03804365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48352260
  PAW double counting   =     84575.16754980   -92009.54104009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.54740127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97185508 eV

  energy without entropy =    -1008.97185508  energy(sigma->0) =    -1008.97185508


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




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


    TRIAL :  cpu time      3.3287: real time      3.3366
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3298: real time      3.3380

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.6111601E-04  (-0.6111731E-04)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3417495 magnetization       0.0575069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65850.03804365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48352260
  PAW double counting   =     84575.16754980   -92009.54104009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.54746238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97191620 eV

  energy without entropy =    -1008.97191620  energy(sigma->0) =    -1008.97191620


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




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


    TRIAL :  cpu time      2.5760: real time      2.5821
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5774: real time      2.5836

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.5893729E-05  (-0.5894072E-05)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      164.3417495 magnetization       0.0575069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65850.03804365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48352260
  PAW double counting   =     84575.16754980   -92009.54104009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.54746828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97192209 eV

  energy without entropy =    -1008.97192209  energy(sigma->0) =    -1008.97192209


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




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


    TRIAL :  cpu time      1.9866: real time      1.9913
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      2.1394: real time      2.1449

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.6532355E-06  (-0.6535905E-06)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3425729 magnetization       0.0573372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65850.03804365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48352260
  PAW double counting   =     84575.16754980   -92009.54104009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.54746893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97192274 eV

  energy without entropy =    -1008.97192274  energy(sigma->0) =    -1008.97192274


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




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


    POTLOK:  cpu time      0.4826: real time      0.4838
    SETDIJ:  cpu time      1.7756: real time      1.7798
    TRIAL :  cpu time      1.9105: real time      1.9154
    CORREC:  cpu time      3.3302: real time      3.3383
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.6551: real time      7.6740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4025285E-04  (-0.9698367E-05)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3417171 magnetization       0.0573122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65849.37610114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45838856
  PAW double counting   =     84571.41853375   -92005.89557565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.08068554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97188249 eV

  energy without entropy =    -1008.97188249  energy(sigma->0) =    -1008.97188249


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




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


    POTLOK:  cpu time      0.4814: real time      0.4825
    SETDIJ:  cpu time      1.8243: real time      1.8286
    TRIAL :  cpu time      1.8708: real time      1.8755
    CORREC:  cpu time      3.1996: real time      3.2075
    CHARGE:  cpu time      0.1667: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      7.5440: real time      7.5625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187147E-04  (-0.7384872E-04)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3408441 magnetization       0.0572348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65849.26977175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45467084
  PAW double counting   =     84571.20398587   -92005.59964926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.26468760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97189436 eV

  energy without entropy =    -1008.97189436  energy(sigma->0) =    -1008.97189436


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




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


    POTLOK:  cpu time      0.5632: real time      0.5645
    SETDIJ:  cpu time      1.8127: real time      1.8184
    TRIAL :  cpu time      1.9259: real time      1.9317
    CORREC:  cpu time      3.2051: real time      3.2145
    CHARGE:  cpu time      0.1565: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.6644: real time      7.6873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7490935E-04  (-0.1129294E-04)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3411238 magnetization       0.0572951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65849.78197731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48004614
  PAW double counting   =     84570.57605507   -92004.88337828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.86627243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97196927 eV

  energy without entropy =    -1008.97196927  energy(sigma->0) =    -1008.97196927


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




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


    POTLOK:  cpu time      0.4867: real time      0.4879
    SETDIJ:  cpu time      1.8183: real time      1.8233
    TRIAL :  cpu time      1.9180: real time      1.9239
    CORREC:  cpu time      3.1907: real time      3.1998
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.5702: real time      7.5921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1998362E-04  (-0.8090488E-05)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3421195 magnetization       0.0573945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65849.82472103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48254995
  PAW double counting   =     84570.45706163   -92004.75876822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.83166911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97198926 eV

  energy without entropy =    -1008.97198926  energy(sigma->0) =    -1008.97198926


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4897: real time      0.4913
    SETDIJ:  cpu time      1.8234: real time      1.8283
    TRIAL :  cpu time      1.9015: real time      1.9072
    CORREC:  cpu time      3.3024: real time      3.3116
    EDDIAG:  cpu time      0.4988: real time      0.5000
    CHARGE:  cpu time      0.1545: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      8.1711: real time      8.1949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8648334E-05  (-0.5370997E-05)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3431808 magnetization       0.0574439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47216437
  Ewald energy   TEWEN  =     -3604.24544844
  -Hartree energ DENC   =    -65849.82496949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48221617
  PAW double counting   =     84570.51569209   -92004.86289899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.78559523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97199790 eV

  energy without entropy =    -1008.97199790  energy(sigma->0) =    -1008.97199790


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


  average scaling for gradient   0.7320


 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 -86.1193       2 -53.9156       3 -54.1868       4 -54.2163       5 -53.7662
       6 -51.7226       7 -51.9319       8 -52.4408       9 -51.6598      10-105.9935
      11-105.8925      12-105.5038      13-105.8832      14-105.3953      15-106.0181
      16-104.7395      17-106.0083      18-105.3397      19-105.6620      20-105.8105
      21-105.3264      22-104.7857      23-105.6229      24 -84.8965      25 -85.5199
      26 -85.1872      27 -86.0268      28 -85.4167      29 -85.2313      30 -85.0263
      31 -85.2586      32 -86.1322      33 -85.5064      34 -84.9000      35 -85.1993
      36 -85.0684      37 -85.4132      38-125.2955      39-125.5164      40-126.2078
      41-123.5352      42-125.4791      43-126.8080      44-125.2933      45-125.5715
      46-125.2950      47-125.4940      48-125.3810      49-123.9442      50-124.3070
      51-126.8681      52-123.4736      53-125.5591      54-125.2525      55-126.2162
      56-125.0536      57-125.5711      58-125.3407      59-123.4212      60-125.4829
      61-126.7364      62-124.1518      63-126.2314      64-125.3415      65-123.4548
      66-126.2670      67-123.8123      68-125.4193      69-125.3574      70-126.7880
      71-125.3857      72-125.0493      73-125.5971      74-125.0482      75-125.5747
      76-125.3132      77-125.0519      78-126.0791      79-125.8639      80-125.0800
      81-125.6611      82-125.6496      83-125.3070      84-125.0600      85-125.5224
      86-125.0996      87-125.2956      88-125.0725      89-125.2932      90-125.2761
      91-125.0706      92-125.2926      93-126.6183      94-125.1583      95-124.8821
      96-125.8885      97-125.4647      98-125.3211      99-123.6697     100-126.1845
     101-123.6793     102-126.3141     103-123.7507     104-125.3467     105-125.3025
     106-126.6027     107-125.9636     108-125.4130     109-125.1579
 
 
 
 E-fermi :   1.7379     XC(G=0):  -6.5005     alpha+bet : -5.9192

 Fermi energy:         1.7379305510

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1628      1.00000
      2    -140.1327      1.00000
      3    -139.8615      1.00000
      4    -139.7105      1.00000
      5    -138.3779      1.00000
      6    -137.8676      1.00000
      7    -137.6573      1.00000
      8    -137.5962      1.00000
      9    -113.5133      1.00000
     10    -106.8422      1.00000
     11    -106.8348      1.00000
     12    -106.8170      1.00000
     13    -106.7155      1.00000
     14    -106.7076      1.00000
     15    -106.6342      1.00000
     16    -106.4856      1.00000
     17    -106.4462      1.00000
     18    -106.3272      1.00000
     19    -106.2179      1.00000
     20    -106.1631      1.00000
     21    -106.1484      1.00000
     22    -105.6087      1.00000
     23    -105.5621      1.00000
     24     -94.4150      1.00000
     25     -94.3948      1.00000
     26     -94.3824      1.00000
     27     -94.3688      1.00000
     28     -94.3322      1.00000
     29     -94.3010      1.00000
     30     -94.1029      1.00000
     31     -94.0913      1.00000
     32     -94.0456      1.00000
     33     -93.9486      1.00000
     34     -93.9381      1.00000
     35     -93.8933      1.00000
     36     -92.6182      1.00000
     37     -92.5935      1.00000
     38     -92.5707      1.00000
     39     -92.1174      1.00000
     40     -92.0711      1.00000
     41     -92.0593      1.00000
     42     -91.9185      1.00000
     43     -91.8560      1.00000
     44     -91.8537      1.00000
     45     -91.8456      1.00000
     46     -91.7929      1.00000
     47     -91.7827      1.00000
     48     -69.4830      1.00000
     49     -69.4220      1.00000
     50     -69.3526      1.00000
     51     -66.5822      1.00000
     52     -66.5819      1.00000
     53     -66.5693      1.00000
     54     -66.5641      1.00000
     55     -66.5605      1.00000
     56     -66.5552      1.00000
     57     -66.5436      1.00000
     58     -66.5429      1.00000
     59     -66.5380      1.00000
     60     -66.4557      1.00000
     61     -66.4511      1.00000
     62     -66.4496      1.00000
     63     -66.4388      1.00000
     64     -66.4289      1.00000
     65     -66.4186      1.00000
     66     -66.3891      1.00000
     67     -66.3620      1.00000
     68     -66.3365      1.00000
     69     -66.2402      1.00000
     70     -66.2171      1.00000
     71     -66.1989      1.00000
     72     -66.1868      1.00000
     73     -66.1849      1.00000
     74     -66.1369      1.00000
     75     -66.0819      1.00000
     76     -66.0626      1.00000
     77     -66.0226      1.00000
     78     -65.9742      1.00000
     79     -65.9570      1.00000
     80     -65.9194      1.00000
     81     -65.9096      1.00000
     82     -65.9040      1.00000
     83     -65.8968      1.00000
     84     -65.8826      1.00000
     85     -65.8571      1.00000
     86     -65.8434      1.00000
     87     -65.3794      1.00000
     88     -65.3359      1.00000
     89     -65.3308      1.00000
     90     -65.2954      1.00000
     91     -65.2911      1.00000
     92     -65.2490      1.00000
     93     -25.6611      1.00000
     94     -25.3389      1.00000
     95     -24.9561      1.00000
     96     -24.9495      1.00000
     97     -24.9259      1.00000
     98     -24.8665      1.00000
     99     -24.6650      1.00000
    100     -24.6358      1.00000
    101     -24.5200      1.00000
    102     -24.4914      1.00000
    103     -24.3352      1.00000
    104     -24.3022      1.00000
    105     -24.1815      1.00000
    106     -24.1582      1.00000
    107     -23.8985      1.00000
    108     -23.3378      1.00000
    109     -23.2906      1.00000
    110     -23.1559      1.00000
    111     -23.1140      1.00000
    112     -22.9432      1.00000
    113     -22.8661      1.00000
    114     -22.8328      1.00000
    115     -22.7194      1.00000
    116     -22.6002      1.00000
    117     -22.5685      1.00000
    118     -22.5406      1.00000
    119     -22.4753      1.00000
    120     -22.4313      1.00000
    121     -22.3734      1.00000
    122     -22.3287      1.00000
    123     -22.2877      1.00000
    124     -22.2448      1.00000
    125     -22.2352      1.00000
    126     -22.2226      1.00000
    127     -22.1979      1.00000
    128     -22.1660      1.00000
    129     -22.1330      1.00000
    130     -22.1022      1.00000
    131     -22.0146      1.00000
    132     -21.9893      1.00000
    133     -21.9716      1.00000
    134     -21.9661      1.00000
    135     -21.9607      1.00000
    136     -21.9522      1.00000
    137     -21.9414      1.00000
    138     -21.9361      1.00000
    139     -21.9050      1.00000
    140     -21.9014      1.00000
    141     -21.8731      1.00000
    142     -21.8564      1.00000
    143     -21.8393      1.00000
    144     -21.7982      1.00000
    145     -21.7928      1.00000
    146     -21.7632      1.00000
    147     -21.7399      1.00000
    148     -21.7365      1.00000
    149     -21.7118      1.00000
    150     -21.6845      1.00000
    151     -21.6649      1.00000
    152     -21.6364      1.00000
    153     -21.3233      1.00000
    154     -20.7347      1.00000
    155     -20.6783      1.00000
    156     -20.5386      1.00000
    157     -20.4272      1.00000
    158     -20.3814      1.00000
    159     -20.0354      1.00000
    160     -19.9620      1.00000
    161     -19.8002      1.00000
    162     -19.7452      1.00000
    163     -19.6951      1.00000
    164     -19.5285      1.00000
    165     -14.0842      1.00000
    166     -13.2733      1.00000
    167     -13.2266      1.00000
    168     -13.1317      1.00000
    169     -12.9979      1.00000
    170     -12.5811      1.00000
    171     -12.1700      1.00000
    172     -12.1132      1.00000
    173     -12.0658      1.00000
    174     -12.0092      1.00000
    175     -11.7950      1.00000
    176     -11.7893      1.00000
    177     -11.7522      1.00000
    178     -11.4997      1.00000
    179     -11.3849      1.00000
    180     -10.8053      1.00000
    181     -10.7896      1.00000
    182     -10.7714      1.00000
    183     -10.6865      1.00000
    184     -10.4607      1.00000
    185     -10.2890      1.00000
    186     -10.2347      1.00000
    187     -10.1934      1.00000
    188     -10.1317      1.00000
    189     -10.0159      1.00000
    190      -9.9812      1.00000
    191      -9.9328      1.00000
    192      -9.8544      1.00000
    193      -9.7583      1.00000
    194      -9.7337      1.00000
    195      -9.6952      1.00000
    196      -9.5474      1.00000
    197      -9.5190      1.00000
    198      -9.4968      1.00000
    199      -9.3932      1.00000
    200      -9.3406      1.00000
    201      -9.2956      1.00000
    202      -9.2431      1.00000
    203      -9.1492      1.00000
    204      -9.1350      1.00000
    205      -9.0720      1.00000
    206      -9.0186      1.00000
    207      -8.9832      1.00000
    208      -8.9075      1.00000
    209      -8.8903      1.00000
    210      -8.8644      1.00000
    211      -8.8380      1.00000
    212      -8.8274      1.00000
    213      -8.8053      1.00000
    214      -8.7720      1.00000
    215      -8.7110      1.00000
    216      -8.6396      1.00000
    217      -8.5700      1.00000
    218      -8.5307      1.00000
    219      -8.4953      1.00000
    220      -8.4452      1.00000
    221      -8.4253      1.00000
    222      -8.4026      1.00000
    223      -8.2738      1.00000
    224      -8.2190      1.00000
    225      -7.9761      1.00000
    226      -7.9365      1.00000
    227      -7.6191      1.00000
    228      -7.5940      1.00000
    229      -7.3985      1.00000
    230      -7.3733      1.00000
    231      -7.3507      1.00000
    232      -7.3121      1.00000
    233      -7.1605      1.00000
    234      -7.1298      1.00000
    235      -7.0905      1.00000
    236      -7.0302      1.00000
    237      -6.9982      1.00000
    238      -6.9470      1.00000
    239      -6.8307      1.00000
    240      -6.7957      1.00000
    241      -6.7521      1.00000
    242      -6.7072      1.00000
    243      -6.6403      1.00000
    244      -6.6371      1.00000
    245      -6.6071      1.00000
    246      -6.5603      1.00000
    247      -6.5453      1.00000
    248      -6.5147      1.00000
    249      -6.5137      1.00000
    250      -6.4770      1.00000
    251      -6.4735      1.00000
    252      -6.4459      1.00000
    253      -6.4082      1.00000
    254      -6.3837      1.00000
    255      -6.3668      1.00000
    256      -6.3598      1.00000
    257      -6.3395      1.00000
    258      -6.3007      1.00000
    259      -6.2824      1.00000
    260      -6.2635      1.00000
    261      -6.2378      1.00000
    262      -6.1543      1.00000
    263      -6.1229      1.00000
    264      -6.0855      1.00000
    265      -6.0773      1.00000
    266      -5.9550      1.00000
    267      -5.9261      1.00000
    268      -5.8716      1.00000
    269      -5.8516      1.00000
    270      -5.8391      1.00000
    271      -5.8303      1.00000
    272      -5.8102      1.00000
    273      -5.7929      1.00000
    274      -5.7751      1.00000
    275      -5.7345      1.00000
    276      -5.7046      1.00000
    277      -5.6812      1.00000
    278      -5.5801      1.00000
    279      -5.5085      1.00000
    280      -5.4879      1.00000
    281      -5.4810      1.00000
    282      -5.4460      1.00000
    283      -5.4306      1.00000
    284      -5.4213      1.00000
    285      -5.3933      1.00000
    286      -5.3472      1.00000
    287      -5.3422      1.00000
    288      -5.3324      1.00000
    289      -5.3134      1.00000
    290      -5.2915      1.00000
    291      -5.2678      1.00000
    292      -5.2422      1.00000
    293      -5.2324      1.00000
    294      -5.1871      1.00000
    295      -5.1618      1.00000
    296      -5.1457      1.00000
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    299      -5.1028      1.00000
    300      -5.0953      1.00000
    301      -5.0848      1.00000
    302      -5.0739      1.00000
    303      -5.0512      1.00000
    304      -5.0275      1.00000
    305      -5.0147      1.00000
    306      -4.9909      1.00000
    307      -4.9574      1.00000
    308      -4.9399      1.00000
    309      -4.9267      1.00000
    310      -4.8559      1.00000
    311      -4.8485      1.00000
    312      -4.7835      1.00000
    313      -4.7638      1.00000
    314      -4.6931      1.00000
    315      -4.6357      1.00000
    316      -4.6346      1.00000
    317      -4.6148      1.00000
    318      -4.5773      1.00000
    319      -4.5207      1.00000
    320      -4.4965      1.00000
    321      -4.4855      1.00000
    322      -4.4459      1.00000
    323      -4.3777      1.00000
    324      -4.3516      1.00000
    325      -4.3332      1.00000
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    336      -4.0358      1.00000
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    340      -3.9858      1.00000
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    344      -3.8937      1.00000
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    365      -3.3391      1.00000
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    372      -2.9168      1.00000
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    381      -0.1004      1.00000
    382      -0.0517      1.00000
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    384      -0.0002      1.00000
    385       0.0489      1.00000
    386       1.1738      1.00000
    387       3.3631      0.00000
    388       4.0420      0.00000
    389       4.1390      0.00000
    390       4.5011      0.00000
    391       4.5056      0.00000
    392       4.6375      0.00000
    393       4.7491      0.00000
    394       4.8426      0.00000
    395       5.0366      0.00000
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    397       5.1456      0.00000
    398       5.2805      0.00000
    399       5.3383      0.00000
    400       5.3560      0.00000
    401       5.4845      0.00000
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    409       6.0027      0.00000
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    427       6.8064      0.00000
    428       6.8310      0.00000
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    430       6.8879      0.00000
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    432       6.9151      0.00000
    433       6.9395      0.00000
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    450       7.3964      0.00000
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    478       8.1473      0.00000
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    480       8.2442      0.00000
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    520       9.4706      0.00000
 Fermi energy:         1.7379305510

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1628      1.00000
      2    -140.1327      1.00000
      3    -139.8614      1.00000
      4    -139.7106      1.00000
      5    -138.3778      1.00000
      6    -137.8676      1.00000
      7    -137.6573      1.00000
      8    -137.5962      1.00000
      9    -113.3719      1.00000
     10    -106.8422      1.00000
     11    -106.8345      1.00000
     12    -106.8170      1.00000
     13    -106.7155      1.00000
     14    -106.7076      1.00000
     15    -106.6341      1.00000
     16    -106.4856      1.00000
     17    -106.4462      1.00000
     18    -106.3272      1.00000
     19    -106.2179      1.00000
     20    -106.1631      1.00000
     21    -106.1484      1.00000
     22    -105.6087      1.00000
     23    -105.5621      1.00000
     24     -94.4150      1.00000
     25     -94.3948      1.00000
     26     -94.3824      1.00000
     27     -94.3687      1.00000
     28     -94.3322      1.00000
     29     -94.3009      1.00000
     30     -94.1029      1.00000
     31     -94.0914      1.00000
     32     -94.0456      1.00000
     33     -93.9486      1.00000
     34     -93.9380      1.00000
     35     -93.8933      1.00000
     36     -92.6177      1.00000
     37     -92.5935      1.00000
     38     -92.5706      1.00000
     39     -92.1174      1.00000
     40     -92.0711      1.00000
     41     -92.0593      1.00000
     42     -91.9185      1.00000
     43     -91.8560      1.00000
     44     -91.8537      1.00000
     45     -91.8456      1.00000
     46     -91.7929      1.00000
     47     -91.7827      1.00000
     48     -69.3062      1.00000
     49     -69.2728      1.00000
     50     -69.2204      1.00000
     51     -66.5822      1.00000
     52     -66.5814      1.00000
     53     -66.5693      1.00000
     54     -66.5636      1.00000
     55     -66.5605      1.00000
     56     -66.5552      1.00000
     57     -66.5436      1.00000
     58     -66.5421      1.00000
     59     -66.5380      1.00000
     60     -66.4557      1.00000
     61     -66.4511      1.00000
     62     -66.4496      1.00000
     63     -66.4388      1.00000
     64     -66.4289      1.00000
     65     -66.4186      1.00000
     66     -66.3890      1.00000
     67     -66.3620      1.00000
     68     -66.3364      1.00000
     69     -66.2402      1.00000
     70     -66.2171      1.00000
     71     -66.1989      1.00000
     72     -66.1868      1.00000
     73     -66.1849      1.00000
     74     -66.1369      1.00000
     75     -66.0819      1.00000
     76     -66.0625      1.00000
     77     -66.0225      1.00000
     78     -65.9742      1.00000
     79     -65.9570      1.00000
     80     -65.9194      1.00000
     81     -65.9096      1.00000
     82     -65.9041      1.00000
     83     -65.8968      1.00000
     84     -65.8826      1.00000
     85     -65.8572      1.00000
     86     -65.8434      1.00000
     87     -65.3794      1.00000
     88     -65.3358      1.00000
     89     -65.3308      1.00000
     90     -65.2953      1.00000
     91     -65.2911      1.00000
     92     -65.2490      1.00000
     93     -25.6608      1.00000
     94     -25.3385      1.00000
     95     -24.9557      1.00000
     96     -24.9488      1.00000
     97     -24.9256      1.00000
     98     -24.8664      1.00000
     99     -24.6628      1.00000
    100     -24.6342      1.00000
    101     -24.5189      1.00000
    102     -24.4895      1.00000
    103     -24.3352      1.00000
    104     -24.3022      1.00000
    105     -24.1814      1.00000
    106     -24.1582      1.00000
    107     -23.8984      1.00000
    108     -23.3372      1.00000
    109     -23.2905      1.00000
    110     -23.1537      1.00000
    111     -23.1131      1.00000
    112     -22.9423      1.00000
    113     -22.8660      1.00000
    114     -22.8326      1.00000
    115     -22.7184      1.00000
    116     -22.5983      1.00000
    117     -22.5668      1.00000
    118     -22.5399      1.00000
    119     -22.4730      1.00000
    120     -22.4292      1.00000
    121     -22.3732      1.00000
    122     -22.3286      1.00000
    123     -22.2745      1.00000
    124     -22.2429      1.00000
    125     -22.2337      1.00000
    126     -22.2221      1.00000
    127     -22.1978      1.00000
    128     -22.1658      1.00000
    129     -22.1328      1.00000
    130     -22.0954      1.00000
    131     -22.0136      1.00000
    132     -21.9888      1.00000
    133     -21.9708      1.00000
    134     -21.9656      1.00000
    135     -21.9607      1.00000
    136     -21.9472      1.00000
    137     -21.9406      1.00000
    138     -21.9358      1.00000
    139     -21.9037      1.00000
    140     -21.9000      1.00000
    141     -21.8729      1.00000
    142     -21.8559      1.00000
    143     -21.8391      1.00000
    144     -21.7980      1.00000
    145     -21.7911      1.00000
    146     -21.7603      1.00000
    147     -21.7397      1.00000
    148     -21.7365      1.00000
    149     -21.7116      1.00000
    150     -21.6845      1.00000
    151     -21.6649      1.00000
    152     -21.6364      1.00000
    153     -21.2667      1.00000
    154     -20.7345      1.00000
    155     -20.6420      1.00000
    156     -20.5385      1.00000
    157     -20.4271      1.00000
    158     -20.3773      1.00000
    159     -20.0354      1.00000
    160     -19.9616      1.00000
    161     -19.8002      1.00000
    162     -19.7451      1.00000
    163     -19.6949      1.00000
    164     -19.5283      1.00000
    165     -14.0837      1.00000
    166     -13.2718      1.00000
    167     -13.2263      1.00000
    168     -13.1308      1.00000
    169     -12.9973      1.00000
    170     -12.5804      1.00000
    171     -12.1689      1.00000
    172     -12.1128      1.00000
    173     -12.0653      1.00000
    174     -12.0075      1.00000
    175     -11.7948      1.00000
    176     -11.7888      1.00000
    177     -11.7519      1.00000
    178     -11.4995      1.00000
    179     -11.3847      1.00000
    180     -10.8045      1.00000
    181     -10.7876      1.00000
    182     -10.7708      1.00000
    183     -10.6859      1.00000
    184     -10.4589      1.00000
    185     -10.2871      1.00000
    186     -10.2331      1.00000
    187     -10.1922      1.00000
    188     -10.1310      1.00000
    189     -10.0150      1.00000
    190      -9.9804      1.00000
    191      -9.9306      1.00000
    192      -9.8532      1.00000
    193      -9.7577      1.00000
    194      -9.7329      1.00000
    195      -9.6935      1.00000
    196      -9.5467      1.00000
    197      -9.5179      1.00000
    198      -9.4963      1.00000
    199      -9.3923      1.00000
    200      -9.3403      1.00000
    201      -9.2945      1.00000
    202      -9.2416      1.00000
    203      -9.1475      1.00000
    204      -9.1342      1.00000
    205      -9.0712      1.00000
    206      -9.0175      1.00000
    207      -8.9828      1.00000
    208      -8.9064      1.00000
    209      -8.8898      1.00000
    210      -8.8639      1.00000
    211      -8.8360      1.00000
    212      -8.8268      1.00000
    213      -8.8051      1.00000
    214      -8.7717      1.00000
    215      -8.7107      1.00000
    216      -8.6391      1.00000
    217      -8.5694      1.00000
    218      -8.5295      1.00000
    219      -8.4941      1.00000
    220      -8.4442      1.00000
    221      -8.4249      1.00000
    222      -8.4013      1.00000
    223      -8.2725      1.00000
    224      -8.2186      1.00000
    225      -7.9545      1.00000
    226      -7.9339      1.00000
    227      -7.6110      1.00000
    228      -7.5933      1.00000
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    232      -7.3104      1.00000
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    236      -7.0285      1.00000
    237      -6.9948      1.00000
    238      -6.9455      1.00000
    239      -6.8303      1.00000
    240      -6.7950      1.00000
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    242      -6.7015      1.00000
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    250      -6.4766      1.00000
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    253      -6.4067      1.00000
    254      -6.3818      1.00000
    255      -6.3658      1.00000
    256      -6.3583      1.00000
    257      -6.3391      1.00000
    258      -6.3002      1.00000
    259      -6.2820      1.00000
    260      -6.2602      1.00000
    261      -6.2362      1.00000
    262      -6.1532      1.00000
    263      -6.1221      1.00000
    264      -6.0827      1.00000
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    266      -5.9535      1.00000
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    268      -5.8705      1.00000
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    270      -5.8386      1.00000
    271      -5.8298      1.00000
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    502       8.8931      0.00000
    503       8.9183      0.00000
    504       8.9396      0.00000
    505       8.9512      0.00000
    506       8.9780      0.00000
    507       8.9972      0.00000
    508       9.0252      0.00000
    509       9.0705      0.00000
    510       9.1364      0.00000
    511       9.1771      0.00000
    512       9.2106      0.00000
    513       9.2463      0.00000
    514       9.2762      0.00000
    515       9.2990      0.00000
    516       9.3187      0.00000
    517       9.3278      0.00000
    518       9.4029      0.00000
    519       9.4152      0.00000
    520       9.4819      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.942  15.969 -16.248  -0.007   0.011   0.011  -0.007   0.009
 15.969   3.731  -6.565   0.009  -0.001  -0.005   0.010  -0.000
-16.248  -6.565  15.481  -0.012   0.002   0.007  -0.004   0.002
 -0.007   0.009  -0.012 -72.913  -0.003   0.004 -63.574  -0.002
  0.011  -0.001   0.002  -0.003 -72.966  -0.009  -0.002 -63.621
  0.011  -0.005   0.007   0.004  -0.009 -72.922   0.003  -0.008
 -0.007   0.010  -0.004 -63.574  -0.002   0.003 -55.485  -0.002
  0.009  -0.000   0.002  -0.002 -63.621  -0.008  -0.002 -55.526
  0.009  -0.005   0.006   0.003  -0.008 -63.583   0.002  -0.006
 -0.040  -0.017   0.055   8.761  -0.001   0.004   5.156  -0.001
 -0.001  -0.004   0.012  -0.001   8.746  -0.006  -0.001   5.156
  0.017   0.006  -0.007   0.004  -0.006   8.765   0.010  -0.005
  0.001  -0.003  -0.038   0.011   0.001  -0.013   0.005   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.028   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.002  -0.005   0.001   0.011   0.006   0.001   0.010
 -0.008  -0.002  -0.019   0.015   0.000   0.008   0.011   0.000
 -0.027  -0.008   0.076  -0.027  -0.001   0.024  -0.021  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.013
  0.011  -0.009   0.050  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.005  -0.003  -0.001  -0.006
 -0.009  -0.005   0.040  -0.023  -0.000   0.001  -0.022  -0.000
  0.038   0.032  -0.011   0.039   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.001  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.002  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002   0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.004  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.003   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.910  15.928 -16.244   0.013   0.011  -0.002   0.013   0.010
 15.928   3.753  -6.501  -0.002  -0.001   0.002  -0.003  -0.000
-16.244  -6.501  15.865   0.040   0.004  -0.021   0.023   0.004
  0.013  -0.002   0.040 -72.823  -0.002   0.016 -63.493  -0.001
  0.011  -0.001   0.004  -0.002 -72.842  -0.004  -0.001 -63.526
 -0.002   0.002  -0.021   0.016  -0.004 -72.819   0.004  -0.004
  0.013  -0.003   0.023 -63.493  -0.001   0.004 -55.409  -0.000
  0.010  -0.000   0.004  -0.001 -63.526  -0.004  -0.000 -55.450
 -0.003   0.003  -0.010   0.004  -0.004 -63.500  -0.004  -0.003
  0.021   0.003  -0.049   8.698  -0.008   0.101   5.091  -0.008
  0.002  -0.003   0.008  -0.008   8.854   0.003  -0.008   5.266
 -0.018  -0.006   0.041   0.101   0.003   8.806   0.111   0.004
  0.010  -0.052   0.060  -0.011  -0.001  -0.003  -0.009  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.018  -0.032   0.039  -0.007   0.006   0.004  -0.005   0.006
 -0.004  -0.002   0.004  -0.001   0.012   0.007  -0.001   0.013
 -0.002  -0.028   0.034   0.004  -0.000   0.016   0.006  -0.000
 -0.087   0.027   0.117   0.011   0.001   0.000   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.002  -0.004   0.001   0.000
 -0.041   0.014   0.062   0.002   0.001  -0.006   0.002   0.001
  0.155   0.065  -0.032  -0.031  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.030  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.023  -0.001   0.013  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.037  -0.001  -0.013  -0.036  -0.002
  0.001   0.000  -0.004  -0.012   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.080   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.099  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.112   0.031   0.018  -0.119  -0.034  -0.020   0.005   0.001  -0.001   0.238  -0.014   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.680   0.018  -0.375  -0.741  -0.018   0.401   0.021   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.031  -0.000   0.018   2.032  -0.008  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.065
 -0.001   0.018   0.002  -0.375  -0.008   2.262   0.401   0.008  -0.295  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.020
 -0.001  -0.119   0.003  -0.741  -0.018   0.401   0.810   0.019  -0.428  -0.021  -0.001   0.011   0.087  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.071
  0.001  -0.020  -0.002   0.401   0.008  -0.295  -0.428  -0.009   0.335   0.011   0.000  -0.009  -0.078   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.021   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.238  -0.000  -0.079   0.005   0.072   0.087  -0.006  -0.078  -0.003   0.000   0.002   1.936   0.007  -0.049  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.041  -0.002   0.001   0.001  -0.049   0.007   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.065   0.020   0.001  -0.071  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.137  -0.000  -0.038   0.009   0.060   0.041  -0.010  -0.065  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.057  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.005   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.021  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.030   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.425   0.014  -0.206  -0.464  -0.016   0.225   0.013   0.000  -0.006  -0.216   0.016  -0.146  -0.015
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.425  -0.001   0.246   0.011  -0.114  -0.275  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.014   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.114  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.275  -0.012   0.130   0.307   0.014  -0.149  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.001   0.225  -0.001   0.130   0.006  -0.071  -0.149  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.015   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.104  -0.004  -0.006   0.113   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.007   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2624: real time      0.2631
    STRESS:  cpu time      2.9632: real time      2.9715
    FORCOR:  cpu time      0.4663: real time      0.4674
    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   963.47216   963.47216   963.47216
  Ewald    -952.50380  -735.71945 -1916.35801   899.26928   374.77567   440.96819
  Hartree 22224.26330 22344.37025 21281.20393   891.78005   355.09028   381.66593
  E(xc)   -4580.92593 -4581.01450 -4580.32094     0.29585    -0.18358     0.26500
  Local  -36629.32634-36961.43146-34727.72500 -1800.02308  -725.28061  -821.01332
  n-local   427.10267   430.13039   419.06685    -1.56684     9.28937     2.34856
  augment  3761.32931  3759.54812  3762.71606     2.49039    -0.62118     0.35782
  Kinetic 14787.70965 14781.86270 14799.11495     7.80975   -13.02351    -4.60215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.12101     1.21821     1.17000     0.05539     0.04644    -0.00997
  in kB       0.75597     0.82152     0.78901     0.03735     0.03132    -0.00672
  external pressure =        0.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.82
      direct lattice vectors                 reciprocal lattice vectors
    13.716790605  0.082493591  0.028454055     0.072652165  0.041882255 -0.000335934
    -6.792224824 11.782531203  0.027177873    -0.000507977  0.084579340 -0.000331635
     0.034505104  0.057648430 14.649666904    -0.000140170 -0.000238258  0.068262205

  length of vectors
    13.717068175 13.600113906 14.649820966     0.083860439  0.084581516  0.068262765


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.789E+03 -.514E+03   0.115E+04 -.795E+03 0.514E+03   -.158E+01 0.668E+01 0.844E+00
   -.463E+02 0.198E+03 -.285E+03   0.482E+02 -.193E+03 0.286E+03   -.192E+01 -.501E+01 -.145E+01
   -.258E+03 0.181E+03 -.996E+02   0.263E+03 -.172E+03 0.102E+03   -.513E+01 -.843E+01 -.216E+01
   0.251E+03 -.155E+03 0.158E+03   -.257E+03 0.146E+03 -.160E+03   0.535E+01 0.823E+01 0.202E+01
   0.201E+03 -.148E+03 0.239E+03   -.205E+03 0.142E+03 -.239E+03   0.357E+01 0.522E+01 -.105E+00
   0.228E+03 -.163E+03 0.239E+03   -.231E+03 0.156E+03 -.237E+03   0.310E+01 0.750E+01 -.169E+01
   0.299E+03 -.949E+02 0.280E+03   -.303E+03 0.888E+02 -.278E+03   0.329E+01 0.614E+01 -.240E+01
   -.115E+03 -.115E+03 -.423E+03   0.117E+03 0.121E+03 0.424E+03   -.173E+01 -.610E+01 -.655E+00
   -.277E+03 0.159E+03 -.175E+03   0.280E+03 -.152E+03 0.173E+03   -.302E+01 -.756E+01 0.139E+01
   -.189E+03 -.117E+03 0.812E+02   0.189E+03 0.115E+03 -.805E+02   0.449E+00 0.171E+01 -.789E+00
   0.284E+03 -.427E+02 0.107E+03   -.284E+03 0.425E+02 -.107E+03   -.281E-01 0.233E+00 -.431E+00
   -.616E+02 0.130E+03 0.665E+02   0.588E+02 -.132E+03 -.689E+02   0.281E+01 0.228E+01 0.247E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.386E+00 -.424E+00 0.716E+00
   0.706E+02 -.189E+03 -.151E+03   -.663E+02 0.193E+03 0.154E+03   -.426E+01 -.344E+01 -.312E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.886E+00 -.146E+01 0.113E+01
   -.520E+02 0.284E+03 0.185E+03   0.457E+02 -.282E+03 -.189E+03   0.621E+01 -.188E+01 0.349E+01
   -.513E+02 -.365E+03 0.393E+03   0.535E+02 0.361E+03 -.389E+03   -.215E+01 0.438E+01 -.395E+01
   -.254E+03 -.144E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.211E+01 0.621E+00 -.765E+01
   0.351E+01 0.356E+03 0.247E+03   -.530E+01 -.348E+03 -.249E+03   0.177E+01 -.859E+01 0.136E+01
   0.370E+01 -.361E+03 -.268E+03   -.236E+01 0.354E+03 0.268E+03   -.134E+01 0.682E+01 -.448E+00
   0.206E+03 0.140E+03 -.288E+03   -.209E+03 -.140E+03 0.281E+03   0.267E+01 -.600E+00 0.761E+01
   0.801E+01 -.308E+03 -.987E+02   -.165E+01 0.305E+03 0.102E+03   -.636E+01 0.288E+01 -.342E+01
   0.277E+03 0.236E+03 -.107E+03   -.281E+03 -.233E+03 0.987E+02   0.388E+01 -.271E+01 0.860E+01
   -.133E+02 -.104E+03 -.838E+02   0.135E+02 0.105E+03 0.841E+02   -.227E+00 -.470E+00 -.359E+00
   -.147E+02 -.122E+03 -.128E+03   0.147E+02 0.120E+03 0.132E+03   -.733E-02 0.163E+01 -.466E+01
   0.151E+03 0.395E+02 -.113E+03   -.154E+03 -.398E+02 0.110E+03   0.349E+01 0.355E+00 0.262E+01
   0.137E+03 0.493E+02 -.459E+02   -.139E+03 -.473E+02 0.420E+02   0.241E+01 -.201E+01 0.408E+01
   0.109E+03 -.112E+02 -.611E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.260E+01
   -.157E+02 -.162E+03 -.954E+01   0.170E+02 0.161E+03 0.130E+02   -.139E+01 0.140E+01 -.356E+01
   -.967E+02 0.729E+02 -.826E+02   0.962E+02 -.725E+02 0.823E+02   0.511E+00 -.406E+00 0.303E+00
   0.796E+02 0.151E+03 0.140E+03   -.810E+02 -.150E+03 -.145E+03   0.152E+01 -.486E+00 0.469E+01
   -.128E+03 -.390E+02 0.784E+02   0.130E+03 0.378E+02 -.745E+02   -.216E+01 0.117E+01 -.409E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.299E+00 -.167E+01 0.458E+01
   0.335E+01 0.926E+02 0.558E+02   -.331E+01 -.931E+02 -.562E+02   -.437E-01 0.578E+00 0.416E+00
   -.152E+03 -.397E+02 0.108E+03   0.156E+03 0.400E+02 -.105E+03   -.358E+01 -.324E+00 -.262E+01
   0.985E+02 -.769E+02 0.619E+02   -.979E+02 0.766E+02 -.616E+02   -.714E+00 0.268E+00 -.299E+00
   -.921E+02 0.202E+02 0.397E+02   0.904E+02 -.222E+02 -.367E+02   0.182E+01 0.200E+01 -.318E+01
   -.163E+03 0.160E+02 -.226E+03   0.167E+03 -.411E+02 0.240E+03   -.401E+01 0.252E+02 -.145E+02
   -.134E+03 0.220E+01 -.297E+03   0.134E+03 -.309E+02 0.312E+03   -.714E+00 0.288E+02 -.153E+02
   0.211E+03 -.131E+03 -.357E+03   -.203E+03 0.142E+03 0.383E+03   -.773E+01 -.114E+02 -.262E+02
   -.244E+03 -.229E+02 0.254E+03   0.265E+03 0.241E+02 -.261E+03   -.211E+02 -.115E+01 0.756E+01
   0.261E+03 -.442E+02 0.306E+03   -.269E+03 0.729E+02 -.317E+03   0.849E+01 -.288E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.995E+01 -.154E+02 -.211E+02
   -.746E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.273E+02 0.980E+01 0.975E+00
   0.455E+02 -.202E+03 -.264E+03   -.249E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.198E+02 0.208E+03   -.155E+03 0.442E+02 -.223E+03   0.264E+01 -.246E+02 0.157E+02
   0.127E+03 -.275E+01 0.298E+03   -.128E+03 0.317E+02 -.314E+03   0.101E+01 -.290E+02 0.162E+02
   -.144E+03 0.276E+02 -.598E+02   0.149E+03 -.572E+02 0.649E+02   -.576E+01 0.297E+02 -.510E+01
   -.218E+03 0.205E+02 0.184E+03   0.237E+03 -.173E+02 -.185E+03   -.199E+02 -.321E+01 0.975E+00
   0.230E+03 -.772E+02 -.149E+03   -.249E+03 0.763E+02 0.146E+03   0.190E+02 0.858E+00 0.320E+01
   -.149E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.105E+02 0.162E+02 0.205E+02
   0.214E+03 0.249E+02 -.211E+03   -.235E+03 -.259E+02 0.219E+03   0.212E+02 0.972E+00 -.792E+01
   -.316E+02 0.209E+03 0.252E+03   0.106E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.134E+03 -.131E+03   -.104E+03 -.123E+03 0.132E+03   0.271E+02 -.102E+02 -.312E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.708E+01 0.130E+02 0.259E+02
   -.189E+03 -.278E+03 0.803E+02   0.182E+03 0.308E+03 -.723E+02   0.752E+01 -.297E+02 -.797E+01
   -.172E+03 -.296E+03 0.277E+02   0.164E+03 0.329E+03 -.219E+02   0.775E+01 -.332E+02 -.585E+01
   0.403E+03 -.558E+02 -.319E+02   -.430E+03 0.418E+02 0.455E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.820E+02 -.365E+03 0.237E+03   0.669E+02 0.392E+03 -.237E+03   0.152E+02 -.273E+02 0.511E-03
   0.389E+03 -.181E+03 0.245E+02   -.416E+03 0.181E+03 -.935E+01   0.272E+02 0.530E+00 -.152E+02
   -.179E+03 0.140E+03 -.244E+03   0.189E+03 -.149E+03 0.255E+03   -.998E+01 0.848E+01 -.112E+02
   0.409E+03 -.186E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.463E+01 -.843E+01
   -.644E+02 0.288E+03 0.314E+02   0.851E+02 -.292E+03 -.160E+02   -.207E+02 0.470E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.202E+03 0.335E+03 -.184E+03   0.119E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.889E+02   0.378E+03 -.243E+03 0.774E+02   -.315E+02 -.153E+01 0.115E+02
   0.169E+03 -.242E+03 0.191E+03   -.176E+03 0.253E+03 -.205E+03   0.688E+01 -.106E+02 0.140E+02
   0.662E+02 -.284E+03 -.573E+02   -.868E+02 0.288E+03 0.429E+02   0.207E+02 -.416E+01 0.145E+02
   -.410E+03 0.523E+02 0.114E+02   0.437E+03 -.379E+02 -.243E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.207E+02   0.412E+03 -.205E+03 -.376E+02   -.270E+02 0.167E-01 0.170E+02
   0.183E+03 0.342E+03 -.464E+02   -.166E+03 -.369E+03 0.461E+02   -.163E+02 0.276E+02 0.331E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.780E+01 0.313E+02 0.594E+01
   0.161E+03 0.307E+03 -.517E+02   -.152E+03 -.340E+03 0.471E+02   -.854E+01 0.326E+02 0.464E+01
   0.701E+02 -.141E+03 -.332E+03   -.483E+02 0.147E+03 0.355E+03   -.219E+02 -.617E+01 -.239E+02
   0.515E+02 -.222E+03 -.366E+03   -.285E+02 0.233E+03 0.387E+03   -.231E+02 -.108E+02 -.211E+02
   0.844E+02 0.102E+03 -.335E+03   -.951E+02 -.803E+02 0.353E+03   0.107E+02 -.215E+02 -.180E+02
   -.201E+02 0.278E+03 0.360E+03   -.333E+01 -.294E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.268E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.107E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.879E+02 0.106E+03 0.292E+03   0.669E+02 -.112E+03 -.317E+03   0.210E+02 0.598E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.222E+03   0.203E+02 -.146E+02 -.108E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.875E+02 -.198E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.888E+02 -.347E+03   -.122E+02 0.206E+02 0.187E+02
   -.387E+01 -.292E+03 -.245E+03   0.264E+02 0.306E+03 0.271E+03   -.226E+02 -.136E+02 -.260E+02
   -.512E+02 0.247E+03 0.349E+03   0.280E+02 -.259E+03 -.369E+03   0.232E+02 0.124E+02 0.208E+02
   0.220E+03 -.892E+02 0.400E+03   -.232E+03 0.864E+02 -.422E+03   0.119E+02 0.282E+01 0.217E+02
   -.655E+02 0.368E+02 -.493E+03   0.731E+02 -.349E+02 0.513E+03   -.759E+01 -.193E+01 -.207E+02
   0.209E+03 -.780E+02 0.345E+03   -.219E+03 0.761E+02 -.360E+03   0.105E+02 0.187E+01 0.151E+02
   0.188E+03 -.249E+02 0.280E+03   -.184E+03 0.454E+02 -.302E+03   -.381E+01 -.206E+02 0.224E+02
   -.184E+03 0.171E+02 -.300E+03   0.179E+03 -.368E+02 0.323E+03   0.444E+01 0.198E+02 -.227E+02
   -.235E+03 0.991E+02 -.377E+03   0.247E+03 -.964E+02 0.399E+03   -.119E+02 -.266E+01 -.223E+02
   0.135E+03 -.245E+03 -.982E+02   -.140E+03 0.258E+03 0.780E+02   0.438E+01 -.135E+02 0.202E+02
   0.136E+03 -.286E+03 -.211E+03   -.141E+03 0.303E+03 0.204E+03   0.569E+01 -.169E+02 0.752E+01
   0.147E+03 0.282E+03 -.709E+02   -.147E+03 -.298E+03 0.448E+02   0.209E-01 0.164E+02 0.261E+02
   -.306E+03 -.233E+03 0.596E+02   0.323E+03 0.233E+03 -.668E+02   -.176E+02 -.929E-01 0.721E+01
   0.171E+03 0.362E+03 0.154E+02   -.175E+03 -.388E+03 -.391E+02   0.442E+01 0.259E+02 0.237E+02
   0.979E+02 0.275E+03 -.507E+02   -.974E+02 -.298E+03 0.281E+02   -.449E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.404E+03 -.877E+02 0.835E+02   -.255E+02 0.823E+01 0.183E+02
   -.427E+03 0.507E+02 0.123E+03   0.444E+03 -.548E+02 -.130E+03   -.173E+02 0.412E+01 0.676E+01
   0.812E+02 -.374E+03 -.141E+03   -.789E+02 0.398E+03 0.133E+03   -.227E+01 -.241E+02 0.791E+01
   0.405E+03 -.593E+02 -.109E+03   -.423E+03 0.635E+02 0.116E+03   0.182E+02 -.422E+01 -.723E+01
   0.223E+02 0.340E+03 0.189E+03   -.226E+02 -.358E+03 -.181E+03   0.342E+00 0.172E+02 -.765E+01
   0.543E+03 -.628E+01 -.404E+02   -.568E+03 0.868E+01 0.473E+02   0.257E+02 -.240E+01 -.690E+01
   0.377E+03 -.702E+02 0.726E+02   -.403E+03 0.775E+02 -.541E+02   0.251E+02 -.728E+01 -.186E+02
   -.136E+03 0.231E+03 0.663E+02   0.138E+03 -.244E+03 -.458E+02   -.291E+01 0.124E+02 -.206E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.602E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.275E+01   0.168E+03 0.397E+03 0.263E+02   -.416E+01 -.273E+02 -.236E+02
   -.858E+02 -.281E+03 -.159E+01   0.856E+02 0.306E+03 0.244E+02   0.189E+00 -.242E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.338E-01 -.155E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.932E+01 0.188E+00 -.454E+01   -.682E-12 -.398E-12 0.639E-12   0.918E+01 -.321E-01 0.490E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86748      5.85164      9.74731         0.118380      0.035711     -0.001948
      1.55227      5.21069     11.33364         0.007359     -0.014008     -0.010449
      8.40096      1.30893      6.44340         0.006793      0.010528      0.007480
     -1.48057     10.64108      8.25481        -0.009391      0.001019      0.007316
      5.40326      6.71250      3.31583        -0.005589      0.004420      0.003914
     -3.00387      7.97446      8.14433        -0.008257     -0.001773      0.007554
      3.74633      4.05062      3.36425         0.005440     -0.002411      0.008467
      3.17728      7.83485     11.28047         0.003211     -0.010377      0.009931
      9.91069      3.96928      6.58197        -0.008250      0.000590     -0.013971
     -3.63145     11.81622     13.14081         0.002453     -0.000054      0.000439
     -1.51131      2.73591     13.06284        -0.001609     -0.000794      0.002004
      5.39283      9.15815     13.16927         0.010493      0.010473      0.011517
      8.45922      9.18662      1.63108         0.000564     -0.003293     -0.000279
      1.57311      2.77028      1.45092        -0.004612     -0.011562     -0.006185
     10.59113      0.09768      1.55058         0.003044     -0.002143      0.005204
     -1.50811      5.24243      8.19923        -0.010500      0.000474     -0.008245
      3.11984      7.82444      8.21007        -0.001895     -0.005562      0.000557
      9.97070      3.92221      3.41873        -0.007760      0.000161      0.000475
      5.29213      1.31788      3.41093        -0.010974     -0.016814     -0.002270
      1.66495     10.61404     11.25069        -0.007113      0.002274     -0.001471
     -3.02208      7.99970     11.29374        -0.001358      0.009293      0.006045
      8.41382      6.69951      6.51204         0.001573     -0.013908     -0.010394
      3.74525      4.08246      6.36805         0.013207      0.002584      0.000308
     -1.49286      2.67693      1.61035        -0.003974      0.005680      0.008739
     -1.41491     10.69706     11.38107        -0.005936      0.002606      0.000449
     -1.46193      5.26644     11.40548        -0.002395     -0.001721     -0.005286
      5.34101      1.30650      6.49141        -0.005167      0.007886      0.002668
      5.40025      9.13803      1.63246        -0.005382     -0.005159      0.008077
      5.38222      6.78023      6.37834        -0.011671      0.004665     -0.003001
     -3.68149     11.77118      1.54459        -0.003835     -0.010905     -0.013768
      1.51068      5.18333      8.20875         0.015791      0.010821     -0.007592
      1.58107     10.64904      8.19772        -0.006268      0.006217      0.001737
      8.37060      1.23421      3.31073         0.016200      0.001031     -0.005202
      8.45711      9.23066     13.07703        -0.001645      0.007163     -0.003084
      8.41578      6.64948      3.29087        -0.010016      0.008411      0.000445
     10.63583      0.14673     13.13628        -0.001113      0.000708      0.014927
      1.53940      2.76530     12.99078        -0.014355      0.001066      0.008097
     11.76140      1.32196      1.92680        -0.001350     -0.001011      0.005811
     -1.88014      9.29375     11.69047         0.005272      0.001085     -0.000774
      0.03215      5.43929     11.88178        -0.003265     -0.002673      0.000749
     -1.81553      6.91133      7.96816         0.005814     -0.004096      0.008913
      1.84332      6.65461      7.97668        -0.005374     -0.012718      0.006479
      6.83409      1.56085      6.85687        -0.014635      0.000692      0.005416
      4.92593     10.85247     13.16067         0.003168      0.012226      0.005088
      6.80043      9.47649      2.12583        -0.006352      0.006611     -0.003347
     -4.77010     10.57070     12.73623        -0.008110      0.007714     -0.001100
      8.82394      2.63900      2.98748        -0.013820     -0.003597     -0.000632
      4.99730      5.31369      6.46909        -0.010718     -0.005923      0.007185
      4.94661      2.97305      3.37952        -0.014268      0.033981      0.009064
      2.04047      8.95992     11.16205        -0.005589     -0.019928     -0.000396
      0.09088     10.36957      7.84188        -0.008711     -0.010408     -0.006668
      8.72765      5.03488      6.75889        -0.011107     -0.004874     -0.011693
      0.12965      2.41997     12.52607         0.014838      0.001870      0.001459
      2.03898      1.07467      1.48480        -0.003091     -0.012462     -0.001938
      6.92814      6.44773      2.79806        -0.001476     -0.008529     -0.005275
     11.34619      3.75891      2.36868         0.007510     -0.001069     -0.006537
     -2.27358     11.74659     12.05351         0.005892      0.008067     -0.002347
     -2.07245      4.14634     12.23017         0.001610      0.018104     -0.010313
     11.14309      4.19686      7.55311         0.002853     -0.003219      0.005867
      4.32088      7.69823      6.96743         0.011564     -0.003834     -0.016717
      4.84133      0.25101      7.50878         0.004617      0.003411     -0.006177
      4.31974      8.16983     12.32217        -0.021678     -0.004993     -0.013066
      4.81259      8.00621      2.51953        -0.007576      0.002988     -0.004114
      4.25074      0.33012      2.45797         0.001670      0.004954      0.007841
     -4.23878      7.74499      7.17020         0.008306      0.002557      0.001580
      2.12343      3.86253     12.05037        -0.008929      0.004879     -0.009393
      2.67369      3.78231      2.22380         0.008728     -0.002402      0.001153
      2.70036     11.57255     12.23022         0.003605     -0.011353     -0.000610
      9.01498      7.78455      2.47663         0.004132     -0.009548      0.003729
      2.07861     11.67990      7.15978         0.014321     -0.006002     -0.003360
      2.55682      4.26046      7.62311         0.002658      0.004797      0.002190
     -4.37830      8.11877     12.36789        -0.003692     -0.008421      0.005253
      9.25391      0.18717      2.66074         0.000027     -0.006012      0.005352
     -0.05362      2.83245      2.07122        -0.010046      0.004790      0.005376
      0.02860     10.89431     11.78085        -0.007519      0.006442     -0.003854
     -2.16118      6.55720     11.74051        -0.001880     -0.002337      0.002961
      0.14083      4.86031      7.67899         0.020980      0.003620      0.007309
      2.37527      9.39610      7.99005         0.000727      0.008622     -0.006628
      4.56324      2.56006      6.72700        -0.009193      0.001432     -0.004152
      7.02810      9.08688     12.57816         0.010384     -0.002205     -0.001241
      4.47744     10.31536      1.82508        -0.000437     -0.005267     -0.013256
      2.45497      1.57874     12.82889         0.005536     -0.007052      0.006870
      9.14556      5.37774      2.94762         0.002926     -0.002424      0.000732
      6.73565      7.05193      6.97938        -0.005129      0.005404     -0.008315
      6.93560      0.99704      2.90533        -0.002691     -0.006297     -0.009952
     -2.36876      9.46463      7.74182        -0.005024      0.001044     -0.006282
      2.44475      6.44408     11.74508         0.007547     -0.004755     -0.009052
      4.45766      5.49739      3.02727        -0.000485     -0.000329     -0.004120
     11.23474      1.45956     12.64993        -0.009630     -0.009921     -0.010014
     -4.30197     10.47058      2.04071        -0.008830      0.001278      0.014651
      9.28421      2.47632      6.98197         0.000632     -0.006668      0.014451
     -1.59569      2.95033      0.11006        -0.003670     -0.005221      0.014778
     -1.53636     10.96360      9.83920         0.004597      0.001638      0.027101
     -1.45339      4.92114      9.94411        -0.002197     -0.004294      0.019577
      3.80629      7.58993      9.78488        -0.004156      0.000467      0.002651
      5.24087      0.73541      5.09773         0.001906     -0.019083     -0.000359
      5.41106      8.62644      0.20960        -0.001642     -0.008252      0.001524
     -3.11425     11.57874      0.12992        -0.001085     -0.008114     -0.008733
     10.37647      3.83624      5.05087         0.005973     -0.004482     -0.000275
      5.44413      7.18373      4.86513        -0.004053      0.005101      0.016806
     -3.47267      8.10159      9.67320        -0.009909      0.006536     -0.003859
      1.51308      4.90107      9.74886         0.009471      0.011095     -0.007363
      3.05917      4.12997      4.81517         0.004895      0.002709      0.018363
     10.07639      0.31672     14.55634         0.002980      0.002827     -0.006290
      8.52423      8.98556     14.58236        -0.000971      0.005591     -0.011746
      8.48287      0.99724      4.85751         0.002383      0.000037     -0.009041
      1.68682     11.24217      9.58076         0.004779      0.011213     -0.000786
      1.53508      3.30604     14.40284        -0.010886      0.009839     -0.013428
      8.39429      6.98759      4.75419         0.001435      0.002861     -0.016286
 -----------------------------------------------------------------------------------
    total drift:                               -0.141306      0.156009      0.368335


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97199790 eV

  energy  without entropy=    -1008.97199790  energy(sigma->0) =    -1008.97199790
 
 d Force = 0.5786314E-03[ 0.305E-03, 0.852E-03]  d Energy = 0.6117630E-03-0.331E-04
 d Force = 0.3369743E+01[ 0.337E+01, 0.337E+01]  d Ewald  = 0.3380570E+01-0.108E-01


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


    POTLOK:  cpu time      2.2948: real time      2.3010


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


 stress matrix after NEB project (eV)
      1.12101      0.05774     -0.00997
      0.05539      1.21821      0.04415
     -0.00984      0.04644      1.17000
  FORCES: max atom, RMS     0.123665    0.018136
  FORCE total and by dimension    0.189347    0.118380
  Stress total and by dimension    2.029849    1.218205
 Conjugate gradient step on ions:
 trial-energy change:   -0.000612  1 .order   -0.000582   -0.000859   -0.000306
  (g-gl).g = 0.117E-02      g.g   = 0.977E-03  gl.gl    = 0.108E-01
 g(Force)  = 0.970E-03   g(Stress)= 0.769E-05 ortho     =-0.190E-03
 gamma     =   0.10785
 trial     =   0.89770
 opt step  =   1.39409  (harmonic =   1.39409) maximal distance =0.00192052
 next E    = -1008.972053   (d E  =  -0.00067)


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


    WAVPRE:  cpu time      0.0204: real time      0.0206
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45317.27 KBytes
  max/ min on nodes  :       1552.11        991.91

    ORTHCH:  cpu time      0.1666: real time      0.1673
    POTLOK:  cpu time      2.3271: real time      2.3333
    EDDIAG:  cpu time      0.5395: real time      0.5408
     LOOP+:  cpu time     63.4609: real time     63.6343


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




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


    TRIAL :  cpu time      2.8094: real time      2.8161
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8173: real time      2.8239

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.2554310E-03  (-0.5756411E-02)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3431808 magnetization       0.0574439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47346620
  Ewald energy   TEWEN  =     -3606.11388843
  -Hartree energ DENC   =    -65848.21003400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46895756
  PAW double counting   =     84570.71052401   -92005.12538508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.45221568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97173382 eV

  energy without entropy =    -1008.97173382  energy(sigma->0) =    -1008.97173382


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




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


    TRIAL :  cpu time      3.0753: real time      3.0826
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0765: real time      3.0842

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.3006134E-03  (-0.3006147E-03)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3431808 magnetization       0.0574439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47346620
  Ewald energy   TEWEN  =     -3606.11388843
  -Hartree energ DENC   =    -65848.21003400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46895756
  PAW double counting   =     84570.71052401   -92005.12538508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.45251630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97203444 eV

  energy without entropy =    -1008.97203444  energy(sigma->0) =    -1008.97203444


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




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


    TRIAL :  cpu time      3.3079: real time      3.3157
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3089: real time      3.3170

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.2293894E-04  (-0.2293832E-04)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3431808 magnetization       0.0574439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47346620
  Ewald energy   TEWEN  =     -3606.11388843
  -Hartree energ DENC   =    -65848.21003400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46895756
  PAW double counting   =     84570.71052401   -92005.12538508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.45253924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97205738 eV

  energy without entropy =    -1008.97205738  energy(sigma->0) =    -1008.97205738


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




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


    TRIAL :  cpu time      2.1924: real time      2.1976
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1938: real time      2.1990

 eigenvalue-minimisations  :  2030
 total energy-change (2. order) :-0.1593056E-05  (-0.1594801E-05)
 number of electron     771.0000002 magnetization       1.0000000
 augmentation part      164.3431808 magnetization       0.0574439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47346620
  Ewald energy   TEWEN  =     -3606.11388843
  -Hartree energ DENC   =    -65848.21003400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46895756
  PAW double counting   =     84570.71052401   -92005.12538508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.45254083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97205897 eV

  energy without entropy =    -1008.97205897  energy(sigma->0) =    -1008.97205897


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




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


    TRIAL :  cpu time      1.7903: real time      1.7946
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1836: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      1.9753: real time      1.9800

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.2455636E-06  (-0.2450990E-06)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3407810 magnetization       0.0574627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47346620
  Ewald energy   TEWEN  =     -3606.11388843
  -Hartree energ DENC   =    -65848.21003400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46895756
  PAW double counting   =     84570.71052401   -92005.12538508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.45254107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97205922 eV

  energy without entropy =    -1008.97205922  energy(sigma->0) =    -1008.97205922


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




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


    POTLOK:  cpu time      0.4903: real time      0.4914
    SETDIJ:  cpu time      1.8414: real time      1.8457
    TRIAL :  cpu time      1.8904: real time      1.8952
    CORREC:  cpu time      3.2199: real time      3.2278
    CHARGE:  cpu time      0.1562: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.5991: real time      7.6180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2215455E-04  (-0.1692523E-04)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3413883 magnetization       0.0573914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47346620
  Ewald energy   TEWEN  =     -3606.11388843
  -Hartree energ DENC   =    -65847.38597689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42515365
  PAW double counting   =     84570.27450752   -92004.72453563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.19760508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97203706 eV

  energy without entropy =    -1008.97203706  energy(sigma->0) =    -1008.97203706


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




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


    POTLOK:  cpu time      0.4852: real time      0.4864
    SETDIJ:  cpu time      1.8216: real time      1.8259
    TRIAL :  cpu time      2.0287: real time      2.0338
    CORREC:  cpu time      3.3464: real time      3.3547
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.8386: real time      7.8579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2390960E-04  (-0.1753073E-04)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3407576 magnetization       0.0573927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47346620
  Ewald energy   TEWEN  =     -3606.11388843
  -Hartree energ DENC   =    -65847.72225551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44238811
  PAW double counting   =     84569.98243788   -92004.45250465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.85854616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97206097 eV

  energy without entropy =    -1008.97206097  energy(sigma->0) =    -1008.97206097


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




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


    POTLOK:  cpu time      0.4933: real time      0.4945
    SETDIJ:  cpu time      1.8571: real time      1.8615
    TRIAL :  cpu time      2.0156: real time      2.0206
    CORREC:  cpu time      3.2277: real time      3.2357
    CHARGE:  cpu time      0.1746: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      7.7692: real time      7.7886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2122911E-04  (-0.4757091E-05)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3418855 magnetization       0.0574693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47346620
  Ewald energy   TEWEN  =     -3606.11388843
  -Hartree energ DENC   =    -65847.58360578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43726275
  PAW double counting   =     84569.79590937   -92004.19575629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.06231162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97208220 eV

  energy without entropy =    -1008.97208220  energy(sigma->0) =    -1008.97208220


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




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


    POTLOK:  cpu time      0.5088: real time      0.5100
    SETDIJ:  cpu time      1.8235: real time      1.8278
    TRIAL :  cpu time      1.8666: real time      1.8712
    CORREC:  cpu time      3.2314: real time      3.2393
    EDDIAG:  cpu time      0.5415: real time      0.5428
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      8.1327: real time      8.1528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6246584E-05  (-0.6449302E-05)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3431946 magnetization       0.0575708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.47346620
  Ewald energy   TEWEN  =     -3606.11388843
  -Hartree energ DENC   =    -65847.70847082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44326511
  PAW double counting   =     84569.77136329   -92004.22876085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.88590456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97208845 eV

  energy without entropy =    -1008.97208845  energy(sigma->0) =    -1008.97208845


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


  average scaling for gradient   0.7194


 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 -86.1361       2 -53.9171       3 -54.1855       4 -54.2157       5 -53.7663
       6 -51.7218       7 -51.9323       8 -52.4419       9 -51.6588      10-105.9930
      11-105.8942      12-105.5044      13-105.8830      14-105.3961      15-106.0184
      16-104.7398      17-106.0083      18-105.3382      19-105.6596      20-105.8115
      21-105.3248      22-104.7861      23-105.6255      24 -84.8975      25 -85.5207
      26 -85.1890      27 -86.0266      28 -85.4170      29 -85.2333      30 -85.0250
      31 -85.2608      32 -86.1308      33 -85.5052      34 -84.8996      35 -85.1993
      36 -85.0696      37 -85.4144      38-125.2946      39-125.5167      40-126.2095
      41-123.5320      42-125.4781      43-126.8086      44-125.2918      45-125.5724
      46-125.2920      47-125.4906      48-125.3801      49-123.9426      50-124.3085
      51-126.8651      52-123.4705      53-125.5608      54-125.2514      55-126.2155
      56-125.0519      57-125.5719      58-125.3406      59-123.4222      60-125.4824
      61-126.7384      62-124.1520      63-126.2308      64-125.3395      65-123.4524
      66-126.2693      67-123.8127      68-125.4187      69-125.3555      70-126.7847
      71-125.3870      72-125.0465      73-125.5950      74-125.0480      75-125.5786
      76-125.3115      77-125.0564      78-126.0766      79-125.8639      80-125.0799
      81-125.6618      82-125.6498      83-125.3062      84-125.0638      85-125.5205
      86-125.0971      87-125.2969      88-125.0725      89-125.2914      90-125.2740
      91-125.0677      92-125.2923      93-126.6194      94-125.1579      95-124.8813
      96-125.8860      97-125.4651      98-125.3179      99-123.6669     100-126.1849
     101-123.6734     102-126.3157     103-123.7530     104-125.3442     105-125.3010
     106-126.6009     107-125.9586     108-125.4121     109-125.1585
 
 
 
 E-fermi :   1.7377     XC(G=0):  -6.5006     alpha+bet : -5.9192

 Fermi energy:         1.7377401619

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1623      1.00000
      2    -140.1315      1.00000
      3    -139.8632      1.00000
      4    -139.7107      1.00000
      5    -138.3787      1.00000
      6    -137.8678      1.00000
      7    -137.6561      1.00000
      8    -137.5950      1.00000
      9    -113.5317      1.00000
     10    -106.8427      1.00000
     11    -106.8349      1.00000
     12    -106.8167      1.00000
     13    -106.7172      1.00000
     14    -106.7073      1.00000
     15    -106.6353      1.00000
     16    -106.4832      1.00000
     17    -106.4492      1.00000
     18    -106.3280      1.00000
     19    -106.2186      1.00000
     20    -106.1617      1.00000
     21    -106.1469      1.00000
     22    -105.6091      1.00000
     23    -105.5625      1.00000
     24     -94.4145      1.00000
     25     -94.3943      1.00000
     26     -94.3811      1.00000
     27     -94.3675      1.00000
     28     -94.3318      1.00000
     29     -94.2997      1.00000
     30     -94.1046      1.00000
     31     -94.0930      1.00000
     32     -94.0472      1.00000
     33     -93.9488      1.00000
     34     -93.9384      1.00000
     35     -93.8936      1.00000
     36     -92.6189      1.00000
     37     -92.5943      1.00000
     38     -92.5715      1.00000
     39     -92.1176      1.00000
     40     -92.0713      1.00000
     41     -92.0594      1.00000
     42     -91.9171      1.00000
     43     -91.8546      1.00000
     44     -91.8525      1.00000
     45     -91.8442      1.00000
     46     -91.7918      1.00000
     47     -91.7815      1.00000
     48     -69.5007      1.00000
     49     -69.4396      1.00000
     50     -69.3701      1.00000
     51     -66.5828      1.00000
     52     -66.5820      1.00000
     53     -66.5699      1.00000
     54     -66.5641      1.00000
     55     -66.5611      1.00000
     56     -66.5550      1.00000
     57     -66.5433      1.00000
     58     -66.5431      1.00000
     59     -66.5377      1.00000
     60     -66.4574      1.00000
     61     -66.4513      1.00000
     62     -66.4509      1.00000
     63     -66.4385      1.00000
     64     -66.4306      1.00000
     65     -66.4183      1.00000
     66     -66.3903      1.00000
     67     -66.3632      1.00000
     68     -66.3376      1.00000
     69     -66.2377      1.00000
     70     -66.2146      1.00000
     71     -66.2021      1.00000
     72     -66.1899      1.00000
     73     -66.1824      1.00000
     74     -66.1401      1.00000
     75     -66.0828      1.00000
     76     -66.0634      1.00000
     77     -66.0234      1.00000
     78     -65.9750      1.00000
     79     -65.9577      1.00000
     80     -65.9181      1.00000
     81     -65.9104      1.00000
     82     -65.9027      1.00000
     83     -65.8955      1.00000
     84     -65.8812      1.00000
     85     -65.8559      1.00000
     86     -65.8420      1.00000
     87     -65.3799      1.00000
     88     -65.3363      1.00000
     89     -65.3312      1.00000
     90     -65.2958      1.00000
     91     -65.2914      1.00000
     92     -65.2493      1.00000
     93     -25.6583      1.00000
     94     -25.3371      1.00000
     95     -24.9560      1.00000
     96     -24.9504      1.00000
     97     -24.9262      1.00000
     98     -24.8654      1.00000
     99     -24.6660      1.00000
    100     -24.6361      1.00000
    101     -24.5200      1.00000
    102     -24.4911      1.00000
    103     -24.3330      1.00000
    104     -24.2996      1.00000
    105     -24.1792      1.00000
    106     -24.1567      1.00000
    107     -23.8967      1.00000
    108     -23.3360      1.00000
    109     -23.2888      1.00000
    110     -23.1573      1.00000
    111     -23.1143      1.00000
    112     -22.9412      1.00000
    113     -22.8666      1.00000
    114     -22.8317      1.00000
    115     -22.7159      1.00000
    116     -22.6008      1.00000
    117     -22.5694      1.00000
    118     -22.5405      1.00000
    119     -22.4764      1.00000
    120     -22.4314      1.00000
    121     -22.3738      1.00000
    122     -22.3292      1.00000
    123     -22.2885      1.00000
    124     -22.2446      1.00000
    125     -22.2364      1.00000
    126     -22.2235      1.00000
    127     -22.1949      1.00000
    128     -22.1656      1.00000
    129     -22.1333      1.00000
    130     -22.1031      1.00000
    131     -22.0145      1.00000
    132     -21.9889      1.00000
    133     -21.9710      1.00000
    134     -21.9654      1.00000
    135     -21.9589      1.00000
    136     -21.9524      1.00000
    137     -21.9410      1.00000
    138     -21.9348      1.00000
    139     -21.9045      1.00000
    140     -21.8999      1.00000
    141     -21.8724      1.00000
    142     -21.8549      1.00000
    143     -21.8381      1.00000
    144     -21.7967      1.00000
    145     -21.7942      1.00000
    146     -21.7648      1.00000
    147     -21.7385      1.00000
    148     -21.7360      1.00000
    149     -21.7108      1.00000
    150     -21.6824      1.00000
    151     -21.6631      1.00000
    152     -21.6350      1.00000
    153     -21.3239      1.00000
    154     -20.7345      1.00000
    155     -20.6789      1.00000
    156     -20.5355      1.00000
    157     -20.4242      1.00000
    158     -20.3821      1.00000
    159     -20.0346      1.00000
    160     -19.9639      1.00000
    161     -19.7969      1.00000
    162     -19.7435      1.00000
    163     -19.6922      1.00000
    164     -19.5268      1.00000
    165     -14.0828      1.00000
    166     -13.2749      1.00000
    167     -13.2263      1.00000
    168     -13.1318      1.00000
    169     -12.9964      1.00000
    170     -12.5812      1.00000
    171     -12.1706      1.00000
    172     -12.1135      1.00000
    173     -12.0665      1.00000
    174     -12.0099      1.00000
    175     -11.7949      1.00000
    176     -11.7887      1.00000
    177     -11.7509      1.00000
    178     -11.4991      1.00000
    179     -11.3841      1.00000
    180     -10.8040      1.00000
    181     -10.7908      1.00000
    182     -10.7706      1.00000
    183     -10.6859      1.00000
    184     -10.4601      1.00000
    185     -10.2874      1.00000
    186     -10.2356      1.00000
    187     -10.1933      1.00000
    188     -10.1322      1.00000
    189     -10.0154      1.00000
    190      -9.9808      1.00000
    191      -9.9324      1.00000
    192      -9.8547      1.00000
    193      -9.7572      1.00000
    194      -9.7325      1.00000
    195      -9.6956      1.00000
    196      -9.5472      1.00000
    197      -9.5186      1.00000
    198      -9.4968      1.00000
    199      -9.3928      1.00000
    200      -9.3393      1.00000
    201      -9.2945      1.00000
    202      -9.2433      1.00000
    203      -9.1489      1.00000
    204      -9.1341      1.00000
    205      -9.0715      1.00000
    206      -9.0186      1.00000
    207      -8.9828      1.00000
    208      -8.9077      1.00000
    209      -8.8900      1.00000
    210      -8.8639      1.00000
    211      -8.8384      1.00000
    212      -8.8274      1.00000
    213      -8.8043      1.00000
    214      -8.7708      1.00000
    215      -8.7106      1.00000
    216      -8.6389      1.00000
    217      -8.5694      1.00000
    218      -8.5303      1.00000
    219      -8.4957      1.00000
    220      -8.4452      1.00000
    221      -8.4243      1.00000
    222      -8.4030      1.00000
    223      -8.2728      1.00000
    224      -8.2180      1.00000
    225      -7.9767      1.00000
    226      -7.9351      1.00000
    227      -7.6188      1.00000
    228      -7.5931      1.00000
    229      -7.3977      1.00000
    230      -7.3726      1.00000
    231      -7.3489      1.00000
    232      -7.3108      1.00000
    233      -7.1609      1.00000
    234      -7.1305      1.00000
    235      -7.0907      1.00000
    236      -7.0307      1.00000
    237      -6.9988      1.00000
    238      -6.9463      1.00000
    239      -6.8304      1.00000
    240      -6.7938      1.00000
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    260      -6.2634      1.00000
    261      -6.2372      1.00000
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    263      -6.1223      1.00000
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    291      -5.2672      1.00000
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    293      -5.2328      1.00000
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    299      -5.1019      1.00000
    300      -5.0958      1.00000
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    302      -5.0735      1.00000
    303      -5.0505      1.00000
    304      -5.0265      1.00000
    305      -5.0141      1.00000
    306      -4.9899      1.00000
    307      -4.9568      1.00000
    308      -4.9386      1.00000
    309      -4.9267      1.00000
    310      -4.8548      1.00000
    311      -4.8476      1.00000
    312      -4.7836      1.00000
    313      -4.7623      1.00000
    314      -4.6917      1.00000
    315      -4.6351      1.00000
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    317      -4.6150      1.00000
    318      -4.5760      1.00000
    319      -4.5198      1.00000
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    381      -0.1140      1.00000
    382      -0.0658      1.00000
    383      -0.0451      1.00000
    384      -0.0138      1.00000
    385       0.0348      1.00000
    386       1.1700      1.00000
    387       3.3632      0.00000
    388       4.0419      0.00000
    389       4.1391      0.00000
    390       4.5000      0.00000
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    395       5.0364      0.00000
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    467       7.8466      0.00000
    468       7.8610      0.00000
    469       7.8778      0.00000
    470       7.9424      0.00000
    471       7.9519      0.00000
    472       7.9756      0.00000
    473       8.0331      0.00000
    474       8.0414      0.00000
    475       8.0787      0.00000
    476       8.1073      0.00000
    477       8.1151      0.00000
    478       8.1473      0.00000
    479       8.1679      0.00000
    480       8.2440      0.00000
    481       8.2518      0.00000
    482       8.2743      0.00000
    483       8.2778      0.00000
    484       8.3086      0.00000
    485       8.3593      0.00000
    486       8.3820      0.00000
    487       8.4431      0.00000
    488       8.4515      0.00000
    489       8.4615      0.00000
    490       8.5222      0.00000
    491       8.5832      0.00000
    492       8.5932      0.00000
    493       8.6148      0.00000
    494       8.6557      0.00000
    495       8.6923      0.00000
    496       8.7483      0.00000
    497       8.7556      0.00000
    498       8.7743      0.00000
    499       8.7975      0.00000
    500       8.8276      0.00000
    501       8.8438      0.00000
    502       8.8875      0.00000
    503       8.9124      0.00000
    504       8.9309      0.00000
    505       8.9485      0.00000
    506       8.9685      0.00000
    507       8.9812      0.00000
    508       9.0206      0.00000
    509       9.0641      0.00000
    510       9.1315      0.00000
    511       9.1683      0.00000
    512       9.1968      0.00000
    513       9.2386      0.00000
    514       9.2651      0.00000
    515       9.2925      0.00000
    516       9.3124      0.00000
    517       9.3190      0.00000
    518       9.3879      0.00000
    519       9.3942      0.00000
    520       9.4704      0.00000
 Fermi energy:         1.7377401619

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1623      1.00000
      2    -140.1315      1.00000
      3    -139.8631      1.00000
      4    -139.7108      1.00000
      5    -138.3786      1.00000
      6    -137.8678      1.00000
      7    -137.6561      1.00000
      8    -137.5951      1.00000
      9    -113.3902      1.00000
     10    -106.8427      1.00000
     11    -106.8345      1.00000
     12    -106.8167      1.00000
     13    -106.7172      1.00000
     14    -106.7073      1.00000
     15    -106.6352      1.00000
     16    -106.4832      1.00000
     17    -106.4492      1.00000
     18    -106.3279      1.00000
     19    -106.2186      1.00000
     20    -106.1617      1.00000
     21    -106.1469      1.00000
     22    -105.6091      1.00000
     23    -105.5625      1.00000
     24     -94.4145      1.00000
     25     -94.3943      1.00000
     26     -94.3811      1.00000
     27     -94.3675      1.00000
     28     -94.3318      1.00000
     29     -94.2997      1.00000
     30     -94.1046      1.00000
     31     -94.0931      1.00000
     32     -94.0473      1.00000
     33     -93.9488      1.00000
     34     -93.9383      1.00000
     35     -93.8936      1.00000
     36     -92.6184      1.00000
     37     -92.5942      1.00000
     38     -92.5713      1.00000
     39     -92.1175      1.00000
     40     -92.0713      1.00000
     41     -92.0594      1.00000
     42     -91.9171      1.00000
     43     -91.8546      1.00000
     44     -91.8525      1.00000
     45     -91.8442      1.00000
     46     -91.7917      1.00000
     47     -91.7815      1.00000
     48     -69.3238      1.00000
     49     -69.2903      1.00000
     50     -69.2379      1.00000
     51     -66.5828      1.00000
     52     -66.5815      1.00000
     53     -66.5699      1.00000
     54     -66.5636      1.00000
     55     -66.5611      1.00000
     56     -66.5550      1.00000
     57     -66.5433      1.00000
     58     -66.5422      1.00000
     59     -66.5377      1.00000
     60     -66.4574      1.00000
     61     -66.4513      1.00000
     62     -66.4509      1.00000
     63     -66.4385      1.00000
     64     -66.4306      1.00000
     65     -66.4183      1.00000
     66     -66.3902      1.00000
     67     -66.3632      1.00000
     68     -66.3375      1.00000
     69     -66.2377      1.00000
     70     -66.2146      1.00000
     71     -66.2021      1.00000
     72     -66.1899      1.00000
     73     -66.1823      1.00000
     74     -66.1400      1.00000
     75     -66.0828      1.00000
     76     -66.0634      1.00000
     77     -66.0234      1.00000
     78     -65.9750      1.00000
     79     -65.9577      1.00000
     80     -65.9181      1.00000
     81     -65.9104      1.00000
     82     -65.9027      1.00000
     83     -65.8955      1.00000
     84     -65.8812      1.00000
     85     -65.8559      1.00000
     86     -65.8420      1.00000
     87     -65.3799      1.00000
     88     -65.3363      1.00000
     89     -65.3311      1.00000
     90     -65.2957      1.00000
     91     -65.2914      1.00000
     92     -65.2493      1.00000
     93     -25.6580      1.00000
     94     -25.3368      1.00000
     95     -24.9556      1.00000
     96     -24.9497      1.00000
     97     -24.9259      1.00000
     98     -24.8653      1.00000
     99     -24.6637      1.00000
    100     -24.6344      1.00000
    101     -24.5189      1.00000
    102     -24.4893      1.00000
    103     -24.3330      1.00000
    104     -24.2996      1.00000
    105     -24.1792      1.00000
    106     -24.1567      1.00000
    107     -23.8966      1.00000
    108     -23.3354      1.00000
    109     -23.2887      1.00000
    110     -23.1551      1.00000
    111     -23.1133      1.00000
    112     -22.9403      1.00000
    113     -22.8665      1.00000
    114     -22.8314      1.00000
    115     -22.7148      1.00000
    116     -22.5988      1.00000
    117     -22.5677      1.00000
    118     -22.5397      1.00000
    119     -22.4741      1.00000
    120     -22.4293      1.00000
    121     -22.3736      1.00000
    122     -22.3291      1.00000
    123     -22.2753      1.00000
    124     -22.2428      1.00000
    125     -22.2348      1.00000
    126     -22.2231      1.00000
    127     -22.1948      1.00000
    128     -22.1654      1.00000
    129     -22.1331      1.00000
    130     -22.0963      1.00000
    131     -22.0134      1.00000
    132     -21.9884      1.00000
    133     -21.9703      1.00000
    134     -21.9648      1.00000
    135     -21.9588      1.00000
    136     -21.9474      1.00000
    137     -21.9403      1.00000
    138     -21.9345      1.00000
    139     -21.9022      1.00000
    140     -21.8995      1.00000
    141     -21.8722      1.00000
    142     -21.8544      1.00000
    143     -21.8379      1.00000
    144     -21.7965      1.00000
    145     -21.7925      1.00000
    146     -21.7619      1.00000
    147     -21.7384      1.00000
    148     -21.7359      1.00000
    149     -21.7106      1.00000
    150     -21.6824      1.00000
    151     -21.6630      1.00000
    152     -21.6350      1.00000
    153     -21.2673      1.00000
    154     -20.7343      1.00000
    155     -20.6424      1.00000
    156     -20.5354      1.00000
    157     -20.4241      1.00000
    158     -20.3779      1.00000
    159     -20.0346      1.00000
    160     -19.9635      1.00000
    161     -19.7968      1.00000
    162     -19.7434      1.00000
    163     -19.6921      1.00000
    164     -19.5266      1.00000
    165     -14.0823      1.00000
    166     -13.2733      1.00000
    167     -13.2260      1.00000
    168     -13.1309      1.00000
    169     -12.9957      1.00000
    170     -12.5805      1.00000
    171     -12.1696      1.00000
    172     -12.1132      1.00000
    173     -12.0660      1.00000
    174     -12.0083      1.00000
    175     -11.7946      1.00000
    176     -11.7882      1.00000
    177     -11.7505      1.00000
    178     -11.4990      1.00000
    179     -11.3840      1.00000
    180     -10.8032      1.00000
    181     -10.7888      1.00000
    182     -10.7700      1.00000
    183     -10.6854      1.00000
    184     -10.4584      1.00000
    185     -10.2855      1.00000
    186     -10.2341      1.00000
    187     -10.1921      1.00000
    188     -10.1315      1.00000
    189     -10.0145      1.00000
    190      -9.9801      1.00000
    191      -9.9302      1.00000
    192      -9.8535      1.00000
    193      -9.7566      1.00000
    194      -9.7317      1.00000
    195      -9.6940      1.00000
    196      -9.5465      1.00000
    197      -9.5176      1.00000
    198      -9.4962      1.00000
    199      -9.3918      1.00000
    200      -9.3390      1.00000
    201      -9.2935      1.00000
    202      -9.2417      1.00000
    203      -9.1472      1.00000
    204      -9.1334      1.00000
    205      -9.0707      1.00000
    206      -9.0174      1.00000
    207      -8.9824      1.00000
    208      -8.9066      1.00000
    209      -8.8896      1.00000
    210      -8.8635      1.00000
    211      -8.8364      1.00000
    212      -8.8269      1.00000
    213      -8.8041      1.00000
    214      -8.7706      1.00000
    215      -8.7104      1.00000
    216      -8.6385      1.00000
    217      -8.5689      1.00000
    218      -8.5292      1.00000
    219      -8.4945      1.00000
    220      -8.4442      1.00000
    221      -8.4239      1.00000
    222      -8.4017      1.00000
    223      -8.2716      1.00000
    224      -8.2176      1.00000
    225      -7.9549      1.00000
    226      -7.9328      1.00000
    227      -7.6105      1.00000
    228      -7.5924      1.00000
    229      -7.3958      1.00000
    230      -7.3677      1.00000
    231      -7.3468      1.00000
    232      -7.3091      1.00000
    233      -7.1557      1.00000
    234      -7.1275      1.00000
    235      -7.0833      1.00000
    236      -7.0290      1.00000
    237      -6.9954      1.00000
    238      -6.9449      1.00000
    239      -6.8301      1.00000
    240      -6.7931      1.00000
    241      -6.7338      1.00000
    242      -6.7007      1.00000
    243      -6.6367      1.00000
    244      -6.6298      1.00000
    245      -6.6036      1.00000
    246      -6.5572      1.00000
    247      -6.5416      1.00000
    248      -6.5130      1.00000
    249      -6.5117      1.00000
    250      -6.4756      1.00000
    251      -6.4717      1.00000
    252      -6.4446      1.00000
    253      -6.4055      1.00000
    254      -6.3817      1.00000
    255      -6.3653      1.00000
    256      -6.3580      1.00000
    257      -6.3384      1.00000
    258      -6.2994      1.00000
    259      -6.2809      1.00000
    260      -6.2599      1.00000
    261      -6.2357      1.00000
    262      -6.1520      1.00000
    263      -6.1216      1.00000
    264      -6.0838      1.00000
    265      -6.0751      1.00000
    266      -5.9528      1.00000
    267      -5.9249      1.00000
    268      -5.8707      1.00000
    269      -5.8502      1.00000
    270      -5.8380      1.00000
    271      -5.8291      1.00000
    272      -5.8087      1.00000
    273      -5.7918      1.00000
    274      -5.7738      1.00000
    275      -5.7338      1.00000
    276      -5.7025      1.00000
    277      -5.6801      1.00000
    278      -5.5640      1.00000
    279      -5.5022      1.00000
    280      -5.4804      1.00000
    281      -5.4545      1.00000
    282      -5.4305      1.00000
    283      -5.4273      1.00000
    284      -5.3924      1.00000
    285      -5.3789      1.00000
    286      -5.3460      1.00000
    287      -5.3403      1.00000
    288      -5.3291      1.00000
    289      -5.3117      1.00000
    290      -5.2868      1.00000
    291      -5.2649      1.00000
    292      -5.2397      1.00000
    293      -5.2293      1.00000
    294      -5.1842      1.00000
    295      -5.1517      1.00000
    296      -5.1447      1.00000
    297      -5.1208      1.00000
    298      -5.1116      1.00000
    299      -5.1008      1.00000
    300      -5.0905      1.00000
    301      -5.0833      1.00000
    302      -5.0710      1.00000
    303      -5.0498      1.00000
    304      -5.0249      1.00000
    305      -5.0131      1.00000
    306      -4.9890      1.00000
    307      -4.9539      1.00000
    308      -4.9374      1.00000
    309      -4.9182      1.00000
    310      -4.8539      1.00000
    311      -4.8447      1.00000
    312      -4.7781      1.00000
    313      -4.7613      1.00000
    314      -4.6905      1.00000
    315      -4.6343      1.00000
    316      -4.6325      1.00000
    317      -4.6131      1.00000
    318      -4.5732      1.00000
    319      -4.5155      1.00000
    320      -4.4880      1.00000
    321      -4.4814      1.00000
    322      -4.4447      1.00000
    323      -4.3775      1.00000
    324      -4.3442      1.00000
    325      -4.3328      1.00000
    326      -4.2901      1.00000
    327      -4.2750      1.00000
    328      -4.2587      1.00000
    329      -4.2089      1.00000
    330      -4.1932      1.00000
    331      -4.1636      1.00000
    332      -4.1507      1.00000
    333      -4.1115      1.00000
    334      -4.0897      1.00000
    335      -4.0690      1.00000
    336      -4.0347      1.00000
    337      -4.0269      1.00000
    338      -4.0161      1.00000
    339      -4.0093      1.00000
    340      -3.9844      1.00000
    341      -3.9737      1.00000
    342      -3.9276      1.00000
    343      -3.9148      1.00000
    344      -3.8926      1.00000
    345      -3.8668      1.00000
    346      -3.8502      1.00000
    347      -3.8287      1.00000
    348      -3.8197      1.00000
    349      -3.7948      1.00000
    350      -3.7909      1.00000
    351      -3.7718      1.00000
    352      -3.7296      1.00000
    353      -3.6874      1.00000
    354      -3.6427      1.00000
    355      -3.6090      1.00000
    356      -3.5933      1.00000
    357      -3.5498      1.00000
    358      -3.5252      1.00000
    359      -3.4988      1.00000
    360      -3.4870      1.00000
    361      -3.4398      1.00000
    362      -3.4297      1.00000
    363      -3.3843      1.00000
    364      -3.3565      1.00000
    365      -3.3373      1.00000
    366      -3.3156      1.00000
    367      -3.2949      1.00000
    368      -3.2426      1.00000
    369      -3.2246      1.00000
    370      -3.1742      1.00000
    371      -3.0257      1.00000
    372      -2.9154      1.00000
    373      -2.8660      1.00000
    374      -2.7559      1.00000
    375      -2.6447      1.00000
    376      -2.6031      1.00000
    377      -2.5900      1.00000
    378      -2.5066      1.00000
    379      -2.1925      1.00000
    380      -2.1095      1.00000
    381       0.0916      1.00000
    382       0.1386      1.00000
    383       0.1512      1.00000
    384       0.2138      1.00000
    385       0.4139      1.00000
    386       2.5680      0.00000
    387       3.4499      0.00000
    388       4.0795      0.00000
    389       4.1659      0.00000
    390       4.5706      0.00000
    391       4.6659      0.00000
    392       4.7299      0.00000
    393       4.7773      0.00000
    394       4.9061      0.00000
    395       5.1174      0.00000
    396       5.1933      0.00000
    397       5.2802      0.00000
    398       5.3044      0.00000
    399       5.3698      0.00000
    400       5.3964      0.00000
    401       5.5024      0.00000
    402       5.5078      0.00000
    403       5.5906      0.00000
    404       5.6055      0.00000
    405       5.6557      0.00000
    406       5.7473      0.00000
    407       5.9427      0.00000
    408       6.0372      0.00000
    409       6.0983      0.00000
    410       6.1571      0.00000
    411       6.1969      0.00000
    412       6.2615      0.00000
    413       6.2956      0.00000
    414       6.3162      0.00000
    415       6.3754      0.00000
    416       6.4222      0.00000
    417       6.4978      0.00000
    418       6.5059      0.00000
    419       6.5376      0.00000
    420       6.5757      0.00000
    421       6.6076      0.00000
    422       6.6457      0.00000
    423       6.6919      0.00000
    424       6.7402      0.00000
    425       6.7638      0.00000
    426       6.8109      0.00000
    427       6.8153      0.00000
    428       6.8387      0.00000
    429       6.8668      0.00000
    430       6.8973      0.00000
    431       6.9161      0.00000
    432       6.9250      0.00000
    433       6.9455      0.00000
    434       6.9555      0.00000
    435       6.9999      0.00000
    436       7.0157      0.00000
    437       7.0471      0.00000
    438       7.0661      0.00000
    439       7.1016      0.00000
    440       7.1265      0.00000
    441       7.1429      0.00000
    442       7.1878      0.00000
    443       7.1961      0.00000
    444       7.2272      0.00000
    445       7.2747      0.00000
    446       7.3140      0.00000
    447       7.3201      0.00000
    448       7.3416      0.00000
    449       7.3677      0.00000
    450       7.4188      0.00000
    451       7.4402      0.00000
    452       7.4561      0.00000
    453       7.4943      0.00000
    454       7.5192      0.00000
    455       7.5438      0.00000
    456       7.5725      0.00000
    457       7.6010      0.00000
    458       7.6416      0.00000
    459       7.6469      0.00000
    460       7.6643      0.00000
    461       7.6909      0.00000
    462       7.7363      0.00000
    463       7.7608      0.00000
    464       7.7682      0.00000
    465       7.8015      0.00000
    466       7.8209      0.00000
    467       7.8526      0.00000
    468       7.8656      0.00000
    469       7.8819      0.00000
    470       7.9519      0.00000
    471       7.9605      0.00000
    472       7.9887      0.00000
    473       8.0382      0.00000
    474       8.0455      0.00000
    475       8.0883      0.00000
    476       8.1141      0.00000
    477       8.1210      0.00000
    478       8.1641      0.00000
    479       8.1783      0.00000
    480       8.2508      0.00000
    481       8.2676      0.00000
    482       8.2817      0.00000
    483       8.2835      0.00000
    484       8.3145      0.00000
    485       8.3650      0.00000
    486       8.3895      0.00000
    487       8.4492      0.00000
    488       8.4612      0.00000
    489       8.4822      0.00000
    490       8.5362      0.00000
    491       8.5894      0.00000
    492       8.6091      0.00000
    493       8.6192      0.00000
    494       8.6608      0.00000
    495       8.6982      0.00000
    496       8.7523      0.00000
    497       8.7619      0.00000
    498       8.7800      0.00000
    499       8.8005      0.00000
    500       8.8380      0.00000
    501       8.8485      0.00000
    502       8.8928      0.00000
    503       8.9176      0.00000
    504       8.9394      0.00000
    505       8.9513      0.00000
    506       8.9778      0.00000
    507       8.9969      0.00000
    508       9.0252      0.00000
    509       9.0700      0.00000
    510       9.1363      0.00000
    511       9.1767      0.00000
    512       9.2106      0.00000
    513       9.2461      0.00000
    514       9.2757      0.00000
    515       9.2989      0.00000
    516       9.3185      0.00000
    517       9.3273      0.00000
    518       9.4027      0.00000
    519       9.4147      0.00000
    520       9.4817      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.947  15.972 -16.252  -0.007   0.010   0.010  -0.007   0.009
 15.972   3.730  -6.564   0.009  -0.001  -0.005   0.010   0.000
-16.252  -6.564  15.479  -0.012   0.002   0.007  -0.004   0.002
 -0.007   0.009  -0.012 -72.928  -0.003   0.004 -63.587  -0.002
  0.010  -0.001   0.002  -0.003 -72.980  -0.009  -0.002 -63.633
  0.010  -0.005   0.007   0.004  -0.009 -72.937   0.003  -0.008
 -0.007   0.010  -0.004 -63.587  -0.002   0.003 -55.496  -0.002
  0.009   0.000   0.002  -0.002 -63.633  -0.008  -0.002 -55.537
  0.009  -0.005   0.005   0.003  -0.008 -63.596   0.002  -0.006
 -0.040  -0.017   0.055   8.753  -0.001   0.004   5.149  -0.001
 -0.001  -0.004   0.012  -0.001   8.738  -0.006  -0.001   5.149
  0.016   0.006  -0.007   0.004  -0.006   8.756   0.010  -0.005
  0.001  -0.003  -0.038   0.010   0.001  -0.013   0.005   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.028   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.002  -0.005   0.001   0.011   0.005   0.001   0.010
 -0.008  -0.002  -0.019   0.015   0.000   0.008   0.011   0.000
 -0.027  -0.008   0.076  -0.027  -0.001   0.024  -0.021  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.013
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.005  -0.003  -0.001  -0.005
 -0.009  -0.005   0.040  -0.023  -0.000   0.001  -0.022  -0.000
  0.038   0.032  -0.011   0.039   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.001  -0.001  -0.012   0.002  -0.002  -0.011
  0.003   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.008   0.001  -0.001   0.002   0.001  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034   0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002   0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.003   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.000   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.915  15.932 -16.248   0.013   0.011  -0.003   0.012   0.009
 15.932   3.752  -6.500  -0.002  -0.001   0.002  -0.003  -0.000
-16.248  -6.500  15.863   0.040   0.004  -0.021   0.023   0.004
  0.013  -0.002   0.040 -72.838  -0.002   0.016 -63.505  -0.001
  0.011  -0.001   0.004  -0.002 -72.857  -0.004  -0.001 -63.539
 -0.003   0.002  -0.021   0.016  -0.004 -72.833   0.004  -0.004
  0.012  -0.003   0.023 -63.505  -0.001   0.004 -55.420  -0.000
  0.009  -0.000   0.004  -0.001 -63.539  -0.004  -0.000 -55.461
 -0.003   0.004  -0.010   0.004  -0.004 -63.512  -0.004  -0.003
  0.021   0.003  -0.049   8.689  -0.008   0.101   5.084  -0.008
  0.002  -0.003   0.008  -0.008   8.846   0.003  -0.008   5.259
 -0.018  -0.006   0.040   0.101   0.003   8.797   0.111   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.003  -0.009  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.018  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.012   0.007  -0.001   0.013
 -0.002  -0.028   0.034   0.004  -0.000   0.015   0.006  -0.000
 -0.087   0.027   0.117   0.011   0.001   0.000   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.041   0.014   0.061   0.002   0.001  -0.006   0.002   0.001
  0.155   0.065  -0.032  -0.031  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.023  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.037  -0.001  -0.013  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.080   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.000   0.004   0.011
 -0.008   0.003  -0.007  -0.099  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.112   0.032   0.019  -0.120  -0.034  -0.021   0.005   0.001  -0.001   0.238  -0.014   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.679   0.018  -0.375  -0.740  -0.019   0.401   0.021   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.018   2.032  -0.008  -0.019  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.375  -0.008   2.262   0.401   0.008  -0.295  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.020
 -0.001  -0.120   0.003  -0.740  -0.019   0.401   0.809   0.020  -0.427  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.019  -0.050   0.008   0.020   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.021  -0.002   0.401   0.008  -0.295  -0.427  -0.009   0.335   0.011   0.000  -0.009  -0.078   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.021   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.238  -0.000  -0.079   0.005   0.072   0.086  -0.006  -0.078  -0.003   0.000   0.002   1.936   0.007  -0.049  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.041  -0.002   0.001   0.001  -0.049   0.007   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.137  -0.000  -0.038   0.009   0.060   0.041  -0.010  -0.065  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.021  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.006   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.425   0.014  -0.206  -0.464  -0.016   0.225   0.013   0.000  -0.006  -0.216   0.016  -0.146  -0.015
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.425  -0.001   0.246   0.011  -0.113  -0.275  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.014   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.275  -0.012   0.130   0.307   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.130   0.006  -0.071  -0.148  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.015   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.103  -0.004  -0.006   0.113   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0089: real time      0.0089
    FORNL :  cpu time      0.2712: real time      0.2718
    STRESS:  cpu time      2.8903: real time      2.8971
    FORCOR:  cpu time      0.4398: real time      0.4409
    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   963.47347   963.47347   963.47347
  Ewald    -952.83111  -737.18227 -1916.43631   899.50659   375.33502   439.25926
  Hartree 22223.97218 22342.95205 21280.89303   891.73710   355.40609   380.45550
  E(xc)   -4580.92978 -4581.02160 -4580.32604     0.29619    -0.18427     0.26567
  Local  -36628.73158-36958.51344-34727.30654 -1800.19126  -726.12478  -818.12377
  n-local   426.84731   429.90155   418.83164    -1.55221     9.29148     2.34310
  augment  3761.36125  3759.57190  3762.74052     2.48743    -0.63026     0.36221
  Kinetic 14787.51348 14781.57586 14798.86868     7.81430   -13.05532    -4.57913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.67523     0.75751     0.73846     0.09814     0.03798    -0.01715
  in kB       0.45535     0.51084     0.49799     0.06618     0.02561    -0.01156
  external pressure =        0.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.82
      direct lattice vectors                 reciprocal lattice vectors
    13.716601553  0.082501724  0.028437655     0.072653145  0.041881795 -0.000336105
    -6.792127850 11.782651978  0.027257202    -0.000508028  0.084578452 -0.000332162
     0.034486721  0.057740449 14.649694998    -0.000140087 -0.000238667  0.068262077

  length of vectors
    13.716879142 13.600170268 14.649849379     0.083861058  0.084580630  0.068262638


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.788E+03 -.515E+03   0.115E+04 -.795E+03 0.514E+03   -.161E+01 0.666E+01 0.849E+00
   -.464E+02 0.198E+03 -.285E+03   0.483E+02 -.193E+03 0.286E+03   -.191E+01 -.501E+01 -.146E+01
   -.258E+03 0.181E+03 -.996E+02   0.263E+03 -.172E+03 0.102E+03   -.513E+01 -.843E+01 -.216E+01
   0.251E+03 -.155E+03 0.158E+03   -.257E+03 0.146E+03 -.160E+03   0.534E+01 0.824E+01 0.202E+01
   0.201E+03 -.148E+03 0.239E+03   -.205E+03 0.142E+03 -.239E+03   0.356E+01 0.522E+01 -.104E+00
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.309E+01 0.750E+01 -.169E+01
   0.300E+03 -.950E+02 0.280E+03   -.303E+03 0.888E+02 -.278E+03   0.328E+01 0.613E+01 -.239E+01
   -.115E+03 -.114E+03 -.423E+03   0.117E+03 0.120E+03 0.424E+03   -.174E+01 -.610E+01 -.646E+00
   -.277E+03 0.159E+03 -.174E+03   0.280E+03 -.152E+03 0.173E+03   -.301E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.812E+02   0.189E+03 0.115E+03 -.804E+02   0.454E+00 0.171E+01 -.795E+00
   0.284E+03 -.427E+02 0.107E+03   -.284E+03 0.425E+02 -.107E+03   -.302E-01 0.236E+00 -.432E+00
   -.616E+02 0.130E+03 0.664E+02   0.588E+02 -.132E+03 -.689E+02   0.281E+01 0.228E+01 0.247E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.384E+00 -.428E+00 0.712E+00
   0.705E+02 -.189E+03 -.151E+03   -.663E+02 0.193E+03 0.154E+03   -.426E+01 -.344E+01 -.312E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.881E+00 -.146E+01 0.114E+01
   -.518E+02 0.284E+03 0.185E+03   0.456E+02 -.282E+03 -.189E+03   0.621E+01 -.188E+01 0.349E+01
   -.513E+02 -.365E+03 0.393E+03   0.534E+02 0.361E+03 -.389E+03   -.215E+01 0.438E+01 -.395E+01
   -.254E+03 -.144E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.211E+01 0.625E+00 -.765E+01
   0.359E+01 0.356E+03 0.247E+03   -.536E+01 -.348E+03 -.249E+03   0.177E+01 -.861E+01 0.135E+01
   0.378E+01 -.361E+03 -.268E+03   -.243E+01 0.354E+03 0.268E+03   -.135E+01 0.682E+01 -.439E+00
   0.206E+03 0.140E+03 -.288E+03   -.209E+03 -.140E+03 0.281E+03   0.268E+01 -.592E+00 0.762E+01
   0.781E+01 -.308E+03 -.987E+02   -.144E+01 0.305E+03 0.102E+03   -.637E+01 0.288E+01 -.342E+01
   0.277E+03 0.236E+03 -.107E+03   -.281E+03 -.233E+03 0.986E+02   0.388E+01 -.271E+01 0.859E+01
   -.133E+02 -.104E+03 -.838E+02   0.135E+02 0.105E+03 0.842E+02   -.231E+00 -.459E+00 -.349E+00
   -.147E+02 -.122E+03 -.128E+03   0.147E+02 0.120E+03 0.132E+03   -.190E-01 0.162E+01 -.467E+01
   0.151E+03 0.394E+02 -.112E+03   -.154E+03 -.397E+02 0.110E+03   0.349E+01 0.378E+00 0.262E+01
   0.137E+03 0.493E+02 -.459E+02   -.139E+03 -.473E+02 0.420E+02   0.242E+01 -.203E+01 0.407E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.182E+01 0.260E+01
   -.157E+02 -.162E+03 -.956E+01   0.170E+02 0.161E+03 0.130E+02   -.140E+01 0.141E+01 -.357E+01
   -.968E+02 0.729E+02 -.826E+02   0.963E+02 -.725E+02 0.823E+02   0.518E+00 -.408E+00 0.293E+00
   0.795E+02 0.151E+03 0.140E+03   -.810E+02 -.150E+03 -.145E+03   0.152E+01 -.479E+00 0.468E+01
   -.128E+03 -.390E+02 0.783E+02   0.130E+03 0.379E+02 -.744E+02   -.216E+01 0.117E+01 -.409E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.294E+00 -.167E+01 0.458E+01
   0.328E+01 0.925E+02 0.558E+02   -.326E+01 -.931E+02 -.562E+02   -.330E-01 0.580E+00 0.407E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.358E+01 -.331E+00 -.264E+01
   0.986E+02 -.769E+02 0.619E+02   -.979E+02 0.766E+02 -.616E+02   -.722E+00 0.263E+00 -.291E+00
   -.922E+02 0.203E+02 0.397E+02   0.904E+02 -.222E+02 -.367E+02   0.182E+01 0.199E+01 -.318E+01
   -.163E+03 0.159E+02 -.226E+03   0.167E+03 -.410E+02 0.240E+03   -.400E+01 0.252E+02 -.145E+02
   -.134E+03 0.217E+01 -.297E+03   0.134E+03 -.309E+02 0.312E+03   -.716E+00 0.288E+02 -.153E+02
   0.211E+03 -.131E+03 -.357E+03   -.203E+03 0.143E+03 0.383E+03   -.773E+01 -.114E+02 -.262E+02
   -.244E+03 -.230E+02 0.254E+03   0.265E+03 0.242E+02 -.261E+03   -.211E+02 -.114E+01 0.756E+01
   0.261E+03 -.441E+02 0.306E+03   -.269E+03 0.729E+02 -.317E+03   0.852E+01 -.289E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.995E+01 -.153E+02 -.211E+02
   -.746E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.273E+02 0.980E+01 0.982E+00
   0.455E+02 -.202E+03 -.264E+03   -.249E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.196E+02 0.208E+03   -.155E+03 0.441E+02 -.223E+03   0.264E+01 -.246E+02 0.157E+02
   0.127E+03 -.269E+01 0.298E+03   -.128E+03 0.316E+02 -.314E+03   0.103E+01 -.290E+02 0.162E+02
   -.144E+03 0.276E+02 -.598E+02   0.149E+03 -.572E+02 0.648E+02   -.575E+01 0.297E+02 -.509E+01
   -.217E+03 0.203E+02 0.184E+03   0.237E+03 -.170E+02 -.185E+03   -.199E+02 -.321E+01 0.988E+00
   0.230E+03 -.771E+02 -.149E+03   -.249E+03 0.762E+02 0.146E+03   0.190E+02 0.850E+00 0.321E+01
   -.149E+03 0.145E+03 0.270E+03   0.139E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.205E+02
   0.214E+03 0.249E+02 -.211E+03   -.235E+03 -.259E+02 0.218E+03   0.212E+02 0.975E+00 -.792E+01
   -.316E+02 0.209E+03 0.252E+03   0.106E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.134E+03 -.131E+03   -.104E+03 -.123E+03 0.131E+03   0.271E+02 -.102E+02 -.319E+00
   -.188E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.708E+01 0.130E+02 0.259E+02
   -.190E+03 -.278E+03 0.804E+02   0.182E+03 0.308E+03 -.725E+02   0.751E+01 -.297E+02 -.797E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.775E+01 -.332E+02 -.585E+01
   0.403E+03 -.557E+02 -.320E+02   -.430E+03 0.418E+02 0.456E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.820E+02 -.365E+03 0.237E+03   0.669E+02 0.392E+03 -.237E+03   0.152E+02 -.273E+02 0.161E-01
   0.389E+03 -.181E+03 0.245E+02   -.416E+03 0.181E+03 -.943E+01   0.272E+02 0.560E+00 -.152E+02
   -.179E+03 0.140E+03 -.243E+03   0.189E+03 -.149E+03 0.254E+03   -.999E+01 0.847E+01 -.112E+02
   0.409E+03 -.186E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.464E+01 -.843E+01
   -.645E+02 0.288E+03 0.313E+02   0.852E+02 -.292E+03 -.159E+02   -.208E+02 0.470E+01 -.154E+02
   0.190E+03 -.322E+03 0.172E+03   -.202E+03 0.335E+03 -.184E+03   0.119E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.888E+02   0.378E+03 -.243E+03 0.774E+02   -.315E+02 -.154E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.176E+03 0.253E+03 -.206E+03   0.686E+01 -.106E+02 0.140E+02
   0.661E+02 -.284E+03 -.574E+02   -.867E+02 0.288E+03 0.429E+02   0.207E+02 -.416E+01 0.145E+02
   -.410E+03 0.523E+02 0.115E+02   0.437E+03 -.380E+02 -.243E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.207E+02   0.412E+03 -.205E+03 -.376E+02   -.270E+02 0.252E-01 0.170E+02
   0.183E+03 0.341E+03 -.467E+02   -.167E+03 -.369E+03 0.463E+02   -.163E+02 0.275E+02 0.348E+00
   0.157E+03 0.283E+03 -.121E+03   -.150E+03 -.314E+03 0.115E+03   -.779E+01 0.313E+02 0.594E+01
   0.161E+03 0.307E+03 -.518E+02   -.152E+03 -.340E+03 0.472E+02   -.853E+01 0.326E+02 0.465E+01
   0.701E+02 -.141E+03 -.332E+03   -.483E+02 0.147E+03 0.355E+03   -.219E+02 -.618E+01 -.239E+02
   0.515E+02 -.222E+03 -.366E+03   -.284E+02 0.233E+03 0.387E+03   -.231E+02 -.108E+02 -.210E+02
   0.843E+02 0.102E+03 -.335E+03   -.950E+02 -.805E+02 0.353E+03   0.107E+02 -.215E+02 -.180E+02
   -.202E+02 0.278E+03 0.360E+03   -.334E+01 -.294E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.268E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.107E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.879E+02 0.106E+03 0.292E+03   0.669E+02 -.112E+03 -.317E+03   0.210E+02 0.599E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.222E+03   0.203E+02 -.146E+02 -.108E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.877E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.888E+02 -.347E+03   -.122E+02 0.206E+02 0.187E+02
   -.373E+01 -.292E+03 -.245E+03   0.263E+02 0.306E+03 0.271E+03   -.226E+02 -.136E+02 -.260E+02
   -.511E+02 0.247E+03 0.349E+03   0.279E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.891E+02 0.400E+03   -.232E+03 0.863E+02 -.422E+03   0.119E+02 0.281E+01 0.217E+02
   -.657E+02 0.367E+02 -.493E+03   0.733E+02 -.348E+02 0.513E+03   -.759E+01 -.192E+01 -.207E+02
   0.209E+03 -.779E+02 0.345E+03   -.219E+03 0.761E+02 -.360E+03   0.105E+02 0.187E+01 0.151E+02
   0.188E+03 -.248E+02 0.280E+03   -.184E+03 0.454E+02 -.302E+03   -.382E+01 -.206E+02 0.225E+02
   -.184E+03 0.171E+02 -.300E+03   0.179E+03 -.368E+02 0.323E+03   0.444E+01 0.198E+02 -.227E+02
   -.235E+03 0.991E+02 -.377E+03   0.247E+03 -.964E+02 0.400E+03   -.120E+02 -.265E+01 -.223E+02
   0.135E+03 -.245E+03 -.982E+02   -.140E+03 0.258E+03 0.780E+02   0.438E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.211E+03   -.141E+03 0.303E+03 0.204E+03   0.567E+01 -.169E+02 0.751E+01
   0.147E+03 0.282E+03 -.710E+02   -.147E+03 -.298E+03 0.450E+02   0.364E-01 0.164E+02 0.261E+02
   -.306E+03 -.233E+03 0.597E+02   0.323E+03 0.233E+03 -.669E+02   -.176E+02 -.106E+00 0.721E+01
   0.171E+03 0.362E+03 0.154E+02   -.175E+03 -.388E+03 -.391E+02   0.439E+01 0.259E+02 0.237E+02
   0.978E+02 0.275E+03 -.507E+02   -.974E+02 -.298E+03 0.282E+02   -.455E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.404E+03 -.877E+02 0.837E+02   -.255E+02 0.822E+01 0.183E+02
   -.427E+03 0.507E+02 0.123E+03   0.444E+03 -.548E+02 -.130E+03   -.173E+02 0.412E+01 0.677E+01
   0.812E+02 -.374E+03 -.141E+03   -.790E+02 0.398E+03 0.133E+03   -.226E+01 -.241E+02 0.791E+01
   0.405E+03 -.592E+02 -.108E+03   -.423E+03 0.634E+02 0.115E+03   0.182E+02 -.422E+01 -.724E+01
   0.222E+02 0.340E+03 0.189E+03   -.226E+02 -.358E+03 -.181E+03   0.358E+00 0.172E+02 -.766E+01
   0.543E+03 -.619E+01 -.403E+02   -.568E+03 0.857E+01 0.472E+02   0.256E+02 -.238E+01 -.692E+01
   0.377E+03 -.702E+02 0.728E+02   -.403E+03 0.775E+02 -.543E+02   0.251E+02 -.728E+01 -.186E+02
   -.136E+03 0.231E+03 0.663E+02   0.138E+03 -.244E+03 -.458E+02   -.291E+01 0.124E+02 -.206E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.600E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.271E+01   0.168E+03 0.397E+03 0.263E+02   -.417E+01 -.273E+02 -.236E+02
   -.858E+02 -.281E+03 -.162E+01   0.855E+02 0.306E+03 0.245E+02   0.201E+00 -.242E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.557E-01 -.155E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.918E+01 0.216E+00 -.478E+01   -.128E-11 0.909E-12 0.281E-11   0.904E+01 -.384E-01 0.507E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86808      5.85198      9.74738         0.118896      0.039615      0.014345
      1.55220      5.21087     11.33360         0.000747     -0.017639      0.008030
      8.40077      1.30905      6.44342        -0.003090     -0.000813      0.003421
     -1.48074     10.64133      8.25525         0.004263      0.002196     -0.024990
      5.40322      6.71267      3.31602        -0.007316      0.003058     -0.010618
     -3.00374      7.97457      8.14428        -0.011655     -0.003477      0.009909
      3.74590      4.05110      3.36442         0.034350     -0.022100      0.001865
      3.17713      7.83488     11.28053         0.015367      0.004131      0.009992
      9.91056      3.96933      6.58205        -0.007301      0.002998     -0.016474
     -3.63135     11.81650     13.14063         0.000958      0.002143      0.010020
     -1.51127      2.73605     13.06287         0.000669     -0.001794      0.003372
      5.39261      9.15821     13.16947         0.015377      0.007573      0.006934
      8.45906      9.18674      1.63120        -0.000365     -0.007005      0.000340
      1.57313      2.77041      1.45091        -0.005393     -0.013826     -0.003479
     10.59103      0.09764      1.55061        -0.002703     -0.006142      0.003541
     -1.50796      5.24234      8.19945        -0.004396      0.003291     -0.013807
      3.11985      7.82434      8.20998        -0.002178      0.015174     -0.009152
      9.97060      3.92233      3.41865        -0.005459      0.006657     -0.001307
      5.29199      1.31825      3.41118        -0.003200     -0.023160     -0.004286
      1.66480     10.61392     11.25095        -0.003652      0.003959      0.001554
     -3.02193      7.99996     11.29398        -0.009203     -0.000227      0.009823
      8.41335      6.69975      6.51200         0.003671     -0.012334     -0.008624
      3.74502      4.08252      6.36826         0.007223      0.001018     -0.011929
     -1.49286      2.67678      1.61037        -0.006654      0.021899      0.018583
     -1.41489     10.69732     11.38135        -0.011350     -0.006577     -0.005289
     -1.46184      5.26642     11.40548        -0.010625      0.021119     -0.000797
      5.34064      1.30687      6.49151         0.018143     -0.024663     -0.010759
      5.40010      9.13817      1.63248        -0.001873     -0.012766      0.011491
      5.38227      6.78013      6.37845        -0.022627      0.020638     -0.007109
     -3.68151     11.77116      1.54463         0.007166     -0.005251     -0.014848
      1.51090      5.18328      8.20879        -0.002428      0.024894     -0.013027
      1.58098     10.64925      8.19782        -0.007493      0.004848     -0.001438
      8.37069      1.23413      3.31064        -0.002225      0.009065      0.000004
      8.45698      9.23093     13.07707         0.001702      0.001070     -0.007015
      8.41558      6.64960      3.29103        -0.005039      0.000442     -0.014782
     10.63567      0.14687     13.13631        -0.004286     -0.007691      0.016672
      1.53941      2.76544     12.99082        -0.013782     -0.004035      0.008949
     11.76115      1.32186      1.92685        -0.002608     -0.005767      0.010254
     -1.88008      9.29391     11.69050         0.003540     -0.001346      0.001210
      0.03239      5.43940     11.88189        -0.006055      0.000411      0.005876
     -1.81531      6.91126      7.96826         0.010142     -0.006539      0.007459
      1.84318      6.65486      7.97672        -0.016747     -0.009239     -0.000044
      6.83392      1.56085      6.85689        -0.015426     -0.006312     -0.000501
      4.92601     10.85264     13.16076         0.004635      0.007240      0.003771
      6.80030      9.47667      2.12584        -0.007497      0.004923     -0.003137
     -4.77004     10.57116     12.73632        -0.009568      0.002731     -0.000972
      8.82373      2.63918      2.98747        -0.014481     -0.003370      0.001309
      4.99714      5.31369      6.46915        -0.005491     -0.011509      0.003870
      4.94660      2.97322      3.37958        -0.016378      0.039051      0.006837
      2.04036      8.96008     11.16210        -0.005759     -0.018029      0.000031
      0.09060     10.36958      7.84179        -0.006363     -0.005917     -0.009050
      8.72738      5.03496      6.75883        -0.010437     -0.001831     -0.011169
      0.12963      2.42007     12.52610         0.013641     -0.000843      0.003077
      2.03894      1.07457      1.48480        -0.002719     -0.008364     -0.001298
      6.92782      6.44771      2.79799         0.002410     -0.009866     -0.005909
     11.34593      3.75913      2.36877         0.009479     -0.003039     -0.008092
     -2.27351     11.74684     12.05363         0.004240      0.009695      0.003732
     -2.07251      4.14653     12.23019        -0.007262      0.010371     -0.001701
     11.14292      4.19692      7.55317         0.007053     -0.000502      0.009961
      4.32083      7.69849      6.96737         0.014999      0.003189     -0.017317
      4.84142      0.25104      7.50863         0.009208     -0.006304     -0.007922
      4.31977      8.17009     12.32228        -0.019283     -0.005838     -0.016329
      4.81245      8.00624      2.51958        -0.005352      0.002656     -0.004440
      4.25063      0.33013      2.45798         0.004244      0.006819      0.009621
     -4.23886      7.74507      7.17011         0.004771      0.001789     -0.000227
      2.12324      3.86268     12.05042        -0.008379      0.008916     -0.004775
      2.67371      3.78227      2.22374         0.008479     -0.001371     -0.001979
      2.70027     11.57259     12.23016         0.003531     -0.012022     -0.002083
      9.01497      7.78459      2.47667         0.004892     -0.009885      0.003738
      2.07878     11.68006      7.15972         0.008173     -0.006938     -0.004091
      2.55693      4.26048      7.62292        -0.004556     -0.002638     -0.002430
     -4.37823      8.11871     12.36793        -0.004345     -0.008499      0.004384
      9.25389      0.18702      2.66067         0.000198     -0.009901      0.004754
     -0.05355      2.83258      2.07134        -0.009024      0.005873      0.007782
      0.02847     10.89454     11.78085         0.005077      0.006987      0.000864
     -2.16132      6.55746     11.74062        -0.002764     -0.008292      0.002221
      0.14093      4.86050      7.67909         0.010508      0.005689      0.003270
      2.37530      9.39628      7.98999         0.002567      0.006434     -0.008196
      4.56306      2.56023      6.72694        -0.012625      0.006699     -0.005913
      7.02798      9.08698     12.57817         0.000717     -0.006005     -0.001399
      4.47736     10.31547      1.82500        -0.004238     -0.002818     -0.011230
      2.45499      1.57869     12.82902         0.001525     -0.001909      0.010654
      9.14548      5.37782      2.94766         0.003781     -0.003042      0.002278
      6.73562      7.05213      6.97935         0.001581      0.009684      0.001309
      6.93551      0.99701      2.90524        -0.004103     -0.003626     -0.002515
     -2.36867      9.46489      7.74175         0.000747      0.006510     -0.010096
      2.44463      6.44402     11.74510         0.006353     -0.000648      0.002478
      4.45767      5.49750      3.02721         0.004854      0.005517     -0.006845
     11.23456      1.45968     12.64976        -0.007634     -0.004110     -0.014065
     -4.30202     10.47066      2.04096        -0.006552      0.000932      0.016512
      9.28413      2.47637      6.98214        -0.000997     -0.010086      0.013853
     -1.59571      2.95036      0.11010        -0.005531     -0.001288      0.009682
     -1.53626     10.96374      9.83935         0.006505     -0.000572      0.029641
     -1.45344      4.92118      9.94404        -0.005536     -0.004629      0.015425
      3.80630      7.59023      9.78497         0.008994      0.010836      0.000961
      5.24088      0.73522      5.09779         0.008059     -0.016282      0.008309
      5.41098      8.62646      0.20968        -0.000348     -0.010579     -0.000710
     -3.11415     11.57878      0.12977        -0.003162     -0.006235     -0.002009
     10.37641      3.83627      5.05071         0.003473     -0.002429      0.002547
      5.44402      7.18394      4.86512        -0.003740      0.008111      0.018281
     -3.47283      8.10178      9.67357        -0.009750      0.002865     -0.002408
      1.51302      4.90132      9.74886        -0.001034      0.009775      0.001491
      3.05924      4.13003      4.81545        -0.002002      0.002580      0.020214
     10.07619      0.31685     14.55668         0.000154      0.001514     -0.009266
      8.52408      8.98575     14.58240        -0.001700      0.002656     -0.006012
      8.48274      0.99726      4.85753        -0.003120     -0.001554     -0.005395
      1.68690     11.24254      9.58099         0.005080      0.007154     -0.001633
      1.53494      3.30632     14.40283        -0.008636      0.011144     -0.010035
      8.39423      6.98773      4.75418         0.003356      0.004935     -0.005580
 -----------------------------------------------------------------------------------
    total drift:                               -0.143121      0.177409      0.286948


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97208845 eV

  energy  without entropy=    -1008.97208845  energy(sigma->0) =    -1008.97208845
 
 d Force = 0.1176289E-03[ 0.664E-04, 0.169E-03]  d Energy = 0.9054237E-04 0.271E-04
 d Force = 0.1862459E+01[ 0.186E+01, 0.186E+01]  d Ewald  = 0.1868440E+01-0.598E-02


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


    POTLOK:  cpu time      2.3051: real time      2.3138


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


 stress matrix after NEB project (eV)
      0.67523      0.10050     -0.01715
      0.09814      0.75751      0.03569
     -0.01702      0.03798      0.73846
  FORCES: max atom, RMS     0.126140    0.019806
  FORCE total and by dimension    0.206785    0.118896
  Stress total and by dimension    1.264162    0.757509


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


    WAVPRE:  cpu time      0.0207: real time      0.0210
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45310.22 KBytes
  max/ min on nodes  :       1551.47        991.73

    ORTHCH:  cpu time      0.1647: real time      0.1651
    POTLOK:  cpu time      2.3873: real time      2.3929
    EDDIAG:  cpu time      0.5403: real time      0.5416
     LOOP+:  cpu time     55.5985: real time     55.7383


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




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


    TRIAL :  cpu time      2.9014: real time      2.9090
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9091: real time      2.9167

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1409195E-03  (-0.1390718E-01)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3431946 magnetization       0.0575708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65840.94875346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21648718
  PAW double counting   =     84569.51518690   -92003.99826703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.87757036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97194128 eV

  energy without entropy =    -1008.97194128  energy(sigma->0) =    -1008.97194128


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




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


    TRIAL :  cpu time      3.2131: real time      3.2223
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2145: real time      3.2239

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.3285349E-03  (-0.3285345E-03)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3431946 magnetization       0.0575708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65840.94875346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21648718
  PAW double counting   =     84569.51518690   -92003.99826703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.87789890
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97226982 eV

  energy without entropy =    -1008.97226982  energy(sigma->0) =    -1008.97226982


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




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


    TRIAL :  cpu time      3.1920: real time      3.2015
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1929: real time      3.2029

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.3137869E-04  (-0.3137805E-04)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3431946 magnetization       0.0575708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65840.94875346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21648718
  PAW double counting   =     84569.51518690   -92003.99826703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.87793028
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97230119 eV

  energy without entropy =    -1008.97230119  energy(sigma->0) =    -1008.97230119


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




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


    TRIAL :  cpu time      2.3509: real time      2.3576
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3518: real time      2.3589

 eigenvalue-minimisations  :  2050
 total energy-change (2. order) :-0.1868160E-05  (-0.1870544E-05)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3431946 magnetization       0.0575708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65840.94875346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21648718
  PAW double counting   =     84569.51518690   -92003.99826703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.87793214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97230306 eV

  energy without entropy =    -1008.97230306  energy(sigma->0) =    -1008.97230306


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




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


    TRIAL :  cpu time      1.8312: real time      1.8366
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      1.9876: real time      1.9936

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) :-0.2910383E-06  (-0.2897240E-06)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3368013 magnetization       0.0568319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65840.94875346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21648718
  PAW double counting   =     84569.51518690   -92003.99826703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.87793244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97230335 eV

  energy without entropy =    -1008.97230335  energy(sigma->0) =    -1008.97230335


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




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


    POTLOK:  cpu time      0.4851: real time      0.4863
    SETDIJ:  cpu time      1.7504: real time      1.7551
    TRIAL :  cpu time      1.8678: real time      1.8730
    CORREC:  cpu time      3.2134: real time      3.2213
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.4744: real time      7.4941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3918655E-03  (-0.8080138E-04)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3346642 magnetization       0.0567630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65846.97249231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57235530
  PAW double counting   =     84555.29314930   -91989.36216732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.62373195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97191149 eV

  energy without entropy =    -1008.97191149  energy(sigma->0) =    -1008.97191149


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




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


    POTLOK:  cpu time      0.4888: real time      0.4900
    SETDIJ:  cpu time      1.7722: real time      1.7764
    TRIAL :  cpu time      1.9403: real time      1.9452
    CORREC:  cpu time      3.2200: real time      3.2279
    CHARGE:  cpu time      0.1851: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time      7.6073: real time      7.6262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8536066E-04  (-0.6954757E-04)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3350110 magnetization       0.0566307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65846.43928276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54874185
  PAW double counting   =     84555.00046829   -91988.87052970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.33237003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97199685 eV

  energy without entropy =    -1008.97199685  energy(sigma->0) =    -1008.97199685


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




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


    POTLOK:  cpu time      0.4978: real time      0.4989
    SETDIJ:  cpu time      1.7998: real time      1.8041
    TRIAL :  cpu time      1.9622: real time      1.9671
    CORREC:  cpu time      3.2344: real time      3.2423
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.6710: real time      7.6901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6355738E-04  (-0.1465540E-04)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3337704 magnetization       0.0568092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65845.35899345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47608256
  PAW double counting   =     84557.14231382   -91991.18954660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.16289222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97206041 eV

  energy without entropy =    -1008.97206041  energy(sigma->0) =    -1008.97206041


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




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


    POTLOK:  cpu time      0.4866: real time      0.4878
    SETDIJ:  cpu time      1.8836: real time      1.8880
    TRIAL :  cpu time      1.9290: real time      1.9338
    CORREC:  cpu time      3.2416: real time      3.2496
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.6973: real time      7.7160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2022527E-05  (-0.1603122E-04)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3308728 magnetization       0.0570306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65845.13868889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45961597
  PAW double counting   =     84557.83720259   -91991.90247057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.34869701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97206243 eV

  energy without entropy =    -1008.97206243  energy(sigma->0) =    -1008.97206243


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




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


    POTLOK:  cpu time      0.4839: real time      0.4850
    SETDIJ:  cpu time      1.7924: real time      1.7967
    TRIAL :  cpu time      1.8801: real time      1.8848
    CORREC:  cpu time      3.2357: real time      3.2436
    EDDIAG:  cpu time      0.4973: real time      0.4985
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      8.0449: real time      8.0648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7064664E-06  (-0.7960106E-05)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3315855 magnetization       0.0568271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.31822389
  Ewald energy   TEWEN  =     -3609.47409001
  -Hartree energ DENC   =    -65844.70818956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43212962
  PAW double counting   =     84558.63374108   -91992.63778302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.81293674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97206313 eV

  energy without entropy =    -1008.97206313  energy(sigma->0) =    -1008.97206313


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


  average scaling for gradient   0.7275


 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 -86.1083       2 -53.9173       3 -54.1877       4 -54.2173       5 -53.7701
       6 -51.7264       7 -51.9344       8 -52.4410       9 -51.6626      10-105.9957
      11-105.8985      12-105.5069      13-105.8869      14-105.4001      15-106.0215
      16-104.7406      17-106.0123      18-105.3414      19-105.6621      20-105.8118
      21-105.3266      22-104.7887      23-105.6266      24 -84.9020      25 -85.5218
      26 -85.1923      27 -86.0282      28 -85.4200      29 -85.2374      30 -85.0282
      31 -85.2641      32 -86.1335      33 -85.5077      34 -84.9032      35 -85.2031
      36 -85.0743      37 -85.4179      38-125.2984      39-125.5167      40-126.2088
      41-123.5351      42-125.4816      43-126.8050      44-125.2929      45-125.5726
      46-125.2959      47-125.4929      48-125.3854      49-123.9406      50-124.3061
      51-126.8639      52-123.4732      53-125.5614      54-125.2513      55-126.2177
      56-125.0537      57-125.5736      58-125.3430      59-123.4207      60-125.4845
      61-126.7337      62-124.1511      63-126.2325      64-125.3364      65-123.4550
      66-126.2676      67-123.8147      68-125.4181      69-125.3582      70-126.7841
      71-125.3928      72-125.0468      73-125.5991      74-125.0496      75-125.5743
      76-125.3107      77-125.0508      78-126.0748      79-125.8692      80-125.0781
      81-125.6625      82-125.6506      83-125.3048      84-125.0635      85-125.5156
      86-125.0987      87-125.2964      88-125.0728      89-125.2951      90-125.2769
      91-125.0698      92-125.2950      93-126.6188      94-125.1614      95-124.8794
      96-125.8844      97-125.4646      98-125.3201      99-123.6682     100-126.1870
     101-123.6762     102-126.3167     103-123.7537     104-125.3494     105-125.3022
     106-126.5992     107-125.9611     108-125.4157     109-125.1611
 
 
 
 E-fermi :   1.7344     XC(G=0):  -6.4999     alpha+bet : -5.9183

 Fermi energy:         1.7343533588

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1641      1.00000
      2    -140.1336      1.00000
      3    -139.8635      1.00000
      4    -139.7147      1.00000
      5    -138.3775      1.00000
      6    -137.8696      1.00000
      7    -137.6603      1.00000
      8    -137.5987      1.00000
      9    -113.5007      1.00000
     10    -106.8462      1.00000
     11    -106.8390      1.00000
     12    -106.8198      1.00000
     13    -106.7215      1.00000
     14    -106.7112      1.00000
     15    -106.6357      1.00000
     16    -106.4856      1.00000
     17    -106.4507      1.00000
     18    -106.3307      1.00000
     19    -106.2227      1.00000
     20    -106.1654      1.00000
     21    -106.1494      1.00000
     22    -105.6119      1.00000
     23    -105.5635      1.00000
     24     -94.4164      1.00000
     25     -94.3962      1.00000
     26     -94.3833      1.00000
     27     -94.3697      1.00000
     28     -94.3337      1.00000
     29     -94.3019      1.00000
     30     -94.1050      1.00000
     31     -94.0934      1.00000
     32     -94.0477      1.00000
     33     -93.9530      1.00000
     34     -93.9426      1.00000
     35     -93.8979      1.00000
     36     -92.6176      1.00000
     37     -92.5930      1.00000
     38     -92.5702      1.00000
     39     -92.1193      1.00000
     40     -92.0731      1.00000
     41     -92.0611      1.00000
     42     -91.9211      1.00000
     43     -91.8585      1.00000
     44     -91.8562      1.00000
     45     -91.8481      1.00000
     46     -91.7954      1.00000
     47     -91.7851      1.00000
     48     -69.4706      1.00000
     49     -69.4100      1.00000
     50     -69.3408      1.00000
     51     -66.5867      1.00000
     52     -66.5863      1.00000
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     55     -66.5650      1.00000
     56     -66.5584      1.00000
     57     -66.5472      1.00000
     58     -66.5468      1.00000
     59     -66.5412      1.00000
     60     -66.4618      1.00000
     61     -66.4557      1.00000
     62     -66.4549      1.00000
     63     -66.4425      1.00000
     64     -66.4350      1.00000
     65     -66.4223      1.00000
     66     -66.3910      1.00000
     67     -66.3639      1.00000
     68     -66.3382      1.00000
     69     -66.2403      1.00000
     70     -66.2171      1.00000
     71     -66.2040      1.00000
     72     -66.1918      1.00000
     73     -66.1848      1.00000
     74     -66.1420      1.00000
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     78     -65.9791      1.00000
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     83     -65.8995      1.00000
     84     -65.8840      1.00000
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     87     -65.3829      1.00000
     88     -65.3394      1.00000
     89     -65.3324      1.00000
     90     -65.2988      1.00000
     91     -65.2926      1.00000
     92     -65.2505      1.00000
     93     -25.6561      1.00000
     94     -25.3354      1.00000
     95     -24.9568      1.00000
     96     -24.9503      1.00000
     97     -24.9258      1.00000
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     99     -24.6667      1.00000
    100     -24.6369      1.00000
    101     -24.5201      1.00000
    102     -24.4920      1.00000
    103     -24.3329      1.00000
    104     -24.2988      1.00000
    105     -24.1789      1.00000
    106     -24.1572      1.00000
    107     -23.8950      1.00000
    108     -23.3347      1.00000
    109     -23.2868      1.00000
    110     -23.1577      1.00000
    111     -23.1155      1.00000
    112     -22.9397      1.00000
    113     -22.8658      1.00000
    114     -22.8309      1.00000
    115     -22.7148      1.00000
    116     -22.6014      1.00000
    117     -22.5697      1.00000
    118     -22.5420      1.00000
    119     -22.4767      1.00000
    120     -22.4329      1.00000
    121     -22.3744      1.00000
    122     -22.3299      1.00000
    123     -22.2874      1.00000
    124     -22.2449      1.00000
    125     -22.2366      1.00000
    126     -22.2232      1.00000
    127     -22.1930      1.00000
    128     -22.1665      1.00000
    129     -22.1348      1.00000
    130     -22.1058      1.00000
    131     -22.0149      1.00000
    132     -21.9898      1.00000
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    134     -21.9661      1.00000
    135     -21.9590      1.00000
    136     -21.9547      1.00000
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    138     -21.9349      1.00000
    139     -21.9051      1.00000
    140     -21.8995      1.00000
    141     -21.8733      1.00000
    142     -21.8552      1.00000
    143     -21.8386      1.00000
    144     -21.7974      1.00000
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    148     -21.7374      1.00000
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    150     -21.6834      1.00000
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    176     -11.7889      1.00000
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    180     -10.8035      1.00000
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    184     -10.4599      1.00000
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    187     -10.1941      1.00000
    188     -10.1334      1.00000
    189     -10.0157      1.00000
    190      -9.9811      1.00000
    191      -9.9323      1.00000
    192      -9.8555      1.00000
    193      -9.7574      1.00000
    194      -9.7324      1.00000
    195      -9.6960      1.00000
    196      -9.5481      1.00000
    197      -9.5191      1.00000
    198      -9.4977      1.00000
    199      -9.3927      1.00000
    200      -9.3395      1.00000
    201      -9.2947      1.00000
    202      -9.2447      1.00000
    203      -9.1493      1.00000
    204      -9.1343      1.00000
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    206      -9.0194      1.00000
    207      -8.9834      1.00000
    208      -8.9091      1.00000
    209      -8.8913      1.00000
    210      -8.8652      1.00000
    211      -8.8401      1.00000
    212      -8.8280      1.00000
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    214      -8.7721      1.00000
    215      -8.7113      1.00000
    216      -8.6398      1.00000
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    225      -7.9756      1.00000
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    229      -7.3976      1.00000
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    487       8.4403      0.00000
    488       8.4496      0.00000
    489       8.4596      0.00000
    490       8.5194      0.00000
    491       8.5806      0.00000
    492       8.5909      0.00000
    493       8.6125      0.00000
    494       8.6533      0.00000
    495       8.6898      0.00000
    496       8.7454      0.00000
    497       8.7531      0.00000
    498       8.7720      0.00000
    499       8.7950      0.00000
    500       8.8253      0.00000
    501       8.8415      0.00000
    502       8.8851      0.00000
    503       8.9097      0.00000
    504       8.9285      0.00000
    505       8.9466      0.00000
    506       8.9663      0.00000
    507       8.9792      0.00000
    508       9.0184      0.00000
    509       9.0616      0.00000
    510       9.1291      0.00000
    511       9.1661      0.00000
    512       9.1952      0.00000
    513       9.2365      0.00000
    514       9.2627      0.00000
    515       9.2901      0.00000
    516       9.3099      0.00000
    517       9.3167      0.00000
    518       9.3859      0.00000
    519       9.3920      0.00000
    520       9.4683      0.00000
 Fermi energy:         1.7343533588

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1640      1.00000
      2    -140.1336      1.00000
      3    -139.8633      1.00000
      4    -139.7148      1.00000
      5    -138.3774      1.00000
      6    -137.8696      1.00000
      7    -137.6603      1.00000
      8    -137.5987      1.00000
      9    -113.3611      1.00000
     10    -106.8462      1.00000
     11    -106.8386      1.00000
     12    -106.8198      1.00000
     13    -106.7215      1.00000
     14    -106.7112      1.00000
     15    -106.6357      1.00000
     16    -106.4856      1.00000
     17    -106.4507      1.00000
     18    -106.3307      1.00000
     19    -106.2227      1.00000
     20    -106.1654      1.00000
     21    -106.1494      1.00000
     22    -105.6119      1.00000
     23    -105.5635      1.00000
     24     -94.4164      1.00000
     25     -94.3962      1.00000
     26     -94.3833      1.00000
     27     -94.3697      1.00000
     28     -94.3337      1.00000
     29     -94.3019      1.00000
     30     -94.1051      1.00000
     31     -94.0936      1.00000
     32     -94.0477      1.00000
     33     -93.9530      1.00000
     34     -93.9425      1.00000
     35     -93.8978      1.00000
     36     -92.6171      1.00000
     37     -92.5929      1.00000
     38     -92.5700      1.00000
     39     -92.1193      1.00000
     40     -92.0730      1.00000
     41     -92.0611      1.00000
     42     -91.9211      1.00000
     43     -91.8585      1.00000
     44     -91.8562      1.00000
     45     -91.8481      1.00000
     46     -91.7954      1.00000
     47     -91.7851      1.00000
     48     -69.2959      1.00000
     49     -69.2621      1.00000
     50     -69.2101      1.00000
     51     -66.5867      1.00000
     52     -66.5858      1.00000
     53     -66.5737      1.00000
     54     -66.5678      1.00000
     55     -66.5650      1.00000
     56     -66.5584      1.00000
     57     -66.5468      1.00000
     58     -66.5464      1.00000
     59     -66.5412      1.00000
     60     -66.4618      1.00000
     61     -66.4556      1.00000
     62     -66.4549      1.00000
     63     -66.4425      1.00000
     64     -66.4350      1.00000
     65     -66.4223      1.00000
     66     -66.3909      1.00000
     67     -66.3638      1.00000
     68     -66.3381      1.00000
     69     -66.2403      1.00000
     70     -66.2171      1.00000
     71     -66.2040      1.00000
     72     -66.1918      1.00000
     73     -66.1848      1.00000
     74     -66.1420      1.00000
     75     -66.0858      1.00000
     76     -66.0664      1.00000
     77     -66.0264      1.00000
     78     -65.9791      1.00000
     79     -65.9618      1.00000
     80     -65.9222      1.00000
     81     -65.9145      1.00000
     82     -65.9055      1.00000
     83     -65.8995      1.00000
     84     -65.8840      1.00000
     85     -65.8599      1.00000
     86     -65.8449      1.00000
     87     -65.3829      1.00000
     88     -65.3393      1.00000
     89     -65.3323      1.00000
     90     -65.2988      1.00000
     91     -65.2926      1.00000
     92     -65.2505      1.00000
     93     -25.6557      1.00000
     94     -25.3351      1.00000
     95     -24.9564      1.00000
     96     -24.9496      1.00000
     97     -24.9255      1.00000
     98     -24.8643      1.00000
     99     -24.6644      1.00000
    100     -24.6352      1.00000
    101     -24.5190      1.00000
    102     -24.4902      1.00000
    103     -24.3328      1.00000
    104     -24.2988      1.00000
    105     -24.1789      1.00000
    106     -24.1572      1.00000
    107     -23.8949      1.00000
    108     -23.3341      1.00000
    109     -23.2867      1.00000
    110     -23.1555      1.00000
    111     -23.1145      1.00000
    112     -22.9389      1.00000
    113     -22.8657      1.00000
    114     -22.8307      1.00000
    115     -22.7137      1.00000
    116     -22.5995      1.00000
    117     -22.5680      1.00000
    118     -22.5412      1.00000
    119     -22.4744      1.00000
    120     -22.4308      1.00000
    121     -22.3741      1.00000
    122     -22.3298      1.00000
    123     -22.2744      1.00000
    124     -22.2429      1.00000
    125     -22.2352      1.00000
    126     -22.2226      1.00000
    127     -22.1928      1.00000
    128     -22.1663      1.00000
    129     -22.1346      1.00000
    130     -22.0990      1.00000
    131     -22.0138      1.00000
    132     -21.9892      1.00000
    133     -21.9703      1.00000
    134     -21.9652      1.00000
    135     -21.9589      1.00000
    136     -21.9498      1.00000
    137     -21.9404      1.00000
    138     -21.9347      1.00000
    139     -21.9026      1.00000
    140     -21.8993      1.00000
    141     -21.8731      1.00000
    142     -21.8548      1.00000
    143     -21.8385      1.00000
    144     -21.7972      1.00000
    145     -21.7931      1.00000
    146     -21.7627      1.00000
    147     -21.7399      1.00000
    148     -21.7374      1.00000
    149     -21.7113      1.00000
    150     -21.6834      1.00000
    151     -21.6625      1.00000
    152     -21.6361      1.00000
    153     -21.2653      1.00000
    154     -20.7343      1.00000
    155     -20.6403      1.00000
    156     -20.5355      1.00000
    157     -20.4241      1.00000
    158     -20.3765      1.00000
    159     -20.0344      1.00000
    160     -19.9641      1.00000
    161     -19.7972      1.00000
    162     -19.7439      1.00000
    163     -19.6926      1.00000
    164     -19.5271      1.00000
    165     -14.0815      1.00000
    166     -13.2737      1.00000
    167     -13.2260      1.00000
    168     -13.1317      1.00000
    169     -12.9950      1.00000
    170     -12.5809      1.00000
    171     -12.1704      1.00000
    172     -12.1143      1.00000
    173     -12.0668      1.00000
    174     -12.0097      1.00000
    175     -11.7959      1.00000
    176     -11.7884      1.00000
    177     -11.7508      1.00000
    178     -11.4999      1.00000
    179     -11.3851      1.00000
    180     -10.8027      1.00000
    181     -10.7895      1.00000
    182     -10.7698      1.00000
    183     -10.6852      1.00000
    184     -10.4581      1.00000
    185     -10.2846      1.00000
    186     -10.2353      1.00000
    187     -10.1929      1.00000
    188     -10.1327      1.00000
    189     -10.0148      1.00000
    190      -9.9803      1.00000
    191      -9.9301      1.00000
    192      -9.8544      1.00000
    193      -9.7568      1.00000
    194      -9.7316      1.00000
    195      -9.6944      1.00000
    196      -9.5474      1.00000
    197      -9.5181      1.00000
    198      -9.4971      1.00000
    199      -9.3918      1.00000
    200      -9.3392      1.00000
    201      -9.2936      1.00000
    202      -9.2432      1.00000
    203      -9.1476      1.00000
    204      -9.1336      1.00000
    205      -9.0710      1.00000
    206      -9.0183      1.00000
    207      -8.9830      1.00000
    208      -8.9079      1.00000
    209      -8.8908      1.00000
    210      -8.8648      1.00000
    211      -8.8380      1.00000
    212      -8.8275      1.00000
    213      -8.8046      1.00000
    214      -8.7718      1.00000
    215      -8.7111      1.00000
    216      -8.6393      1.00000
    217      -8.5695      1.00000
    218      -8.5296      1.00000
    219      -8.4949      1.00000
    220      -8.4451      1.00000
    221      -8.4239      1.00000
    222      -8.4020      1.00000
    223      -8.2717      1.00000
    224      -8.2183      1.00000
    225      -7.9537      1.00000
    226      -7.9316      1.00000
    227      -7.6093      1.00000
    228      -7.5918      1.00000
    229      -7.3957      1.00000
    230      -7.3670      1.00000
    231      -7.3470      1.00000
    232      -7.3088      1.00000
    233      -7.1560      1.00000
    234      -7.1280      1.00000
    235      -7.0833      1.00000
    236      -7.0295      1.00000
    237      -6.9957      1.00000
    238      -6.9453      1.00000
    239      -6.8301      1.00000
    240      -6.7925      1.00000
    241      -6.7330      1.00000
    242      -6.7003      1.00000
    243      -6.6379      1.00000
    244      -6.6294      1.00000
    245      -6.6043      1.00000
    246      -6.5575      1.00000
    247      -6.5422      1.00000
    248      -6.5139      1.00000
    249      -6.5121      1.00000
    250      -6.4760      1.00000
    251      -6.4724      1.00000
    252      -6.4445      1.00000
    253      -6.4056      1.00000
    254      -6.3820      1.00000
    255      -6.3661      1.00000
    256      -6.3583      1.00000
    257      -6.3391      1.00000
    258      -6.2999      1.00000
    259      -6.2809      1.00000
    260      -6.2609      1.00000
    261      -6.2366      1.00000
    262      -6.1514      1.00000
    263      -6.1216      1.00000
    264      -6.0843      1.00000
    265      -6.0761      1.00000
    266      -5.9525      1.00000
    267      -5.9243      1.00000
    268      -5.8705      1.00000
    269      -5.8500      1.00000
    270      -5.8380      1.00000
    271      -5.8291      1.00000
    272      -5.8086      1.00000
    273      -5.7917      1.00000
    274      -5.7733      1.00000
    275      -5.7339      1.00000
    276      -5.7033      1.00000
    277      -5.6796      1.00000
    278      -5.5656      1.00000
    279      -5.5027      1.00000
    280      -5.4811      1.00000
    281      -5.4543      1.00000
    282      -5.4310      1.00000
    283      -5.4284      1.00000
    284      -5.3926      1.00000
    285      -5.3772      1.00000
    286      -5.3460      1.00000
    287      -5.3411      1.00000
    288      -5.3298      1.00000
    289      -5.3124      1.00000
    290      -5.2874      1.00000
    291      -5.2654      1.00000
    292      -5.2406      1.00000
    293      -5.2298      1.00000
    294      -5.1848      1.00000
    295      -5.1521      1.00000
    296      -5.1457      1.00000
    297      -5.1217      1.00000
    298      -5.1125      1.00000
    299      -5.1007      1.00000
    300      -5.0916      1.00000
    301      -5.0844      1.00000
    302      -5.0713      1.00000
    303      -5.0509      1.00000
    304      -5.0255      1.00000
    305      -5.0133      1.00000
    306      -4.9903      1.00000
    307      -4.9544      1.00000
    308      -4.9378      1.00000
    309      -4.9182      1.00000
    310      -4.8545      1.00000
    311      -4.8444      1.00000
    312      -4.7779      1.00000
    313      -4.7616      1.00000
    314      -4.6909      1.00000
    315      -4.6347      1.00000
    316      -4.6331      1.00000
    317      -4.6137      1.00000
    318      -4.5731      1.00000
    319      -4.5156      1.00000
    320      -4.4879      1.00000
    321      -4.4811      1.00000
    322      -4.4454      1.00000
    323      -4.3783      1.00000
    324      -4.3443      1.00000
    325      -4.3337      1.00000
    326      -4.2901      1.00000
    327      -4.2759      1.00000
    328      -4.2594      1.00000
    329      -4.2096      1.00000
    330      -4.1940      1.00000
    331      -4.1646      1.00000
    332      -4.1509      1.00000
    333      -4.1121      1.00000
    334      -4.0900      1.00000
    335      -4.0697      1.00000
    336      -4.0355      1.00000
    337      -4.0279      1.00000
    338      -4.0166      1.00000
    339      -4.0104      1.00000
    340      -3.9852      1.00000
    341      -3.9746      1.00000
    342      -3.9285      1.00000
    343      -3.9153      1.00000
    344      -3.8931      1.00000
    345      -3.8671      1.00000
    346      -3.8506      1.00000
    347      -3.8293      1.00000
    348      -3.8202      1.00000
    349      -3.7951      1.00000
    350      -3.7914      1.00000
    351      -3.7723      1.00000
    352      -3.7306      1.00000
    353      -3.6885      1.00000
    354      -3.6439      1.00000
    355      -3.6098      1.00000
    356      -3.5944      1.00000
    357      -3.5507      1.00000
    358      -3.5264      1.00000
    359      -3.5000      1.00000
    360      -3.4885      1.00000
    361      -3.4400      1.00000
    362      -3.4300      1.00000
    363      -3.3854      1.00000
    364      -3.3578      1.00000
    365      -3.3382      1.00000
    366      -3.3169      1.00000
    367      -3.2960      1.00000
    368      -3.2439      1.00000
    369      -3.2254      1.00000
    370      -3.1739      1.00000
    371      -3.0250      1.00000
    372      -2.9163      1.00000
    373      -2.8662      1.00000
    374      -2.7572      1.00000
    375      -2.6458      1.00000
    376      -2.6038      1.00000
    377      -2.5901      1.00000
    378      -2.5077      1.00000
    379      -2.1938      1.00000
    380      -2.1106      1.00000
    381       0.1148      1.00000
    382       0.1616      1.00000
    383       0.1744      1.00000
    384       0.2372      1.00000
    385       0.4334      1.00000
    386       2.5714      0.00000
    387       3.4490      0.00000
    388       4.0778      0.00000
    389       4.1647      0.00000
    390       4.5692      0.00000
    391       4.6644      0.00000
    392       4.7285      0.00000
    393       4.7761      0.00000
    394       4.9051      0.00000
    395       5.1169      0.00000
    396       5.1927      0.00000
    397       5.2793      0.00000
    398       5.3032      0.00000
    399       5.3682      0.00000
    400       5.3954      0.00000
    401       5.5011      0.00000
    402       5.5069      0.00000
    403       5.5892      0.00000
    404       5.6044      0.00000
    405       5.6547      0.00000
    406       5.7458      0.00000
    407       5.9406      0.00000
    408       6.0357      0.00000
    409       6.0971      0.00000
    410       6.1553      0.00000
    411       6.1952      0.00000
    412       6.2594      0.00000
    413       6.2938      0.00000
    414       6.3142      0.00000
    415       6.3731      0.00000
    416       6.4202      0.00000
    417       6.4959      0.00000
    418       6.5039      0.00000
    419       6.5359      0.00000
    420       6.5736      0.00000
    421       6.6053      0.00000
    422       6.6442      0.00000
    423       6.6904      0.00000
    424       6.7382      0.00000
    425       6.7619      0.00000
    426       6.8089      0.00000
    427       6.8135      0.00000
    428       6.8364      0.00000
    429       6.8647      0.00000
    430       6.8953      0.00000
    431       6.9139      0.00000
    432       6.9229      0.00000
    433       6.9432      0.00000
    434       6.9533      0.00000
    435       6.9980      0.00000
    436       7.0132      0.00000
    437       7.0451      0.00000
    438       7.0638      0.00000
    439       7.0993      0.00000
    440       7.1243      0.00000
    441       7.1407      0.00000
    442       7.1856      0.00000
    443       7.1938      0.00000
    444       7.2253      0.00000
    445       7.2730      0.00000
    446       7.3124      0.00000
    447       7.3182      0.00000
    448       7.3400      0.00000
    449       7.3658      0.00000
    450       7.4171      0.00000
    451       7.4379      0.00000
    452       7.4539      0.00000
    453       7.4918      0.00000
    454       7.5172      0.00000
    455       7.5418      0.00000
    456       7.5706      0.00000
    457       7.5991      0.00000
    458       7.6397      0.00000
    459       7.6450      0.00000
    460       7.6617      0.00000
    461       7.6891      0.00000
    462       7.7343      0.00000
    463       7.7592      0.00000
    464       7.7663      0.00000
    465       7.7997      0.00000
    466       7.8194      0.00000
    467       7.8505      0.00000
    468       7.8638      0.00000
    469       7.8800      0.00000
    470       7.9501      0.00000
    471       7.9588      0.00000
    472       7.9867      0.00000
    473       8.0361      0.00000
    474       8.0434      0.00000
    475       8.0860      0.00000
    476       8.1122      0.00000
    477       8.1192      0.00000
    478       8.1623      0.00000
    479       8.1760      0.00000
    480       8.2490      0.00000
    481       8.2655      0.00000
    482       8.2794      0.00000
    483       8.2812      0.00000
    484       8.3129      0.00000
    485       8.3628      0.00000
    486       8.3874      0.00000
    487       8.4462      0.00000
    488       8.4595      0.00000
    489       8.4802      0.00000
    490       8.5334      0.00000
    491       8.5868      0.00000
    492       8.6069      0.00000
    493       8.6169      0.00000
    494       8.6584      0.00000
    495       8.6957      0.00000
    496       8.7497      0.00000
    497       8.7592      0.00000
    498       8.7776      0.00000
    499       8.7980      0.00000
    500       8.8357      0.00000
    501       8.8462      0.00000
    502       8.8905      0.00000
    503       8.9148      0.00000
    504       8.9371      0.00000
    505       8.9495      0.00000
    506       8.9757      0.00000
    507       8.9948      0.00000
    508       9.0230      0.00000
    509       9.0675      0.00000
    510       9.1339      0.00000
    511       9.1743      0.00000
    512       9.2091      0.00000
    513       9.2438      0.00000
    514       9.2734      0.00000
    515       9.2964      0.00000
    516       9.3161      0.00000
    517       9.3249      0.00000
    518       9.4006      0.00000
    519       9.4127      0.00000
    520       9.4796      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.944  15.966 -16.246  -0.008   0.010   0.009  -0.008   0.009
 15.966   3.731  -6.565   0.009  -0.001  -0.005   0.010  -0.000
-16.246  -6.565  15.481  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.904  -0.003   0.004 -63.567  -0.002
  0.010  -0.001   0.002  -0.003 -72.957  -0.009  -0.002 -63.613
  0.009  -0.005   0.006   0.004  -0.009 -72.914   0.003  -0.008
 -0.008   0.010  -0.004 -63.567  -0.002   0.003 -55.479  -0.002
  0.009  -0.000   0.002  -0.002 -63.613  -0.008  -0.002 -55.519
  0.008  -0.005   0.005   0.003  -0.008 -63.576   0.002  -0.006
 -0.040  -0.017   0.055   8.767  -0.001   0.003   5.162  -0.001
 -0.001  -0.004   0.012  -0.001   8.752  -0.006  -0.001   5.161
  0.016   0.006  -0.008   0.003  -0.006   8.771   0.010  -0.005
  0.001  -0.003  -0.038   0.009   0.001  -0.013   0.005   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.002  -0.005   0.001   0.010   0.006   0.001   0.009
 -0.007  -0.002  -0.019   0.016   0.000   0.007   0.011   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.013
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.005  -0.003  -0.001  -0.005
 -0.009  -0.005   0.040  -0.023  -0.000   0.001  -0.022  -0.000
  0.037   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.001  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.002   0.002   0.001  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002   0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.000   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.003   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.000   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.911  15.926 -16.243   0.012   0.011  -0.004   0.012   0.009
 15.926   3.753  -6.501  -0.002  -0.001   0.003  -0.003  -0.000
-16.243  -6.501  15.866   0.040   0.004  -0.022   0.023   0.004
  0.012  -0.002   0.040 -72.816  -0.002   0.016 -63.487  -0.001
  0.011  -0.001   0.004  -0.002 -72.834  -0.004  -0.001 -63.519
 -0.004   0.003  -0.022   0.016  -0.004 -72.812   0.004  -0.004
  0.012  -0.003   0.023 -63.487  -0.001   0.004 -55.404  -0.000
  0.009  -0.000   0.004  -0.001 -63.519  -0.004  -0.000 -55.444
 -0.004   0.003  -0.011   0.004  -0.004 -63.494  -0.004  -0.004
  0.021   0.003  -0.049   8.703  -0.008   0.101   5.096  -0.008
  0.002  -0.003   0.008  -0.008   8.859   0.003  -0.008   5.270
 -0.018  -0.006   0.039   0.101   0.003   8.810   0.110   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.003  -0.010  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.006
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.033   0.005  -0.000   0.015   0.007  -0.000
 -0.087   0.027   0.117   0.011   0.001   0.000   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.041   0.014   0.061   0.002   0.001  -0.006   0.002   0.001
  0.155   0.065  -0.032  -0.031  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.043  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.036  -0.001  -0.013  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.012   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.001   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.000   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.061  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.001  -0.000  -0.000  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.005   1.153  -0.001   0.112   0.032   0.017  -0.119  -0.034  -0.019   0.005   0.001  -0.001   0.238  -0.014   0.164   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.677   0.018  -0.375  -0.738  -0.019   0.400   0.020   0.000  -0.010  -0.080   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.018   2.032  -0.008  -0.019  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.065
 -0.000   0.017   0.002  -0.375  -0.008   2.261   0.400   0.008  -0.295  -0.010  -0.000   0.009   0.071  -0.004   0.038   0.019
 -0.001  -0.119   0.003  -0.738  -0.019   0.400   0.807   0.020  -0.427  -0.021  -0.001   0.011   0.087  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.019  -0.050   0.008   0.020   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.071
  0.001  -0.019  -0.002   0.400   0.008  -0.295  -0.427  -0.009   0.335   0.011   0.000  -0.009  -0.077   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.238  -0.000  -0.080   0.005   0.071   0.087  -0.006  -0.077  -0.003   0.000   0.002   1.936   0.007  -0.048  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.164  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.042  -0.002   0.001   0.001  -0.048   0.006   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.065   0.019   0.001  -0.071  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.136  -0.000  -0.038   0.009   0.059   0.041  -0.009  -0.064  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
  0.000   0.001  -0.000   0.001   0.004  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.003  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.005  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.425   0.015  -0.207  -0.463  -0.016   0.225   0.013   0.000  -0.006  -0.216   0.016  -0.145  -0.015
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.425  -0.001   0.245   0.011  -0.114  -0.274  -0.012   0.130   0.007   0.000  -0.003  -0.114   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.207   0.000  -0.114  -0.005   0.066   0.130   0.006  -0.072  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.274  -0.012   0.130   0.306   0.014  -0.149  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.130   0.006  -0.072  -0.149  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.114  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.145   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.015   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0049: real time      0.0049
    FORNL :  cpu time      0.2629: real time      0.2635
    STRESS:  cpu time      2.8375: real time      2.8442
    FORCOR:  cpu time      0.4516: real time      0.4527
    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   963.31822   963.31822   963.31822
  Ewald    -952.84177  -739.60087 -1917.36725   898.74335   375.54124   437.92307
  Hartree 22223.97073 22340.70427 21280.04596   891.14742   355.64625   379.52608
  E(xc)   -4580.87059 -4580.96575 -4580.26879     0.29581    -0.18574     0.26678
  Local  -36628.21153-36953.31487-34724.99257 -1798.81279  -726.56084  -815.89531
  n-local   426.18042   429.26442   418.06294    -1.61657     9.27232     2.36656
  augment  3760.86108  3759.06210  3762.22875     2.47881    -0.63832     0.36807
  Kinetic 14787.86577 14781.82519 14799.17519     7.81109   -13.09638    -4.55735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.27233     0.29271     0.20246     0.04713    -0.02146    -0.00210
  in kB       0.18362     0.19736     0.13651     0.03178    -0.01447    -0.00142
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.20
      direct lattice vectors                 reciprocal lattice vectors
    13.717129259  0.082616651  0.028407521     0.072650018  0.041878488 -0.000336264
    -6.792299516 11.783373936  0.027368225    -0.000508683  0.084572889 -0.000332846
     0.034454172  0.057866049 14.650528482    -0.000139919 -0.000239191  0.068258197

  length of vectors
    13.717407467 13.600881702 14.650683273     0.083856699  0.084575074  0.068258760


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.788E+03 -.515E+03   0.115E+04 -.794E+03 0.514E+03   -.172E+01 0.660E+01 0.831E+00
   -.466E+02 0.198E+03 -.285E+03   0.485E+02 -.193E+03 0.286E+03   -.191E+01 -.501E+01 -.147E+01
   -.258E+03 0.181E+03 -.996E+02   0.263E+03 -.172E+03 0.102E+03   -.514E+01 -.842E+01 -.217E+01
   0.251E+03 -.155E+03 0.157E+03   -.257E+03 0.146E+03 -.159E+03   0.533E+01 0.825E+01 0.205E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.356E+01 0.522E+01 -.919E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.310E+01 0.750E+01 -.169E+01
   0.300E+03 -.951E+02 0.280E+03   -.303E+03 0.889E+02 -.278E+03   0.325E+01 0.615E+01 -.239E+01
   -.115E+03 -.114E+03 -.423E+03   0.117E+03 0.120E+03 0.424E+03   -.175E+01 -.611E+01 -.645E+00
   -.277E+03 0.159E+03 -.174E+03   0.280E+03 -.152E+03 0.173E+03   -.301E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.812E+02   0.189E+03 0.115E+03 -.804E+02   0.455E+00 0.170E+01 -.792E+00
   0.284E+03 -.427E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.278E-01 0.235E+00 -.432E+00
   -.615E+02 0.130E+03 0.664E+02   0.587E+02 -.132E+03 -.688E+02   0.281E+01 0.228E+01 0.246E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.385E+00 -.432E+00 0.709E+00
   0.705E+02 -.189E+03 -.151E+03   -.662E+02 0.193E+03 0.154E+03   -.426E+01 -.345E+01 -.313E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.879E+00 -.146E+01 0.113E+01
   -.518E+02 0.284E+03 0.185E+03   0.456E+02 -.282E+03 -.189E+03   0.621E+01 -.188E+01 0.349E+01
   -.512E+02 -.365E+03 0.393E+03   0.533E+02 0.361E+03 -.389E+03   -.215E+01 0.436E+01 -.395E+01
   -.254E+03 -.144E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.211E+01 0.609E+00 -.765E+01
   0.367E+01 0.356E+03 0.247E+03   -.545E+01 -.348E+03 -.249E+03   0.177E+01 -.858E+01 0.135E+01
   0.383E+01 -.361E+03 -.268E+03   -.248E+01 0.354E+03 0.268E+03   -.135E+01 0.681E+01 -.447E+00
   0.206E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.269E+01 -.582E+00 0.761E+01
   0.758E+01 -.308E+03 -.987E+02   -.121E+01 0.305E+03 0.102E+03   -.635E+01 0.288E+01 -.343E+01
   0.277E+03 0.236E+03 -.107E+03   -.281E+03 -.233E+03 0.988E+02   0.389E+01 -.270E+01 0.861E+01
   -.133E+02 -.104E+03 -.838E+02   0.135E+02 0.105E+03 0.841E+02   -.230E+00 -.472E+00 -.352E+00
   -.146E+02 -.122E+03 -.128E+03   0.147E+02 0.120E+03 0.132E+03   -.212E-01 0.162E+01 -.466E+01
   0.151E+03 0.393E+02 -.112E+03   -.154E+03 -.397E+02 0.110E+03   0.350E+01 0.384E+00 0.262E+01
   0.137E+03 0.491E+02 -.459E+02   -.139E+03 -.472E+02 0.420E+02   0.241E+01 -.201E+01 0.407E+01
   0.109E+03 -.111E+02 -.611E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.182E+01 0.259E+01
   -.156E+02 -.162E+03 -.958E+01   0.170E+02 0.160E+03 0.130E+02   -.139E+01 0.139E+01 -.356E+01
   -.969E+02 0.729E+02 -.825E+02   0.964E+02 -.725E+02 0.822E+02   0.523E+00 -.412E+00 0.292E+00
   0.793E+02 0.151E+03 0.140E+03   -.808E+02 -.150E+03 -.145E+03   0.154E+01 -.492E+00 0.468E+01
   -.128E+03 -.390E+02 0.782E+02   0.130E+03 0.379E+02 -.743E+02   -.217E+01 0.118E+01 -.408E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.292E+00 -.167E+01 0.457E+01
   0.321E+01 0.924E+02 0.558E+02   -.319E+01 -.930E+02 -.562E+02   -.225E-01 0.582E+00 0.401E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.358E+01 -.341E+00 -.264E+01
   0.986E+02 -.769E+02 0.618E+02   -.980E+02 0.766E+02 -.615E+02   -.727E+00 0.265E+00 -.296E+00
   -.923E+02 0.203E+02 0.398E+02   0.905E+02 -.222E+02 -.367E+02   0.185E+01 0.198E+01 -.319E+01
   -.163E+03 0.158E+02 -.226E+03   0.167E+03 -.409E+02 0.240E+03   -.399E+01 0.252E+02 -.145E+02
   -.134E+03 0.217E+01 -.297E+03   0.134E+03 -.309E+02 0.312E+03   -.725E+00 0.288E+02 -.153E+02
   0.211E+03 -.131E+03 -.357E+03   -.203E+03 0.143E+03 0.383E+03   -.774E+01 -.114E+02 -.262E+02
   -.244E+03 -.232E+02 0.254E+03   0.265E+03 0.244E+02 -.261E+03   -.211E+02 -.113E+01 0.756E+01
   0.261E+03 -.442E+02 0.306E+03   -.269E+03 0.730E+02 -.317E+03   0.855E+01 -.289E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.995E+01 -.153E+02 -.211E+02
   -.746E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.980E+01 0.997E+00
   0.454E+02 -.202E+03 -.264E+03   -.249E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.153E+03 -.196E+02 0.208E+03   -.155E+03 0.440E+02 -.223E+03   0.265E+01 -.246E+02 0.157E+02
   0.127E+03 -.270E+01 0.298E+03   -.128E+03 0.316E+02 -.314E+03   0.105E+01 -.291E+02 0.162E+02
   -.144E+03 0.275E+02 -.598E+02   0.149E+03 -.571E+02 0.649E+02   -.574E+01 0.297E+02 -.509E+01
   -.217E+03 0.205E+02 0.184E+03   0.237E+03 -.173E+02 -.185E+03   -.199E+02 -.322E+01 0.998E+00
   0.230E+03 -.770E+02 -.149E+03   -.249E+03 0.761E+02 0.146E+03   0.190E+02 0.850E+00 0.322E+01
   -.149E+03 0.145E+03 0.270E+03   0.139E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.250E+02 -.211E+03   -.235E+03 -.260E+02 0.218E+03   0.212E+02 0.974E+00 -.792E+01
   -.315E+02 0.209E+03 0.252E+03   0.105E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.131E+03   0.271E+02 -.102E+02 -.334E+00
   -.188E+03 0.145E+03 0.339E+03   0.181E+03 -.158E+03 -.365E+03   0.709E+01 0.130E+02 0.259E+02
   -.190E+03 -.278E+03 0.804E+02   0.182E+03 0.308E+03 -.725E+02   0.751E+01 -.297E+02 -.797E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.774E+01 -.332E+02 -.585E+01
   0.403E+03 -.556E+02 -.321E+02   -.430E+03 0.417E+02 0.456E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.819E+02 -.365E+03 0.237E+03   0.667E+02 0.392E+03 -.237E+03   0.152E+02 -.273E+02 0.278E-01
   0.389E+03 -.181E+03 0.245E+02   -.416E+03 0.181E+03 -.947E+01   0.272E+02 0.583E+00 -.151E+02
   -.179E+03 0.140E+03 -.243E+03   0.189E+03 -.149E+03 0.254E+03   -.999E+01 0.846E+01 -.111E+02
   0.409E+03 -.186E+03 0.773E+02   -.440E+03 0.181E+03 -.689E+02   0.320E+02 0.465E+01 -.842E+01
   -.644E+02 0.287E+03 0.314E+02   0.851E+02 -.292E+03 -.160E+02   -.208E+02 0.470E+01 -.154E+02
   0.190E+03 -.322E+03 0.172E+03   -.201E+03 0.334E+03 -.184E+03   0.119E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.889E+02   0.378E+03 -.243E+03 0.774E+02   -.315E+02 -.155E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.175E+03 0.252E+03 -.206E+03   0.685E+01 -.106E+02 0.141E+02
   0.659E+02 -.284E+03 -.574E+02   -.865E+02 0.288E+03 0.430E+02   0.207E+02 -.415E+01 0.145E+02
   -.410E+03 0.522E+02 0.115E+02   0.437E+03 -.379E+02 -.244E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.207E+02   0.412E+03 -.205E+03 -.377E+02   -.271E+02 0.387E-01 0.170E+02
   0.183E+03 0.341E+03 -.469E+02   -.167E+03 -.369E+03 0.466E+02   -.163E+02 0.276E+02 0.367E+00
   0.157E+03 0.283E+03 -.121E+03   -.150E+03 -.314E+03 0.115E+03   -.778E+01 0.313E+02 0.594E+01
   0.161E+03 0.307E+03 -.519E+02   -.152E+03 -.340E+03 0.473E+02   -.852E+01 0.326E+02 0.465E+01
   0.701E+02 -.141E+03 -.332E+03   -.483E+02 0.147E+03 0.355E+03   -.219E+02 -.620E+01 -.239E+02
   0.514E+02 -.222E+03 -.366E+03   -.284E+02 0.233E+03 0.387E+03   -.231E+02 -.108E+02 -.210E+02
   0.842E+02 0.102E+03 -.335E+03   -.949E+02 -.806E+02 0.353E+03   0.107E+02 -.215E+02 -.180E+02
   -.201E+02 0.278E+03 0.360E+03   -.339E+01 -.294E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.879E+02 0.106E+03 0.292E+03   0.669E+02 -.112E+03 -.317E+03   0.211E+02 0.600E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.108E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.879E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.889E+02 -.346E+03   -.122E+02 0.206E+02 0.187E+02
   -.363E+01 -.292E+03 -.245E+03   0.262E+02 0.306E+03 0.271E+03   -.226E+02 -.136E+02 -.260E+02
   -.511E+02 0.247E+03 0.349E+03   0.279E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.889E+02 0.400E+03   -.232E+03 0.861E+02 -.422E+03   0.119E+02 0.280E+01 0.217E+02
   -.658E+02 0.367E+02 -.493E+03   0.734E+02 -.348E+02 0.513E+03   -.758E+01 -.192E+01 -.207E+02
   0.209E+03 -.778E+02 0.345E+03   -.219E+03 0.760E+02 -.360E+03   0.105E+02 0.188E+01 0.151E+02
   0.188E+03 -.249E+02 0.280E+03   -.184E+03 0.454E+02 -.302E+03   -.381E+01 -.206E+02 0.225E+02
   -.184E+03 0.170E+02 -.300E+03   0.179E+03 -.367E+02 0.323E+03   0.445E+01 0.197E+02 -.227E+02
   -.235E+03 0.990E+02 -.377E+03   0.247E+03 -.964E+02 0.400E+03   -.120E+02 -.264E+01 -.223E+02
   0.135E+03 -.245E+03 -.981E+02   -.140E+03 0.258E+03 0.780E+02   0.439E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.211E+03   -.141E+03 0.303E+03 0.203E+03   0.565E+01 -.169E+02 0.751E+01
   0.147E+03 0.282E+03 -.710E+02   -.147E+03 -.298E+03 0.450E+02   0.493E-01 0.164E+02 0.261E+02
   -.305E+03 -.233E+03 0.598E+02   0.323E+03 0.233E+03 -.669E+02   -.177E+02 -.110E+00 0.721E+01
   0.171E+03 0.362E+03 0.155E+02   -.175E+03 -.388E+03 -.392E+02   0.437E+01 0.260E+02 0.237E+02
   0.978E+02 0.275E+03 -.507E+02   -.974E+02 -.298E+03 0.282E+02   -.459E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.404E+03 -.877E+02 0.838E+02   -.255E+02 0.822E+01 0.183E+02
   -.427E+03 0.507E+02 0.123E+03   0.444E+03 -.548E+02 -.130E+03   -.173E+02 0.412E+01 0.678E+01
   0.812E+02 -.374E+03 -.141E+03   -.790E+02 0.398E+03 0.133E+03   -.225E+01 -.241E+02 0.791E+01
   0.405E+03 -.592E+02 -.108E+03   -.423E+03 0.634E+02 0.115E+03   0.182E+02 -.422E+01 -.726E+01
   0.221E+02 0.340E+03 0.189E+03   -.224E+02 -.357E+03 -.181E+03   0.381E+00 0.172E+02 -.766E+01
   0.543E+03 -.614E+01 -.400E+02   -.568E+03 0.851E+01 0.469E+02   0.256E+02 -.237E+01 -.693E+01
   0.377E+03 -.703E+02 0.729E+02   -.402E+03 0.775E+02 -.544E+02   0.251E+02 -.729E+01 -.186E+02
   -.136E+03 0.231E+03 0.662E+02   0.138E+03 -.244E+03 -.458E+02   -.290E+01 0.124E+02 -.206E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.599E+01 0.157E+02 -.778E+01
   -.164E+03 -.370E+03 -.270E+01   0.168E+03 0.397E+03 0.263E+02   -.420E+01 -.273E+02 -.237E+02
   -.857E+02 -.281E+03 -.175E+01   0.855E+02 0.306E+03 0.246E+02   0.209E+00 -.242E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.789E-01 -.155E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.905E+01 0.225E+00 -.486E+01   0.108E-11 -.455E-12 0.313E-12   0.887E+01 -.862E-01 0.522E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86986      5.85299      9.74811         0.100562      0.020788      0.004905
      1.55225      5.21122     11.33427         0.005307     -0.014571     -0.002654
      8.40101      1.30931      6.44382         0.008442      0.000946      0.005652
     -1.48086     10.64218      8.25591         0.003588     -0.002262     -0.023716
      5.40345      6.71328      3.31630        -0.011924     -0.005623     -0.010396
     -3.00383      7.97508      8.14478        -0.013382     -0.003207      0.019415
      3.74601      4.05160      3.36478         0.033885     -0.029702      0.001851
      3.17732      7.83543     11.28130         0.008131      0.000524      0.005577
      9.91091      3.96971      6.58234        -0.005334      0.003148     -0.016383
     -3.63136     11.81744     13.14132         0.001324     -0.000731      0.009202
     -1.51129      2.73634     13.06366        -0.005963     -0.000020      0.000275
      5.39286      9.15893     13.17046         0.015929      0.010717      0.002059
      8.45942      9.18737      1.63141         0.003416     -0.004658     -0.003944
      1.57320      2.77058      1.45097        -0.003911     -0.013886     -0.003721
     10.59146      0.09764      1.55073         0.000444     -0.001999      0.005592
     -1.50791      5.24259      8.20001        -0.009830      0.009574     -0.013357
      3.12005      7.82487      8.21030        -0.001623      0.013155      0.008180
      9.97099      3.92279      3.41875        -0.009402      0.002206      0.003302
      5.29211      1.31850      3.41155        -0.005225     -0.027910     -0.010220
      1.66480     10.61449     11.25185        -0.003100      0.007093     -0.005730
     -3.02199      8.00065     11.29492        -0.010258      0.003982      0.001724
      8.41344      6.70032      6.51227         0.010721     -0.016862     -0.010466
      3.74508      4.08287      6.36870         0.018207      0.000170     -0.006828
     -1.49298      2.67697      1.61063        -0.003842      0.016717      0.013525
     -1.41496     10.69812     11.38220        -0.006578     -0.004625     -0.008824
     -1.46190      5.26690     11.40612        -0.008089      0.022464      0.001746
      5.34074      1.30713      6.49187         0.014833     -0.020142     -0.013813
      5.40030      9.13875      1.63270        -0.001758     -0.009220      0.002322
      5.38244      6.78065      6.37884        -0.015547      0.013557     -0.005998
     -3.68157     11.77175      1.54467         0.004748     -0.001528     -0.011265
      1.51117      5.18378      8.20918        -0.003546      0.017889     -0.007865
      1.58099     10.65011      8.19838        -0.005702      0.008409      0.003369
      8.37119      1.23428      3.31073        -0.010739      0.005801     -0.000532
      8.45736      9.23179     13.07778         0.004478     -0.001331     -0.008780
      8.41583      6.65016      3.29124        -0.000053     -0.005481     -0.017221
     10.63601      0.14705     13.13719        -0.005071     -0.006959      0.005913
      1.53939      2.76573     12.99164        -0.004183     -0.005379      0.003299
     11.76152      1.32190      1.92706         0.006558      0.007002      0.008813
     -1.88004      9.29459     11.69121         0.011771      0.010789      0.002116
      0.03257      5.43984     11.88270        -0.026875     -0.001683     -0.000915
     -1.81509      6.91154      7.96888        -0.000569      0.005196      0.010448
      1.84306      6.65541      7.97721        -0.014179     -0.026938      0.004504
      6.83399      1.56096      6.85728        -0.020369      0.002183      0.002595
      4.92643     10.85353     13.16163        -0.006808      0.023264      0.005205
      6.80054      9.47745      2.12596        -0.012071      0.006395     -0.005238
     -4.77024     10.57218     12.73712        -0.018043     -0.012910     -0.002977
      8.82388      2.63955      2.98763        -0.016737     -0.017204      0.000167
      4.99725      5.31396      6.46960        -0.002176     -0.002785      0.006898
      4.94673      2.97390      3.37988        -0.031756      0.055637      0.010925
      2.04037      8.96062     11.16277        -0.001010     -0.033733      0.001847
      0.09037     10.37015      7.84210         0.011302     -0.004633     -0.001202
      8.72753      5.03537      6.75906        -0.010660     -0.001589     -0.013736
      0.12974      2.42031     12.52684         0.016353      0.001560      0.001331
      2.03898      1.07450      1.48488        -0.005999     -0.005412     -0.003331
      6.92795      6.44804      2.79804         0.017834     -0.008730     -0.001287
     11.34638      3.75960      2.36892         0.026940     -0.017033     -0.023385
     -2.27346     11.74782     12.05447         0.010712      0.010310     -0.003857
     -2.07272      4.14703     12.23089         0.000110      0.013972     -0.007037
     11.14342      4.19730      7.55372         0.005319     -0.001219      0.008508
      4.32118      7.69924      6.96757         0.025998     -0.009060     -0.021952
      4.84181      0.25109      7.50884         0.000894      0.001029     -0.001213
      4.31990      8.17080     12.32295        -0.036129     -0.013858     -0.026999
      4.81258      8.00678      2.51975        -0.006500      0.009478     -0.008279
      4.25078      0.33026      2.45820        -0.001202      0.006373      0.005813
     -4.23905      7.74559      7.17045         0.015384      0.004692      0.007382
      2.12313      3.86316     12.05110        -0.007022      0.006534     -0.009146
      2.67396      3.78246      2.22379         0.011949      0.003754      0.005062
      2.70042     11.57323     12.23080         0.017884     -0.006147      0.012782
      9.01552      7.78507      2.47688         0.000195     -0.012095      0.006696
      2.07918     11.68084      7.16006         0.006351     -0.011334      0.003679
      2.55713      4.26075      7.62315        -0.014821      0.004452      0.013301
     -4.37837      8.11904     12.36870        -0.017149      0.006526      0.016339
      9.25434      0.18689      2.66079        -0.002543     -0.005403      0.010596
     -0.05355      2.83290      2.07162        -0.020597      0.002939      0.003648
      0.02846     10.89544     11.78154         0.006771      0.007902      0.002177
     -2.16154      6.55801     11.74140         0.016613     -0.035026     -0.001754
      0.14114      4.86102      7.67964         0.025590      0.002336      0.007863
      2.37553      9.39707      7.99035        -0.001687      0.012109     -0.003194
      4.56304      2.56062      6.72722        -0.017582      0.011457     -0.002179
      7.02828      9.08762     12.57887         0.008389     -0.002610      0.000793
      4.47756     10.31615      1.82497        -0.002208     -0.005366     -0.013633
      2.45514      1.57877     12.82993        -0.008048      0.018730      0.007845
      9.14593      5.37824      2.94788        -0.005213      0.011163      0.004662
      6.73598      7.05285      6.97974        -0.015340      0.005335     -0.002058
      6.93575      0.99708      2.90529         0.009346     -0.003481     -0.002016
     -2.36864      9.46572      7.74207        -0.008813     -0.005458     -0.006394
      2.44473      6.44438     11.74581         0.016015      0.010901     -0.003012
      4.45798      5.49800      3.02728        -0.002083      0.003382     -0.003473
     11.23489      1.45995     12.65018        -0.013702     -0.012704     -0.010398
     -4.30226     10.47131      2.04145        -0.005866      0.005023      0.014695
      9.28453      2.47656      6.98279        -0.000025     -0.009018      0.014779
     -1.59583      2.95052      0.11022        -0.004756     -0.005261      0.016159
     -1.53613     10.96450      9.84030         0.005194      0.003440      0.043258
     -1.45359      4.92148      9.94467        -0.000446     -0.006090      0.036222
      3.80661      7.59107      9.78561         0.003859      0.001341      0.004686
      5.24122      0.73501      5.09818         0.003115     -0.007730      0.017049
      5.41125      8.62692      0.20976        -0.001361     -0.008643      0.005649
     -3.11416     11.57941      0.12966        -0.006695     -0.007538      0.005295
     10.37693      3.83659      5.05086         0.002867     -0.002288      0.017898
      5.44421      7.18465      4.86553        -0.002142      0.003248      0.036309
     -3.47317      8.10243      9.67443        -0.004074      0.003717     -0.031923
      1.51307      4.90194      9.74942         0.005705      0.008022     -0.006642
      3.05947      4.13038      4.81614        -0.003626      0.005665      0.013436
     10.07651      0.31712     14.55769         0.005815      0.002038     -0.036145
      8.52442      8.98656     14.58321        -0.001526      0.006396     -0.012629
      8.48304      0.99740      4.85777         0.002179     -0.000992     -0.013844
      1.68717     11.24360      9.58173         0.002349      0.000929     -0.012339
      1.53483      3.30689     14.40355        -0.008940      0.011391     -0.014185
      8.39468      6.98837      4.75439        -0.000964      0.006318     -0.007256
 -----------------------------------------------------------------------------------
    total drift:                               -0.186172      0.139242      0.362028


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97206313 eV

  energy  without entropy=    -1008.97206313  energy(sigma->0) =    -1008.97206313
 
 d Force = 0.3315560E-03[ 0.257E-03, 0.407E-03]  d Energy =-0.2531181E-04 0.357E-03
 d Force = 0.3536491E+01[ 0.354E+01, 0.354E+01]  d Ewald  = 0.3360202E+01 0.176E+00


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


    POTLOK:  cpu time      2.3043: real time      2.3097


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


 stress matrix after NEB project (eV)
      0.27233      0.04950     -0.00210
      0.04713      0.29271     -0.02374
     -0.00198     -0.02146      0.20246
  FORCES: max atom, RMS     0.102806    0.023089
  FORCE total and by dimension    0.241056    0.100562
  Stress total and by dimension    0.454461    0.292713
 Conjugate gradient step on ions:
 trial-energy change:    0.000025  1 .order   -0.000412   -0.000527   -0.000298
  (g-gl).g = 0.100E-02      g.g   = 0.111E-02  gl.gl    = 0.977E-03
 g(Force)  = 0.825E-03   g(Stress)= 0.283E-03 ortho     = 0.135E-03
 gamma     =   1.02786
 trial     =   0.42230
 opt step  =   0.97398  (harmonic =   0.97398) maximal distance =0.00361379
 next E    = -1008.972696   (d E  =  -0.00061)


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


    WAVPRE:  cpu time      0.0240: real time      0.0243
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0035: real time      0.0035

 real space projection operators:
  total allocation   :      45302.95 KBytes
  max/ min on nodes  :       1551.33        991.56

    ORTHCH:  cpu time      0.1785: real time      0.1789
    POTLOK:  cpu time      2.3150: real time      2.3204
    EDDIAG:  cpu time      0.5085: real time      0.5097
     LOOP+:  cpu time     62.8587: real time     63.0213


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    TRIAL :  cpu time      2.9230: real time      2.9299
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9313: real time      2.9382

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.7674057E-03  (-0.2346973E-01)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3315855 magnetization       0.0568271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65835.75114030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.12579535
  PAW double counting   =     84558.80160576   -91992.86809534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.81054848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97129502 eV

  energy without entropy =    -1008.97129502  energy(sigma->0) =    -1008.97129502


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




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


    TRIAL :  cpu time      3.1246: real time      3.1320
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1257: real time      3.1333

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.6214215E-03  (-0.6214215E-03)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3315855 magnetization       0.0568271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65835.75114030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.12579535
  PAW double counting   =     84558.80160576   -91992.86809534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.81116990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97191644 eV

  energy without entropy =    -1008.97191644  energy(sigma->0) =    -1008.97191644


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




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


    TRIAL :  cpu time      3.5079: real time      3.5161
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5090: real time      3.5175

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.6222940E-04  (-0.6222986E-04)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3315855 magnetization       0.0568271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65835.75114030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.12579535
  PAW double counting   =     84558.80160576   -91992.86809534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.81123213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97197867 eV

  energy without entropy =    -1008.97197867  energy(sigma->0) =    -1008.97197867


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




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


    TRIAL :  cpu time      2.2571: real time      2.2624
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2580: real time      2.2638

 eigenvalue-minimisations  :  2140
 total energy-change (2. order) :-0.3130597E-05  (-0.3129395E-05)
 number of electron     770.9999999 magnetization       1.0000000
 augmentation part      164.3315855 magnetization       0.0568271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65835.75114030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.12579535
  PAW double counting   =     84558.80160576   -91992.86809534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.81123526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97198180 eV

  energy without entropy =    -1008.97198180  energy(sigma->0) =    -1008.97198180


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9208: real time      1.9253
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      2.0771: real time      2.0821

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.6220507E-06  (-0.6232656E-06)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3328536 magnetization       0.0567329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65835.75114030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.12579535
  PAW double counting   =     84558.80160576   -91992.86809534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.81123589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97198243 eV

  energy without entropy =    -1008.97198243  energy(sigma->0) =    -1008.97198243


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4861
    SETDIJ:  cpu time      1.7391: real time      1.7432
    TRIAL :  cpu time      1.8921: real time      1.8969
    CORREC:  cpu time      3.1538: real time      3.1616
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.4392: real time      7.4576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2241233E-03  (-0.2880002E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3314932 magnetization       0.0567137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65841.38045277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45857708
  PAW double counting   =     84542.53759368   -91976.47686268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.64170160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97175830 eV

  energy without entropy =    -1008.97175830  energy(sigma->0) =    -1008.97175830


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4917: real time      0.4928
    SETDIJ:  cpu time      1.7826: real time      1.7868
    TRIAL :  cpu time      1.9578: real time      1.9626
    CORREC:  cpu time      3.2518: real time      3.2597
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.6409: real time      7.6595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3034784E-04  (-0.7112764E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3306365 magnetization       0.0567724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65840.99026292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43935705
  PAW double counting   =     84542.51213045   -91976.33538841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.12871281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97178865 eV

  energy without entropy =    -1008.97178865  energy(sigma->0) =    -1008.97178865


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4889
    SETDIJ:  cpu time      1.8059: real time      1.8101
    TRIAL :  cpu time      2.0091: real time      2.0141
    CORREC:  cpu time      3.2234: real time      3.2312
    CHARGE:  cpu time      0.1764: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      7.7035: real time      7.7225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6562943E-04  (-0.1218146E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3299958 magnetization       0.0567964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65839.84539928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36036767
  PAW double counting   =     84544.84454547   -91978.76954741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.09290872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97185428 eV

  energy without entropy =    -1008.97185428  energy(sigma->0) =    -1008.97185428


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




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


    POTLOK:  cpu time      0.5370: real time      0.5383
    SETDIJ:  cpu time      1.9117: real time      1.9162
    TRIAL :  cpu time      1.9165: real time      1.9213
    CORREC:  cpu time      3.1855: real time      3.1933
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7080: real time      7.7271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5047041E-05  (-0.1426067E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3274255 magnetization       0.0568222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65839.71607582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34883066
  PAW double counting   =     84545.45784371   -91979.42218463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.17136124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97185933 eV

  energy without entropy =    -1008.97185933  energy(sigma->0) =    -1008.97185933


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




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


    POTLOK:  cpu time      0.4898: real time      0.4910
    SETDIJ:  cpu time      1.8265: real time      1.8308
    TRIAL :  cpu time      1.9186: real time      1.9234
    CORREC:  cpu time      3.2119: real time      3.2197
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.6030: real time      7.6216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6281334E-05  (-0.1242495E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3261745 magnetization       0.0568611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65839.32690815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32354110
  PAW double counting   =     84546.22781750   -91980.14295943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.58444462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97186561 eV

  energy without entropy =    -1008.97186561  energy(sigma->0) =    -1008.97186561


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4901
    SETDIJ:  cpu time      1.8840: real time      1.8884
    TRIAL :  cpu time      2.0385: real time      2.0436
    CORREC:  cpu time      3.2556: real time      3.2636
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.8239: real time      7.8429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1199500E-04  (-0.1698213E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3261098 magnetization       0.0569577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65839.04891215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30331820
  PAW double counting   =     84546.97509595   -91980.91038175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.82208584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97187760 eV

  energy without entropy =    -1008.97187760  energy(sigma->0) =    -1008.97187760


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4906: real time      0.4918
    SETDIJ:  cpu time      1.8274: real time      1.8317
    TRIAL :  cpu time      1.8710: real time      1.8757
    CORREC:  cpu time      3.2218: real time      3.2296
    CHARGE:  cpu time      0.1706: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      7.5824: real time      7.6012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2174733E-04  (-0.1621498E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3267779 magnetization       0.0569538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65838.57493561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26711851
  PAW double counting   =     84548.37891049   -91982.44955813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.12452260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97189935 eV

  energy without entropy =    -1008.97189935  energy(sigma->0) =    -1008.97189935


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5690: real time      0.5703
    SETDIJ:  cpu time      1.8126: real time      1.8168
    TRIAL :  cpu time      1.8677: real time      1.8724
    CORREC:  cpu time      3.1949: real time      3.2027
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.6010: real time      7.6197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2182645E-04  (-0.1387860E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3307671 magnetization       0.0569812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65838.51334124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26586617
  PAW double counting   =     84548.14679836   -91982.19334415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.20898831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97192118 eV

  energy without entropy =    -1008.97192118  energy(sigma->0) =    -1008.97192118


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4898: real time      0.4910
    SETDIJ:  cpu time      1.9381: real time      1.9426
    TRIAL :  cpu time      1.8682: real time      1.8728
    CORREC:  cpu time      3.2172: real time      3.2251
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.6716: real time      7.6905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1500988E-04  (-0.1485149E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3303165 magnetization       0.0569769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65838.73377661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27825971
  PAW double counting   =     84547.85718132   -91982.01541570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.88927290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97193619 eV

  energy without entropy =    -1008.97193619  energy(sigma->0) =    -1008.97193619


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4919: real time      0.4930
    SETDIJ:  cpu time      1.8100: real time      1.8143
    TRIAL :  cpu time      1.9274: real time      1.9322
    CORREC:  cpu time      3.3249: real time      3.3330
    CHARGE:  cpu time      0.1859: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time      7.7411: real time      7.7602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395574E-04  (-0.2445984E-05)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3302226 magnetization       0.0569810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65838.67638619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27624845
  PAW double counting   =     84547.76424492   -91981.87859889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.98854642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97195014 eV

  energy without entropy =    -1008.97195014  energy(sigma->0) =    -1008.97195014


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4994: real time      0.5006
    SETDIJ:  cpu time      1.8499: real time      1.8543
    TRIAL :  cpu time      1.9540: real time      1.9589
    CORREC:  cpu time      3.2409: real time      3.2488
    EDDIAG:  cpu time      0.5291: real time      0.5304
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      8.2334: real time      8.2534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7511262E-06  (-0.5328138E-06)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3302769 magnetization       0.0569847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.11547449
  Ewald energy   TEWEN  =     -3613.86122810
  -Hartree energ DENC   =    -65838.68685605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27702435
  PAW double counting   =     84547.73845655   -91981.84037089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.99129284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97195089 eV

  energy without entropy =    -1008.97195089  energy(sigma->0) =    -1008.97195089


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


  average scaling for gradient   0.5682


 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 -86.1276       2 -53.9170       3 -54.1895       4 -54.2187       5 -53.7727
       6 -51.7314       7 -51.9378       8 -52.4433       9 -51.6665      10-105.9969
      11-105.9028      12-105.5101      13-105.8908      14-105.4042      15-106.0234
      16-104.7423      17-106.0156      18-105.3435      19-105.6650      20-105.8132
      21-105.3274      22-104.7919      23-105.6265      24 -84.9049      25 -85.5234
      26 -85.1942      27 -86.0293      28 -85.4225      29 -85.2405      30 -85.0297
      31 -85.2655      32 -86.1337      33 -85.5089      34 -84.9055      35 -85.2056
      36 -85.0769      37 -85.4200      38-125.3008      39-125.5193      40-126.2103
      41-123.5367      42-125.4841      43-126.8071      44-125.2948      45-125.5762
      46-125.2983      47-125.4948      48-125.3880      49-123.9423      50-124.3079
      51-126.8641      52-123.4758      53-125.5653      54-125.2532      55-126.2211
      56-125.0574      57-125.5771      58-125.3450      59-123.4225      60-125.4885
      61-126.7361      62-124.1540      63-126.2366      64-125.3366      65-123.4573
      66-126.2697      67-123.8171      68-125.4194      69-125.3615      70-126.7841
      71-125.3961      72-125.0488      73-125.6022      74-125.0527      75-125.5766
      76-125.3123      77-125.0524      78-126.0748      79-125.8726      80-125.0807
      81-125.6662      82-125.6532      83-125.3069      84-125.0676      85-125.5149
      86-125.1000      87-125.2970      88-125.0752      89-125.2967      90-125.2792
      91-125.0715      92-125.2976      93-126.6211      94-125.1640      95-124.8808
      96-125.8853      97-125.4671      98-125.3227      99-123.6705     100-126.1903
     101-123.6768     102-126.3175     103-123.7569     104-125.3530     105-125.3043
     106-126.5999     107-125.9614     108-125.4190     109-125.1650
 
 
 
 E-fermi :   1.7316     XC(G=0):  -6.4992     alpha+bet : -5.9170

 Fermi energy:         1.7315947393

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1655      1.00000
      2    -140.1355      1.00000
      3    -139.8632      1.00000
      4    -139.7173      1.00000
      5    -138.3799      1.00000
      6    -137.8731      1.00000
      7    -137.6656      1.00000
      8    -137.6028      1.00000
      9    -113.5214      1.00000
     10    -106.8481      1.00000
     11    -106.8422      1.00000
     12    -106.8210      1.00000
     13    -106.7259      1.00000
     14    -106.7151      1.00000
     15    -106.6372      1.00000
     16    -106.4885      1.00000
     17    -106.4506      1.00000
     18    -106.3338      1.00000
     19    -106.2268      1.00000
     20    -106.1675      1.00000
     21    -106.1501      1.00000
     22    -105.6152      1.00000
     23    -105.5651      1.00000
     24     -94.4179      1.00000
     25     -94.3977      1.00000
     26     -94.3853      1.00000
     27     -94.3717      1.00000
     28     -94.3351      1.00000
     29     -94.3038      1.00000
     30     -94.1048      1.00000
     31     -94.0932      1.00000
     32     -94.0474      1.00000
     33     -93.9557      1.00000
     34     -93.9453      1.00000
     35     -93.9005      1.00000
     36     -92.6200      1.00000
     37     -92.5954      1.00000
     38     -92.5726      1.00000
     39     -92.1228      1.00000
     40     -92.0766      1.00000
     41     -92.0646      1.00000
     42     -91.9266      1.00000
     43     -91.8640      1.00000
     44     -91.8604      1.00000
     45     -91.8536      1.00000
     46     -91.7996      1.00000
     47     -91.7893      1.00000
     48     -69.4904      1.00000
     49     -69.4303      1.00000
     50     -69.3607      1.00000
     51     -66.5895      1.00000
     52     -66.5886      1.00000
     53     -66.5756      1.00000
     54     -66.5715      1.00000
     55     -66.5668      1.00000
     56     -66.5596      1.00000
     57     -66.5505      1.00000
     58     -66.5480      1.00000
     59     -66.5424      1.00000
     60     -66.4661      1.00000
     61     -66.4600      1.00000
     62     -66.4588      1.00000
     63     -66.4464      1.00000
     64     -66.4394      1.00000
     65     -66.4262      1.00000
     66     -66.3925      1.00000
     67     -66.3654      1.00000
     68     -66.3396      1.00000
     69     -66.2433      1.00000
     70     -66.2201      1.00000
     71     -66.2038      1.00000
     72     -66.1917      1.00000
     73     -66.1877      1.00000
     74     -66.1419      1.00000
     75     -66.0889      1.00000
     76     -66.0695      1.00000
     77     -66.0295      1.00000
     78     -65.9832      1.00000
     79     -65.9660      1.00000
     80     -65.9242      1.00000
     81     -65.9186      1.00000
     82     -65.9062      1.00000
     83     -65.9016      1.00000
     84     -65.8848      1.00000
     85     -65.8620      1.00000
     86     -65.8456      1.00000
     87     -65.3861      1.00000
     88     -65.3426      1.00000
     89     -65.3340      1.00000
     90     -65.3021      1.00000
     91     -65.2942      1.00000
     92     -65.2522      1.00000
     93     -25.6539      1.00000
     94     -25.3344      1.00000
     95     -24.9581      1.00000
     96     -24.9507      1.00000
     97     -24.9264      1.00000
     98     -24.8637      1.00000
     99     -24.6671      1.00000
    100     -24.6378      1.00000
    101     -24.5198      1.00000
    102     -24.4928      1.00000
    103     -24.3314      1.00000
    104     -24.2973      1.00000
    105     -24.1782      1.00000
    106     -24.1570      1.00000
    107     -23.8944      1.00000
    108     -23.3334      1.00000
    109     -23.2865      1.00000
    110     -23.1585      1.00000
    111     -23.1174      1.00000
    112     -22.9386      1.00000
    113     -22.8665      1.00000
    114     -22.8307      1.00000
    115     -22.7126      1.00000
    116     -22.6021      1.00000
    117     -22.5703      1.00000
    118     -22.5443      1.00000
    119     -22.4771      1.00000
    120     -22.4347      1.00000
    121     -22.3759      1.00000
    122     -22.3316      1.00000
    123     -22.2871      1.00000
    124     -22.2458      1.00000
    125     -22.2379      1.00000
    126     -22.2245      1.00000
    127     -22.1916      1.00000
    128     -22.1677      1.00000
    129     -22.1366      1.00000
    130     -22.1075      1.00000
    131     -22.0156      1.00000
    132     -21.9906      1.00000
    133     -21.9716      1.00000
    134     -21.9668      1.00000
    135     -21.9588      1.00000
    136     -21.9563      1.00000
    137     -21.9417      1.00000
    138     -21.9351      1.00000
    139     -21.9062      1.00000
    140     -21.8993      1.00000
    141     -21.8734      1.00000
    142     -21.8554      1.00000
    143     -21.8392      1.00000
    144     -21.7981      1.00000
    145     -21.7962      1.00000
    146     -21.7671      1.00000
    147     -21.7407      1.00000
    148     -21.7380      1.00000
    149     -21.7125      1.00000
    150     -21.6846      1.00000
    151     -21.6631      1.00000
    152     -21.6375      1.00000
    153     -21.3215      1.00000
    154     -20.7356      1.00000
    155     -20.6772      1.00000
    156     -20.5349      1.00000
    157     -20.4238      1.00000
    158     -20.3821      1.00000
    159     -20.0350      1.00000
    160     -19.9663      1.00000
    161     -19.7969      1.00000
    162     -19.7443      1.00000
    163     -19.6927      1.00000
    164     -19.5278      1.00000
    165     -14.0817      1.00000
    166     -13.2757      1.00000
    167     -13.2270      1.00000
    168     -13.1337      1.00000
    169     -12.9957      1.00000
    170     -12.5826      1.00000
    171     -12.1728      1.00000
    172     -12.1165      1.00000
    173     -12.0685      1.00000
    174     -12.0131      1.00000
    175     -11.7975      1.00000
    176     -11.7896      1.00000
    177     -11.7519      1.00000
    178     -11.5014      1.00000
    179     -11.3867      1.00000
    180     -10.8036      1.00000
    181     -10.7925      1.00000
    182     -10.7707      1.00000
    183     -10.6860      1.00000
    184     -10.4600      1.00000
    185     -10.2858      1.00000
    186     -10.2383      1.00000
    187     -10.1951      1.00000
    188     -10.1349      1.00000
    189     -10.0159      1.00000
    190      -9.9816      1.00000
    191      -9.9326      1.00000
    192      -9.8569      1.00000
    193      -9.7574      1.00000
    194      -9.7324      1.00000
    195      -9.6971      1.00000
    196      -9.5491      1.00000
    197      -9.5200      1.00000
    198      -9.4986      1.00000
    199      -9.3933      1.00000
    200      -9.3396      1.00000
    201      -9.2946      1.00000
    202      -9.2462      1.00000
    203      -9.1503      1.00000
    204      -9.1347      1.00000
    205      -9.0726      1.00000
    206      -9.0204      1.00000
    207      -8.9843      1.00000
    208      -8.9108      1.00000
    209      -8.8927      1.00000
    210      -8.8663      1.00000
    211      -8.8419      1.00000
    212      -8.8291      1.00000
    213      -8.8054      1.00000
    214      -8.7731      1.00000
    215      -8.7125      1.00000
    216      -8.6405      1.00000
    217      -8.5712      1.00000
    218      -8.5317      1.00000
    219      -8.4975      1.00000
    220      -8.4475      1.00000
    221      -8.4247      1.00000
    222      -8.4041      1.00000
    223      -8.2734      1.00000
    224      -8.2196      1.00000
    225      -7.9759      1.00000
    226      -7.9336      1.00000
    227      -7.6173      1.00000
    228      -7.5930      1.00000
    229      -7.3980      1.00000
    230      -7.3717      1.00000
    231      -7.3496      1.00000
    232      -7.3106      1.00000
    233      -7.1622      1.00000
    234      -7.1321      1.00000
    235      -7.0922      1.00000
    236      -7.0321      1.00000
    237      -7.0000      1.00000
    238      -6.9477      1.00000
    239      -6.8311      1.00000
    240      -6.7929      1.00000
    241      -6.7481      1.00000
    242      -6.7066      1.00000
    243      -6.6419      1.00000
    244      -6.6387      1.00000
    245      -6.6079      1.00000
    246      -6.5608      1.00000
    247      -6.5460      1.00000
    248      -6.5153      1.00000
    249      -6.5150      1.00000
    250      -6.4771      1.00000
    251      -6.4743      1.00000
    252      -6.4455      1.00000
    253      -6.4073      1.00000
    254      -6.3849      1.00000
    255      -6.3682      1.00000
    256      -6.3607      1.00000
    257      -6.3404      1.00000
    258      -6.3010      1.00000
    259      -6.2817      1.00000
    260      -6.2653      1.00000
    261      -6.2388      1.00000
    262      -6.1525      1.00000
    263      -6.1232      1.00000
    264      -6.0883      1.00000
    265      -6.0805      1.00000
    266      -5.9543      1.00000
    267      -5.9248      1.00000
    268      -5.8723      1.00000
    269      -5.8508      1.00000
    270      -5.8393      1.00000
    271      -5.8300      1.00000
    272      -5.8099      1.00000
    273      -5.7929      1.00000
    274      -5.7745      1.00000
    275      -5.7351      1.00000
    276      -5.7067      1.00000
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    520       9.4654      0.00000
 Fermi energy:         1.7315947393

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1654      1.00000
      2    -140.1355      1.00000
      3    -139.8630      1.00000
      4    -139.7174      1.00000
      5    -138.3798      1.00000
      6    -137.8731      1.00000
      7    -137.6656      1.00000
      8    -137.6028      1.00000
      9    -113.3811      1.00000
     10    -106.8481      1.00000
     11    -106.8418      1.00000
     12    -106.8210      1.00000
     13    -106.7259      1.00000
     14    -106.7151      1.00000
     15    -106.6371      1.00000
     16    -106.4885      1.00000
     17    -106.4506      1.00000
     18    -106.3338      1.00000
     19    -106.2268      1.00000
     20    -106.1675      1.00000
     21    -106.1501      1.00000
     22    -105.6152      1.00000
     23    -105.5651      1.00000
     24     -94.4179      1.00000
     25     -94.3976      1.00000
     26     -94.3853      1.00000
     27     -94.3717      1.00000
     28     -94.3351      1.00000
     29     -94.3038      1.00000
     30     -94.1048      1.00000
     31     -94.0934      1.00000
     32     -94.0475      1.00000
     33     -93.9556      1.00000
     34     -93.9452      1.00000
     35     -93.9005      1.00000
     36     -92.6195      1.00000
     37     -92.5954      1.00000
     38     -92.5724      1.00000
     39     -92.1228      1.00000
     40     -92.0766      1.00000
     41     -92.0646      1.00000
     42     -91.9266      1.00000
     43     -91.8640      1.00000
     44     -91.8604      1.00000
     45     -91.8536      1.00000
     46     -91.7996      1.00000
     47     -91.7893      1.00000
     48     -69.3150      1.00000
     49     -69.2818      1.00000
     50     -69.2295      1.00000
     51     -66.5891      1.00000
     52     -66.5886      1.00000
     53     -66.5756      1.00000
     54     -66.5711      1.00000
     55     -66.5668      1.00000
     56     -66.5596      1.00000
     57     -66.5496      1.00000
     58     -66.5480      1.00000
     59     -66.5424      1.00000
     60     -66.4661      1.00000
     61     -66.4600      1.00000
     62     -66.4588      1.00000
     63     -66.4464      1.00000
     64     -66.4394      1.00000
     65     -66.4262      1.00000
     66     -66.3924      1.00000
     67     -66.3653      1.00000
     68     -66.3395      1.00000
     69     -66.2433      1.00000
     70     -66.2201      1.00000
     71     -66.2038      1.00000
     72     -66.1917      1.00000
     73     -66.1877      1.00000
     74     -66.1419      1.00000
     75     -66.0889      1.00000
     76     -66.0695      1.00000
     77     -66.0295      1.00000
     78     -65.9832      1.00000
     79     -65.9660      1.00000
     80     -65.9242      1.00000
     81     -65.9186      1.00000
     82     -65.9062      1.00000
     83     -65.9016      1.00000
     84     -65.8848      1.00000
     85     -65.8620      1.00000
     86     -65.8456      1.00000
     87     -65.3861      1.00000
     88     -65.3426      1.00000
     89     -65.3340      1.00000
     90     -65.3021      1.00000
     91     -65.2942      1.00000
     92     -65.2522      1.00000
     93     -25.6535      1.00000
     94     -25.3340      1.00000
     95     -24.9577      1.00000
     96     -24.9500      1.00000
     97     -24.9261      1.00000
     98     -24.8636      1.00000
     99     -24.6648      1.00000
    100     -24.6361      1.00000
    101     -24.5187      1.00000
    102     -24.4909      1.00000
    103     -24.3314      1.00000
    104     -24.2973      1.00000
    105     -24.1782      1.00000
    106     -24.1569      1.00000
    107     -23.8943      1.00000
    108     -23.3328      1.00000
    109     -23.2864      1.00000
    110     -23.1563      1.00000
    111     -23.1165      1.00000
    112     -22.9377      1.00000
    113     -22.8664      1.00000
    114     -22.8305      1.00000
    115     -22.7116      1.00000
    116     -22.6002      1.00000
    117     -22.5686      1.00000
    118     -22.5435      1.00000
    119     -22.4748      1.00000
    120     -22.4326      1.00000
    121     -22.3756      1.00000
    122     -22.3315      1.00000
    123     -22.2744      1.00000
    124     -22.2438      1.00000
    125     -22.2364      1.00000
    126     -22.2239      1.00000
    127     -22.1914      1.00000
    128     -22.1675      1.00000
    129     -22.1364      1.00000
    130     -22.1008      1.00000
    131     -22.0145      1.00000
    132     -21.9901      1.00000
    133     -21.9709      1.00000
    134     -21.9657      1.00000
    135     -21.9587      1.00000
    136     -21.9516      1.00000
    137     -21.9410      1.00000
    138     -21.9349      1.00000
    139     -21.9037      1.00000
    140     -21.8992      1.00000
    141     -21.8733      1.00000
    142     -21.8550      1.00000
    143     -21.8391      1.00000
    144     -21.7979      1.00000
    145     -21.7945      1.00000
    146     -21.7643      1.00000
    147     -21.7406      1.00000
    148     -21.7380      1.00000
    149     -21.7124      1.00000
    150     -21.6845      1.00000
    151     -21.6630      1.00000
    152     -21.6374      1.00000
    153     -21.2651      1.00000
    154     -20.7354      1.00000
    155     -20.6406      1.00000
    156     -20.5348      1.00000
    157     -20.4237      1.00000
    158     -20.3780      1.00000
    159     -20.0350      1.00000
    160     -19.9659      1.00000
    161     -19.7968      1.00000
    162     -19.7442      1.00000
    163     -19.6926      1.00000
    164     -19.5276      1.00000
    165     -14.0813      1.00000
    166     -13.2741      1.00000
    167     -13.2266      1.00000
    168     -13.1328      1.00000
    169     -12.9951      1.00000
    170     -12.5819      1.00000
    171     -12.1717      1.00000
    172     -12.1161      1.00000
    173     -12.0680      1.00000
    174     -12.0115      1.00000
    175     -11.7972      1.00000
    176     -11.7892      1.00000
    177     -11.7516      1.00000
    178     -11.5012      1.00000
    179     -11.3865      1.00000
    180     -10.8027      1.00000
    181     -10.7905      1.00000
    182     -10.7702      1.00000
    183     -10.6855      1.00000
    184     -10.4582      1.00000
    185     -10.2839      1.00000
    186     -10.2367      1.00000
    187     -10.1939      1.00000
    188     -10.1343      1.00000
    189     -10.0151      1.00000
    190      -9.9808      1.00000
    191      -9.9304      1.00000
    192      -9.8557      1.00000
    193      -9.7568      1.00000
    194      -9.7317      1.00000
    195      -9.6954      1.00000
    196      -9.5483      1.00000
    197      -9.5190      1.00000
    198      -9.4980      1.00000
    199      -9.3924      1.00000
    200      -9.3393      1.00000
    201      -9.2936      1.00000
    202      -9.2446      1.00000
    203      -9.1485      1.00000
    204      -9.1341      1.00000
    205      -9.0718      1.00000
    206      -9.0192      1.00000
    207      -8.9839      1.00000
    208      -8.9096      1.00000
    209      -8.8922      1.00000
    210      -8.8658      1.00000
    211      -8.8398      1.00000
    212      -8.8287      1.00000
    213      -8.8052      1.00000
    214      -8.7729      1.00000
    215      -8.7122      1.00000
    216      -8.6401      1.00000
    217      -8.5706      1.00000
    218      -8.5305      1.00000
    219      -8.4962      1.00000
    220      -8.4465      1.00000
    221      -8.4243      1.00000
    222      -8.4029      1.00000
    223      -8.2722      1.00000
    224      -8.2192      1.00000
    225      -7.9540      1.00000
    226      -7.9313      1.00000
    227      -7.6091      1.00000
    228      -7.5922      1.00000
    229      -7.3962      1.00000
    230      -7.3669      1.00000
    231      -7.3475      1.00000
    232      -7.3088      1.00000
    233      -7.1572      1.00000
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    235      -7.0845      1.00000
    236      -7.0304      1.00000
    237      -6.9965      1.00000
    238      -6.9463      1.00000
    239      -6.8307      1.00000
    240      -6.7923      1.00000
    241      -6.7322      1.00000
    242      -6.7001      1.00000
    243      -6.6396      1.00000
    244      -6.6294      1.00000
    245      -6.6051      1.00000
    246      -6.5582      1.00000
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    248      -6.5150      1.00000
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    250      -6.4765      1.00000
    251      -6.4732      1.00000
    252      -6.4450      1.00000
    253      -6.4057      1.00000
    254      -6.3830      1.00000
    255      -6.3672      1.00000
    256      -6.3592      1.00000
    257      -6.3400      1.00000
    258      -6.3004      1.00000
    259      -6.2813      1.00000
    260      -6.2618      1.00000
    261      -6.2374      1.00000
    262      -6.1514      1.00000
    263      -6.1224      1.00000
    264      -6.0857      1.00000
    265      -6.0779      1.00000
    266      -5.9528      1.00000
    267      -5.9242      1.00000
    268      -5.8713      1.00000
    269      -5.8504      1.00000
    270      -5.8388      1.00000
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    300      -5.0931      1.00000
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    340      -3.9866      1.00000
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    344      -3.8944      1.00000
    345      -3.8679      1.00000
    346      -3.8517      1.00000
    347      -3.8303      1.00000
    348      -3.8214      1.00000
    349      -3.7962      1.00000
    350      -3.7925      1.00000
    351      -3.7734      1.00000
    352      -3.7323      1.00000
    353      -3.6909      1.00000
    354      -3.6453      1.00000
    355      -3.6113      1.00000
    356      -3.5960      1.00000
    357      -3.5520      1.00000
    358      -3.5281      1.00000
    359      -3.5017      1.00000
    360      -3.4905      1.00000
    361      -3.4416      1.00000
    362      -3.4314      1.00000
    363      -3.3874      1.00000
    364      -3.3596      1.00000
    365      -3.3394      1.00000
    366      -3.3187      1.00000
    367      -3.2974      1.00000
    368      -3.2457      1.00000
    369      -3.2269      1.00000
    370      -3.1752      1.00000
    371      -3.0266      1.00000
    372      -2.9175      1.00000
    373      -2.8673      1.00000
    374      -2.7595      1.00000
    375      -2.6465      1.00000
    376      -2.6049      1.00000
    377      -2.5914      1.00000
    378      -2.5089      1.00000
    379      -2.1950      1.00000
    380      -2.1121      1.00000
    381       0.0984      1.00000
    382       0.1452      1.00000
    383       0.1580      1.00000
    384       0.2207      1.00000
    385       0.4190      1.00000
    386       2.5650      0.00000
    387       3.4463      0.00000
    388       4.0756      0.00000
    389       4.1628      0.00000
    390       4.5670      0.00000
    391       4.6618      0.00000
    392       4.7257      0.00000
    393       4.7740      0.00000
    394       4.9037      0.00000
    395       5.1156      0.00000
    396       5.1905      0.00000
    397       5.2770      0.00000
    398       5.3015      0.00000
    399       5.3659      0.00000
    400       5.3936      0.00000
    401       5.4991      0.00000
    402       5.5056      0.00000
    403       5.5872      0.00000
    404       5.6026      0.00000
    405       5.6534      0.00000
    406       5.7436      0.00000
    407       5.9376      0.00000
    408       6.0332      0.00000
    409       6.0947      0.00000
    410       6.1526      0.00000
    411       6.1923      0.00000
    412       6.2566      0.00000
    413       6.2914      0.00000
    414       6.3114      0.00000
    415       6.3701      0.00000
    416       6.4173      0.00000
    417       6.4935      0.00000
    418       6.5012      0.00000
    419       6.5334      0.00000
    420       6.5706      0.00000
    421       6.6023      0.00000
    422       6.6418      0.00000
    423       6.6881      0.00000
    424       6.7355      0.00000
    425       6.7596      0.00000
    426       6.8064      0.00000
    427       6.8109      0.00000
    428       6.8335      0.00000
    429       6.8621      0.00000
    430       6.8928      0.00000
    431       6.9113      0.00000
    432       6.9201      0.00000
    433       6.9405      0.00000
    434       6.9505      0.00000
    435       6.9952      0.00000
    436       7.0102      0.00000
    437       7.0424      0.00000
    438       7.0609      0.00000
    439       7.0964      0.00000
    440       7.1214      0.00000
    441       7.1378      0.00000
    442       7.1827      0.00000
    443       7.1909      0.00000
    444       7.2228      0.00000
    445       7.2705      0.00000
    446       7.3100      0.00000
    447       7.3155      0.00000
    448       7.3378      0.00000
    449       7.3633      0.00000
    450       7.4147      0.00000
    451       7.4351      0.00000
    452       7.4509      0.00000
    453       7.4888      0.00000
    454       7.5143      0.00000
    455       7.5391      0.00000
    456       7.5682      0.00000
    457       7.5963      0.00000
    458       7.6373      0.00000
    459       7.6425      0.00000
    460       7.6586      0.00000
    461       7.6869      0.00000
    462       7.7317      0.00000
    463       7.7569      0.00000
    464       7.7639      0.00000
    465       7.7971      0.00000
    466       7.8172      0.00000
    467       7.8479      0.00000
    468       7.8613      0.00000
    469       7.8776      0.00000
    470       7.9478      0.00000
    471       7.9565      0.00000
    472       7.9840      0.00000
    473       8.0335      0.00000
    474       8.0407      0.00000
    475       8.0829      0.00000
    476       8.1098      0.00000
    477       8.1170      0.00000
    478       8.1600      0.00000
    479       8.1730      0.00000
    480       8.2465      0.00000
    481       8.2628      0.00000
    482       8.2763      0.00000
    483       8.2782      0.00000
    484       8.3108      0.00000
    485       8.3598      0.00000
    486       8.3846      0.00000
    487       8.4423      0.00000
    488       8.4569      0.00000
    489       8.4776      0.00000
    490       8.5299      0.00000
    491       8.5835      0.00000
    492       8.6042      0.00000
    493       8.6140      0.00000
    494       8.6553      0.00000
    495       8.6927      0.00000
    496       8.7462      0.00000
    497       8.7558      0.00000
    498       8.7748      0.00000
    499       8.7948      0.00000
    500       8.8329      0.00000
    501       8.8430      0.00000
    502       8.8876      0.00000
    503       8.9112      0.00000
    504       8.9341      0.00000
    505       8.9471      0.00000
    506       8.9728      0.00000
    507       8.9919      0.00000
    508       9.0201      0.00000
    509       9.0644      0.00000
    510       9.1309      0.00000
    511       9.1714      0.00000
    512       9.2067      0.00000
    513       9.2408      0.00000
    514       9.2703      0.00000
    515       9.2934      0.00000
    516       9.3128      0.00000
    517       9.3218      0.00000
    518       9.3977      0.00000
    519       9.4098      0.00000
    520       9.4767      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.945  15.970 -16.250  -0.008   0.010   0.008  -0.008   0.009
 15.970   3.731  -6.564   0.009  -0.000  -0.005   0.010   0.000
-16.250  -6.564  15.480  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.919  -0.003   0.004 -63.580  -0.002
  0.010  -0.000   0.002  -0.003 -72.972  -0.009  -0.002 -63.626
  0.008  -0.005   0.006   0.004  -0.009 -72.929   0.003  -0.008
 -0.008   0.010  -0.004 -63.580  -0.002   0.003 -55.490  -0.002
  0.009   0.000   0.002  -0.002 -63.626  -0.008  -0.002 -55.531
  0.007  -0.005   0.005   0.003  -0.008 -63.589   0.002  -0.006
 -0.040  -0.017   0.055   8.758  -0.001   0.003   5.154  -0.001
 -0.001  -0.004   0.012  -0.001   8.743  -0.006  -0.001   5.153
  0.016   0.006  -0.008   0.003  -0.006   8.761   0.010  -0.005
  0.001  -0.003  -0.038   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.017   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.007   0.008  -0.003   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.009   0.005   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.011   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.002  -0.001  -0.005
 -0.008  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.037   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.000   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.913  15.930 -16.246   0.012   0.011  -0.004   0.012   0.009
 15.930   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.246  -6.500  15.865   0.040   0.004  -0.022   0.023   0.004
  0.012  -0.002   0.040 -72.830  -0.002   0.016 -63.499  -0.001
  0.011  -0.001   0.004  -0.002 -72.849  -0.004  -0.001 -63.532
 -0.004   0.003  -0.022   0.016  -0.004 -72.826   0.004  -0.004
  0.012  -0.003   0.023 -63.499  -0.001   0.004 -55.415  -0.000
  0.009  -0.000   0.004  -0.001 -63.532  -0.004  -0.000 -55.456
 -0.005   0.004  -0.011   0.004  -0.004 -63.506  -0.004  -0.003
  0.021   0.003  -0.049   8.694  -0.008   0.101   5.088  -0.008
  0.001  -0.003   0.008  -0.008   8.850   0.003  -0.008   5.262
 -0.019  -0.006   0.040   0.101   0.003   8.801   0.111   0.004
  0.010  -0.052   0.060  -0.013  -0.001  -0.004  -0.010  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.018  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.033   0.005  -0.000   0.014   0.007  -0.000
 -0.087   0.027   0.117   0.012   0.001   0.001   0.010   0.001
  0.006  -0.002  -0.007  -0.005   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.000   0.001   0.002   0.001  -0.000  -0.004   0.001   0.001
 -0.040   0.014   0.061   0.002   0.001  -0.005   0.002   0.001
  0.155   0.065  -0.032  -0.032  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.023
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.008   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.061  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.005   1.153  -0.001   0.112   0.032   0.018  -0.120  -0.034  -0.020   0.005   0.001  -0.001   0.238  -0.014   0.164   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.675   0.018  -0.374  -0.736  -0.019   0.400   0.020   0.000  -0.010  -0.080   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.018   2.032  -0.008  -0.019  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.065
 -0.001   0.018   0.002  -0.374  -0.008   2.261   0.400   0.008  -0.294  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.020
 -0.001  -0.120   0.003  -0.736  -0.019   0.400   0.805   0.019  -0.426  -0.021  -0.001   0.011   0.087  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.019  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.071
  0.001  -0.020  -0.002   0.400   0.008  -0.294  -0.426  -0.009   0.335   0.011   0.000  -0.009  -0.078   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.238  -0.000  -0.080   0.005   0.072   0.087  -0.006  -0.078  -0.003   0.000   0.002   1.936   0.007  -0.048  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.164  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.042  -0.002   0.001   0.001  -0.048   0.007   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.065   0.020   0.001  -0.071  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.136  -0.000  -0.038   0.009   0.059   0.041  -0.010  -0.065  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.005   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.424   0.015  -0.206  -0.463  -0.016   0.225   0.013   0.000  -0.006  -0.216   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.113  -0.273  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.273  -0.012   0.130   0.305   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.130   0.006  -0.071  -0.148  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.216   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0088: real time      0.0088
    FORNL :  cpu time      0.2631: real time      0.2637
    STRESS:  cpu time      3.0654: real time      3.0726
    FORCOR:  cpu time      0.4524: real time      0.4535
    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   963.11547   963.11547   963.11547
  Ewald    -952.85583  -742.75871 -1918.58247   897.74910   375.81062   436.17747
  Hartree 22223.20574 22337.17557 21278.32721   890.47769   355.84662   378.28563
  E(xc)   -4580.72401 -4580.82413 -4580.12516     0.29552    -0.18763     0.26855
  Local  -36627.29090-36946.44652-34721.92523 -1797.18129  -727.01323  -812.94175
  n-local   425.90654   428.94975   417.90165    -1.56380     9.28029     2.31372
  augment  3760.91130  3759.09561  3762.27374     2.48366    -0.65023     0.37595
  Kinetic 14787.00465 14780.80162 14798.22401     7.80434   -13.15628    -4.51488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.72703    -0.89134    -0.79077     0.06521    -0.06983    -0.03532
  in kB      -0.49010    -0.60087    -0.53307     0.04396    -0.04707    -0.02381
  external pressure =       -0.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.70
      direct lattice vectors                 reciprocal lattice vectors
    13.717818628  0.082766786  0.028368155     0.072645935  0.041874170 -0.000336470
    -6.792523773 11.784317066  0.027513260    -0.000509539  0.084565624 -0.000333739
     0.034411651  0.058030125 14.651617302    -0.000139699 -0.000239876  0.068253129

  length of vectors
    13.718097645 13.601811089 14.651772631     0.083851006  0.084567818  0.068253694


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.787E+03 -.515E+03   0.114E+04 -.794E+03 0.514E+03   -.167E+01 0.662E+01 0.844E+00
   -.469E+02 0.198E+03 -.284E+03   0.488E+02 -.193E+03 0.286E+03   -.191E+01 -.501E+01 -.148E+01
   -.258E+03 0.181E+03 -.996E+02   0.263E+03 -.172E+03 0.102E+03   -.515E+01 -.841E+01 -.217E+01
   0.252E+03 -.155E+03 0.157E+03   -.257E+03 0.147E+03 -.159E+03   0.531E+01 0.826E+01 0.207E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.356E+01 0.523E+01 -.840E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.236E+03   0.311E+01 0.750E+01 -.169E+01
   0.300E+03 -.953E+02 0.280E+03   -.304E+03 0.891E+02 -.278E+03   0.322E+01 0.617E+01 -.238E+01
   -.115E+03 -.114E+03 -.423E+03   0.117E+03 0.120E+03 0.423E+03   -.175E+01 -.612E+01 -.642E+00
   -.277E+03 0.159E+03 -.174E+03   0.280E+03 -.151E+03 0.173E+03   -.301E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.812E+02   0.189E+03 0.115E+03 -.804E+02   0.457E+00 0.169E+01 -.790E+00
   0.284E+03 -.426E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.264E-01 0.236E+00 -.432E+00
   -.613E+02 0.130E+03 0.664E+02   0.585E+02 -.132E+03 -.688E+02   0.280E+01 0.227E+01 0.245E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.386E+00 -.438E+00 0.706E+00
   0.704E+02 -.189E+03 -.151E+03   -.661E+02 0.192E+03 0.154E+03   -.426E+01 -.345E+01 -.313E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.877E+00 -.146E+01 0.113E+01
   -.518E+02 0.284E+03 0.185E+03   0.456E+02 -.282E+03 -.189E+03   0.621E+01 -.188E+01 0.350E+01
   -.511E+02 -.365E+03 0.393E+03   0.532E+02 0.360E+03 -.389E+03   -.214E+01 0.435E+01 -.395E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.211E+01 0.599E+00 -.765E+01
   0.379E+01 0.356E+03 0.247E+03   -.555E+01 -.347E+03 -.249E+03   0.176E+01 -.857E+01 0.135E+01
   0.389E+01 -.360E+03 -.267E+03   -.254E+01 0.353E+03 0.268E+03   -.135E+01 0.681E+01 -.453E+00
   0.205E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.269E+01 -.571E+00 0.761E+01
   0.728E+01 -.308E+03 -.987E+02   -.918E+00 0.305E+03 0.102E+03   -.634E+01 0.288E+01 -.343E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.989E+02   0.391E+01 -.270E+01 0.862E+01
   -.133E+02 -.104E+03 -.838E+02   0.136E+02 0.105E+03 0.841E+02   -.229E+00 -.485E+00 -.353E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.242E-01 0.162E+01 -.465E+01
   0.150E+03 0.393E+02 -.112E+03   -.154E+03 -.396E+02 0.110E+03   0.351E+01 0.394E+00 0.263E+01
   0.137E+03 0.490E+02 -.458E+02   -.139E+03 -.471E+02 0.419E+02   0.239E+01 -.199E+01 0.406E+01
   0.109E+03 -.111E+02 -.611E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.182E+01 0.258E+01
   -.156E+02 -.162E+03 -.960E+01   0.169E+02 0.160E+03 0.130E+02   -.137E+01 0.137E+01 -.355E+01
   -.970E+02 0.730E+02 -.825E+02   0.965E+02 -.726E+02 0.822E+02   0.534E+00 -.418E+00 0.297E+00
   0.791E+02 0.151E+03 0.140E+03   -.806E+02 -.150E+03 -.145E+03   0.155E+01 -.504E+00 0.469E+01
   -.128E+03 -.390E+02 0.781E+02   0.130E+03 0.378E+02 -.742E+02   -.218E+01 0.118E+01 -.408E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.290E+00 -.168E+01 0.457E+01
   0.311E+01 0.923E+02 0.559E+02   -.310E+01 -.928E+02 -.563E+02   -.103E-01 0.585E+00 0.393E+00
   -.152E+03 -.396E+02 0.108E+03   0.155E+03 0.399E+02 -.105E+03   -.359E+01 -.354E+00 -.265E+01
   0.987E+02 -.769E+02 0.618E+02   -.980E+02 0.767E+02 -.615E+02   -.734E+00 0.266E+00 -.302E+00
   -.924E+02 0.204E+02 0.398E+02   0.907E+02 -.223E+02 -.367E+02   0.187E+01 0.197E+01 -.319E+01
   -.163E+03 0.157E+02 -.226E+03   0.167E+03 -.408E+02 0.240E+03   -.399E+01 0.252E+02 -.145E+02
   -.134E+03 0.217E+01 -.297E+03   0.134E+03 -.309E+02 0.312E+03   -.740E+00 0.288E+02 -.153E+02
   0.211E+03 -.131E+03 -.357E+03   -.203E+03 0.143E+03 0.383E+03   -.775E+01 -.114E+02 -.262E+02
   -.243E+03 -.235E+02 0.253E+03   0.264E+03 0.246E+02 -.261E+03   -.212E+02 -.112E+01 0.755E+01
   0.260E+03 -.443E+02 0.306E+03   -.269E+03 0.731E+02 -.317E+03   0.860E+01 -.289E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.746E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.979E+01 0.102E+01
   0.454E+02 -.202E+03 -.264E+03   -.248E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.153E+03 -.195E+02 0.208E+03   -.155E+03 0.440E+02 -.223E+03   0.266E+01 -.246E+02 0.157E+02
   0.127E+03 -.271E+01 0.298E+03   -.128E+03 0.317E+02 -.314E+03   0.108E+01 -.291E+02 0.162E+02
   -.144E+03 0.274E+02 -.598E+02   0.149E+03 -.570E+02 0.649E+02   -.574E+01 0.297E+02 -.509E+01
   -.218E+03 0.208E+02 0.184E+03   0.237E+03 -.176E+02 -.185E+03   -.199E+02 -.324E+01 0.101E+01
   0.230E+03 -.769E+02 -.149E+03   -.249E+03 0.760E+02 0.146E+03   0.190E+02 0.857E+00 0.323E+01
   -.149E+03 0.145E+03 0.270E+03   0.139E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.250E+02 -.210E+03   -.235E+03 -.260E+02 0.218E+03   0.212E+02 0.973E+00 -.792E+01
   -.314E+02 0.209E+03 0.252E+03   0.104E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.131E+03   0.271E+02 -.102E+02 -.353E+00
   -.188E+03 0.145E+03 0.339E+03   0.181E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.190E+03 -.278E+03 0.805E+02   0.182E+03 0.308E+03 -.726E+02   0.751E+01 -.297E+02 -.797E+01
   -.172E+03 -.296E+03 0.278E+02   0.165E+03 0.329E+03 -.219E+02   0.772E+01 -.332E+02 -.585E+01
   0.402E+03 -.555E+02 -.321E+02   -.430E+03 0.415E+02 0.457E+02   0.280E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.817E+02 -.365E+03 0.237E+03   0.666E+02 0.392E+03 -.237E+03   0.152E+02 -.273E+02 0.419E-01
   0.388E+03 -.181E+03 0.246E+02   -.415E+03 0.181E+03 -.951E+01   0.271E+02 0.610E+00 -.151E+02
   -.179E+03 0.140E+03 -.243E+03   0.189E+03 -.148E+03 0.254E+03   -.999E+01 0.845E+01 -.111E+02
   0.409E+03 -.185E+03 0.773E+02   -.440E+03 0.181E+03 -.689E+02   0.320E+02 0.466E+01 -.841E+01
   -.644E+02 0.287E+03 0.314E+02   0.850E+02 -.292E+03 -.160E+02   -.207E+02 0.469E+01 -.154E+02
   0.189E+03 -.322E+03 0.172E+03   -.201E+03 0.334E+03 -.184E+03   0.119E+02 -.124E+02 0.118E+02
   -.347E+03 0.245E+03 -.889E+02   0.378E+03 -.243E+03 0.774E+02   -.314E+02 -.157E+01 0.115E+02
   0.168E+03 -.242E+03 0.192E+03   -.175E+03 0.252E+03 -.206E+03   0.683E+01 -.106E+02 0.141E+02
   0.657E+02 -.284E+03 -.575E+02   -.863E+02 0.288E+03 0.430E+02   0.207E+02 -.415E+01 0.146E+02
   -.410E+03 0.522E+02 0.116E+02   0.437E+03 -.378E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.208E+02   0.412E+03 -.205E+03 -.377E+02   -.271E+02 0.592E-01 0.170E+02
   0.183E+03 0.341E+03 -.472E+02   -.167E+03 -.369E+03 0.469E+02   -.163E+02 0.276E+02 0.384E+00
   0.158E+03 0.282E+03 -.122E+03   -.150E+03 -.314E+03 0.116E+03   -.776E+01 0.314E+02 0.594E+01
   0.161E+03 0.307E+03 -.520E+02   -.152E+03 -.340E+03 0.474E+02   -.852E+01 0.326E+02 0.464E+01
   0.700E+02 -.141E+03 -.331E+03   -.482E+02 0.147E+03 0.355E+03   -.219E+02 -.621E+01 -.239E+02
   0.514E+02 -.222E+03 -.365E+03   -.284E+02 0.233E+03 0.386E+03   -.231E+02 -.108E+02 -.210E+02
   0.842E+02 0.102E+03 -.335E+03   -.948E+02 -.807E+02 0.353E+03   0.107E+02 -.215E+02 -.180E+02
   -.200E+02 0.277E+03 0.360E+03   -.345E+01 -.293E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.879E+02 0.106E+03 0.292E+03   0.669E+02 -.112E+03 -.317E+03   0.211E+02 0.602E+01 0.246E+02
   0.145E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.881E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.110E+03 0.328E+03   0.123E+03 0.890E+02 -.346E+03   -.122E+02 0.206E+02 0.187E+02
   -.349E+01 -.293E+03 -.245E+03   0.260E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.510E+02 0.247E+03 0.348E+03   0.279E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.886E+02 0.400E+03   -.232E+03 0.858E+02 -.422E+03   0.119E+02 0.280E+01 0.217E+02
   -.660E+02 0.367E+02 -.492E+03   0.736E+02 -.347E+02 0.513E+03   -.757E+01 -.191E+01 -.207E+02
   0.209E+03 -.777E+02 0.345E+03   -.219E+03 0.758E+02 -.360E+03   0.104E+02 0.190E+01 0.151E+02
   0.188E+03 -.249E+02 0.280E+03   -.184E+03 0.454E+02 -.302E+03   -.381E+01 -.206E+02 0.225E+02
   -.184E+03 0.169E+02 -.300E+03   0.179E+03 -.366E+02 0.323E+03   0.447E+01 0.197E+02 -.227E+02
   -.235E+03 0.990E+02 -.377E+03   0.247E+03 -.963E+02 0.400E+03   -.120E+02 -.263E+01 -.223E+02
   0.135E+03 -.245E+03 -.980E+02   -.140E+03 0.258E+03 0.779E+02   0.439E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.211E+03   -.141E+03 0.303E+03 0.203E+03   0.561E+01 -.169E+02 0.750E+01
   0.147E+03 0.282E+03 -.711E+02   -.147E+03 -.298E+03 0.451E+02   0.626E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.599E+02   0.323E+03 0.233E+03 -.671E+02   -.177E+02 -.122E+00 0.720E+01
   0.171E+03 0.362E+03 0.157E+02   -.175E+03 -.388E+03 -.393E+02   0.435E+01 0.260E+02 0.237E+02
   0.978E+02 0.275E+03 -.508E+02   -.973E+02 -.298E+03 0.282E+02   -.462E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.404E+03 -.877E+02 0.839E+02   -.255E+02 0.821E+01 0.183E+02
   -.426E+03 0.507E+02 0.123E+03   0.444E+03 -.548E+02 -.130E+03   -.173E+02 0.412E+01 0.678E+01
   0.812E+02 -.374E+03 -.141E+03   -.790E+02 0.398E+03 0.133E+03   -.225E+01 -.241E+02 0.790E+01
   0.405E+03 -.592E+02 -.108E+03   -.423E+03 0.634E+02 0.115E+03   0.182E+02 -.421E+01 -.727E+01
   0.219E+02 0.340E+03 0.189E+03   -.223E+02 -.357E+03 -.181E+03   0.405E+00 0.172E+02 -.767E+01
   0.543E+03 -.607E+01 -.396E+02   -.568E+03 0.843E+01 0.466E+02   0.256E+02 -.236E+01 -.696E+01
   0.377E+03 -.703E+02 0.731E+02   -.402E+03 0.776E+02 -.546E+02   0.251E+02 -.729E+01 -.186E+02
   -.136E+03 0.231E+03 0.661E+02   0.138E+03 -.244E+03 -.457E+02   -.290E+01 0.124E+02 -.206E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.598E+01 0.157E+02 -.778E+01
   -.164E+03 -.370E+03 -.268E+01   0.168E+03 0.397E+03 0.263E+02   -.423E+01 -.273E+02 -.237E+02
   -.857E+02 -.281E+03 -.191E+01   0.855E+02 0.306E+03 0.247E+02   0.220E+00 -.242E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.107E+00 -.155E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.912E+01 0.216E+00 -.505E+01   -.966E-12 0.171E-12 -.107E-11   0.887E+01 -.798E-01 0.539E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87218      5.85432      9.74907         0.028915      0.000488     -0.009497
      1.55231      5.21168     11.33514         0.009460     -0.005450     -0.012408
      8.40132      1.30964      6.44434         0.008442      0.000010      0.002397
     -1.48101     10.64329      8.25678         0.004255     -0.002275     -0.009674
      5.40374      6.71407      3.31666        -0.011859     -0.006293     -0.002834
     -3.00394      7.97576      8.14544        -0.005850     -0.003698      0.029656
      3.74616      4.05227      3.36524         0.017954     -0.024265      0.009221
      3.17758      7.83616     11.28231        -0.004392     -0.006573     -0.002513
      9.91137      3.97020      6.58272        -0.000762      0.002906     -0.014052
     -3.63139     11.81866     13.14223         0.000131     -0.007770      0.014973
     -1.51133      2.73672     13.06469        -0.009548     -0.000662     -0.000850
      5.39319      9.15987     13.17174         0.012590      0.009922     -0.008826
      8.45987      9.18820      1.63168         0.007722     -0.005770     -0.008757
      1.57329      2.77080      1.45104        -0.001991     -0.015249     -0.004912
     10.59202      0.09765      1.55090         0.000674      0.003988      0.003153
     -1.50785      5.24292      8.20073        -0.009658      0.014252     -0.014139
      3.12031      7.82555      8.21071        -0.003232      0.010304      0.014617
      9.97150      3.92339      3.41888        -0.010631     -0.006884      0.006748
      5.29227      1.31884      3.41203        -0.003591     -0.020517     -0.014152
      1.66479     10.61524     11.25301         0.001200      0.007554     -0.015263
     -3.02206      8.00155     11.29614        -0.009153      0.005832     -0.004981
      8.41355      6.70107      6.51261         0.026258     -0.019710     -0.012013
      3.74517      4.08332      6.36928         0.027808      0.002654     -0.001579
     -1.49313      2.67723      1.61098        -0.001514      0.007120      0.009228
     -1.41506     10.69917     11.38333        -0.003106     -0.007491     -0.005076
     -1.46198      5.26752     11.40696        -0.003812      0.027805      0.007009
      5.34087      1.30747      6.49234         0.008881     -0.012814     -0.022501
      5.40055      9.13951      1.63299         0.000591     -0.008890     -0.007175
      5.38266      6.78133      6.37936        -0.007298     -0.001308     -0.003728
     -3.68165     11.77251      1.54471         0.011550      0.000314     -0.002500
      1.51153      5.18442      8.20970         0.000081      0.011074     -0.002299
      1.58101     10.65123      8.19910        -0.005169      0.006653      0.006579
      8.37183      1.23447      3.31085        -0.019809      0.001226     -0.002710
      8.45786      9.23293     13.07872         0.011632     -0.003219     -0.011080
      8.41616      6.65089      3.29151         0.004035     -0.015208     -0.020940
     10.63646      0.14729     13.13833        -0.006098     -0.007525     -0.004237
      1.53937      2.76611     12.99272         0.012890     -0.008564     -0.002893
     11.76200      1.32195      1.92734         0.012311      0.027266      0.005712
     -1.87998      9.29547     11.69215         0.007402      0.013846      0.005896
      0.03281      5.44042     11.88377        -0.047019     -0.001683     -0.005454
     -1.81480      6.91192      7.96968        -0.021841      0.025652      0.011870
      1.84290      6.65613      7.97785         0.006068     -0.017757      0.001674
      6.83408      1.56109      6.85779        -0.004083      0.006899      0.001741
      4.92698     10.85469     13.16276        -0.015265      0.026754      0.010199
      6.80084      9.47848      2.12611        -0.009398     -0.000303     -0.003911
     -4.77050     10.57352     12.73817        -0.017917     -0.033072     -0.000987
      8.82409      2.64002      2.98784        -0.006785     -0.021737      0.001968
      4.99738      5.31430      6.47018         0.007358      0.026285      0.005893
      4.94689      2.97479      3.38027        -0.016679      0.020040      0.013038
      2.04038      8.96133     11.16366        -0.000561     -0.030185      0.003586
      0.09008     10.37090      7.84250         0.037135      0.005242      0.010882
      8.72773      5.03592      6.75936         0.001545     -0.005105     -0.016190
      0.12988      2.42063     12.52781         0.005117     -0.001020      0.002842
      2.03904      1.07440      1.48498        -0.002532     -0.000505     -0.008054
      6.92812      6.44847      2.79811         0.029948     -0.000298      0.006242
     11.34697      3.76021      2.36910         0.024381     -0.021566     -0.021240
     -2.27339     11.74910     12.05556         0.008383      0.003739     -0.003123
     -2.07298      4.14769     12.23181         0.009249      0.004904     -0.000868
     11.14406      4.19781      7.55444        -0.008405     -0.001446     -0.005550
      4.32163      7.70021      6.96784         0.010134     -0.010357     -0.009211
      4.84232      0.25115      7.50912        -0.007049      0.003958      0.010176
      4.32008      8.17173     12.32381        -0.020842     -0.004217     -0.009265
      4.81276      8.00749      2.51996        -0.000459      0.011490     -0.004862
      4.25097      0.33043      2.45848        -0.011679      0.003619     -0.007530
     -4.23930      7.74626      7.17089         0.023646     -0.000423      0.012768
      2.12299      3.86378     12.05198        -0.001169     -0.015937      0.001242
      2.67428      3.78271      2.22387         0.010183      0.003552      0.012132
      2.70062     11.57408     12.23163         0.033240      0.000482      0.033535
      9.01623      7.78569      2.47715        -0.009500     -0.006489      0.002602
      2.07969     11.68186      7.16050        -0.010796     -0.008884      0.011249
      2.55740      4.26111      7.62347        -0.025145      0.018965      0.031864
     -4.37856      8.11948     12.36971        -0.024781      0.028610      0.026802
      9.25493      0.18673      2.66094        -0.010240      0.010578      0.016948
     -0.05355      2.83332      2.07199        -0.022532     -0.001012     -0.001903
      0.02844     10.89663     11.78244         0.005734      0.004867      0.007206
     -2.16182      6.55873     11.74242         0.026207     -0.040258     -0.005742
      0.14142      4.86169      7.68036         0.017853     -0.002597      0.004064
      2.37582      9.39810      7.99080        -0.010230      0.015583      0.001571
      4.56301      2.56115      6.72758        -0.000346     -0.016339     -0.002880
      7.02868      9.08845     12.57979         0.012815      0.001838      0.005757
      4.47782     10.31705      1.82492         0.001976     -0.011725     -0.010394
      2.45534      1.57888     12.83112        -0.021451      0.043366      0.008406
      9.14653      5.37880      2.94817        -0.014988      0.023050      0.006924
      6.73646      7.05379      6.98024        -0.031076     -0.000249     -0.009182
      6.93607      0.99716      2.90536         0.019094      0.002925      0.005153
     -2.36862      9.46679      7.74248        -0.014951     -0.018830      0.006936
      2.44487      6.44485     11.74673         0.021503      0.014092     -0.007300
      4.45839      5.49864      3.02737        -0.005648      0.005811      0.004863
     11.23533      1.46031     12.65074        -0.011910     -0.015952      0.005634
     -4.30257     10.47215      2.04210         0.001719      0.010295      0.001264
      9.28505      2.47680      6.98363        -0.003981     -0.002628      0.001659
     -1.59599      2.95074      0.11038        -0.002237     -0.010177      0.016224
     -1.53596     10.96549      9.84155        -0.001019      0.002795      0.008367
     -1.45377      4.92186      9.94548         0.002349     -0.002066      0.037568
      3.80702      7.59216      9.78645        -0.006691     -0.001603     -0.006870
      5.24167      0.73474      5.09870        -0.000349      0.007191      0.013305
      5.41160      8.62753      0.20987        -0.001082     -0.004050      0.017470
     -3.11418     11.58022      0.12952        -0.011474     -0.008518      0.023828
     10.37760      3.83700      5.05106        -0.002952     -0.002007      0.026132
      5.44447      7.18558      4.86608        -0.000092     -0.004740      0.016825
     -3.47363      8.10329      9.67555         0.011642      0.002798     -0.052847
      1.51312      4.90274      9.75015         0.015683      0.005742     -0.011923
      3.05976      4.13083      4.81704        -0.005582      0.008442     -0.021498
     10.07692      0.31746     14.55900         0.011196      0.001326     -0.049251
      8.52485      8.98761     14.58426         0.001358      0.011144     -0.006925
      8.48343      0.99758      4.85808         0.003374      0.005758     -0.009986
      1.68751     11.24499      9.58271        -0.005804     -0.013650     -0.033148
      1.53469      3.30764     14.40448        -0.004660      0.002863     -0.004145
      8.39527      6.98921      4.75467        -0.004996      0.003653     -0.011774
 -----------------------------------------------------------------------------------
    total drift:                               -0.254488      0.135795      0.340820


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97195089 eV

  energy  without entropy=    -1008.97195089  energy(sigma->0) =    -1008.97195089
 
 d Force = 0.7724501E-04[-0.181E-03, 0.335E-03]  d Energy =-0.1122407E-03 0.189E-03
 d Force = 0.4617774E+01[ 0.462E+01, 0.462E+01]  d Ewald  = 0.4387138E+01 0.231E+00


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


    POTLOK:  cpu time      2.3724: real time      2.3780


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


 stress matrix after NEB project (eV)
     -0.72703      0.06758     -0.03532
      0.06521     -0.89134     -0.07211
     -0.03520     -0.06983     -0.79077
  FORCES: max atom, RMS     0.054187    0.023901
  FORCE total and by dimension    0.249535    0.052847
  Stress total and by dimension    1.403479    0.891340


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


    WAVPRE:  cpu time      0.0211: real time      0.0213
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45306.85 KBytes
  max/ min on nodes  :       1551.33        991.56

    ORTHCH:  cpu time      0.1893: real time      0.1898
    POTLOK:  cpu time      2.3447: real time      2.3502
    EDDIAG:  cpu time      0.5004: real time      0.5016
     LOOP+:  cpu time    109.6991: real time    109.9708


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    TRIAL :  cpu time      2.8095: real time      2.8161
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8170: real time      2.8236

 eigenvalue-minimisations  :  2990
 total energy-change (2. order) :-0.3891547E-04  (-0.5389996E-02)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3302769 magnetization       0.0569847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65842.96927264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42297182
  PAW double counting   =     84547.73712935   -91981.83933146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.03454519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97198906 eV

  energy without entropy =    -1008.97198906  energy(sigma->0) =    -1008.97198906


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




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


    TRIAL :  cpu time      3.1613: real time      3.1687
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1626: real time      3.1702

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1400447E-03  (-0.1400458E-03)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3302769 magnetization       0.0569847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65842.96927264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42297182
  PAW double counting   =     84547.73712935   -91981.83933146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.03468524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97212910 eV

  energy without entropy =    -1008.97212910  energy(sigma->0) =    -1008.97212910


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




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


    TRIAL :  cpu time      2.5936: real time      2.5997
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5943: real time      2.6010

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) :-0.1466252E-04  (-0.1466214E-04)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3302769 magnetization       0.0569847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65842.96927264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42297182
  PAW double counting   =     84547.73712935   -91981.83933146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.03469990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97214377 eV

  energy without entropy =    -1008.97214377  energy(sigma->0) =    -1008.97214377


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




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


    TRIAL :  cpu time      1.8807: real time      1.8851
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8817: real time      1.8865

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1038978E-05  (-0.1038560E-05)
 number of electron     770.9999997 magnetization       1.0000000
 augmentation part      164.3302769 magnetization       0.0569847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65842.96927264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42297182
  PAW double counting   =     84547.73712935   -91981.83933146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.03470094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97214480 eV

  energy without entropy =    -1008.97214480  energy(sigma->0) =    -1008.97214480


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7452: real time      1.7493
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1709: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      1.9172: real time      1.9221

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.2803281E-06  (-0.2801415E-06)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3413524 magnetization       0.0575882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65842.96927264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42297182
  PAW double counting   =     84547.73712935   -91981.83933146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.03470122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97214509 eV

  energy without entropy =    -1008.97214509  energy(sigma->0) =    -1008.97214509


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5209: real time      0.5221
    SETDIJ:  cpu time      1.7592: real time      1.7633
    TRIAL :  cpu time      1.9498: real time      1.9546
    CORREC:  cpu time      3.2563: real time      3.2643
    CHARGE:  cpu time      0.1770: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      7.6638: real time      7.6830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1924242E-03  (-0.3637434E-04)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3427172 magnetization       0.0576341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65839.25236567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.20231671
  PAW double counting   =     84556.34555435   -91990.88250619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.09601092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97195266 eV

  energy without entropy =    -1008.97195266  energy(sigma->0) =    -1008.97195266


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4883: real time      0.4894
    SETDIJ:  cpu time      1.7833: real time      1.7875
    TRIAL :  cpu time      1.9088: real time      1.9136
    CORREC:  cpu time     12.9000: real time     12.9317
    CHARGE:  cpu time      0.1710: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time     17.2524: real time     17.2950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3403226E-04  (-0.5678556E-04)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3388699 magnetization       0.0581267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65839.59528024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21723828
  PAW double counting   =     84556.57542947   -91991.24535876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.63507450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97198669 eV

  energy without entropy =    -1008.97198669  energy(sigma->0) =    -1008.97198669


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5705: real time      0.5719
    SETDIJ:  cpu time      1.8246: real time      1.8289
    TRIAL :  cpu time      1.9295: real time      1.9344
    CORREC:  cpu time      3.2033: real time      3.2111
    CHARGE:  cpu time      0.1735: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      7.7027: real time      7.7215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8342206E-04  (-0.1136002E-03)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3421840 magnetization       0.0575613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65842.75621131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42711889
  PAW double counting   =     84551.23306183   -91985.38019372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.20673802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97190327 eV

  energy without entropy =    -1008.97190327  energy(sigma->0) =    -1008.97190327


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




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


    POTLOK:  cpu time      0.4902: real time      0.4913
    SETDIJ:  cpu time      1.8227: real time      1.8270
    TRIAL :  cpu time      2.0249: real time      2.0300
    CORREC:  cpu time      3.2161: real time      3.2240
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7110: real time      7.7303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1225784E-03  (-0.7136541E-04)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3479650 magnetization       0.0570921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65842.29060125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40138760
  PAW double counting   =     84551.28470691   -91985.51968679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.55889137
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97202585 eV

  energy without entropy =    -1008.97202585  energy(sigma->0) =    -1008.97202585


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4992: real time      0.5004
    SETDIJ:  cpu time      1.8400: real time      1.8444
    TRIAL :  cpu time      1.9383: real time      1.9431
    CORREC:  cpu time      3.2357: real time      3.2436
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.6699: real time      7.6887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7515223E-04  (-0.2769130E-04)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3487544 magnetization       0.0571987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65841.99018713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37805466
  PAW double counting   =     84551.96352689   -91986.49515077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.53940370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97210100 eV

  energy without entropy =    -1008.97210100  energy(sigma->0) =    -1008.97210100


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




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


    POTLOK:  cpu time      0.4850: real time      0.4861
    SETDIJ:  cpu time      1.8343: real time      1.8386
    TRIAL :  cpu time      1.8699: real time      1.8747
    CORREC:  cpu time      3.2692: real time      3.2772
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.6161: real time      7.6349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1537614E-04  (-0.8702449E-05)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3479368 magnetization       0.0573398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65841.61315334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35489358
  PAW double counting   =     84552.42354648   -91986.99578137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.85268078
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97211638 eV

  energy without entropy =    -1008.97211638  energy(sigma->0) =    -1008.97211638


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4885: real time      0.4896
    SETDIJ:  cpu time      1.8192: real time      1.8235
    TRIAL :  cpu time      1.9244: real time      1.9293
    CORREC:  cpu time      3.2139: real time      3.2217
    EDDIAG:  cpu time      0.4988: real time      0.5000
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      8.0992: real time      8.1193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7141338E-05  (-0.2940399E-05)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3469632 magnetization       0.0574158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.21178314
  Ewald energy   TEWEN  =     -3611.77756568
  -Hartree energ DENC   =    -65841.46927826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34544777
  PAW double counting   =     84552.71128056   -91987.26647326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.00414511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97210924 eV

  energy without entropy =    -1008.97210924  energy(sigma->0) =    -1008.97210924


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


  average scaling for gradient   0.6089


 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 -86.1227       2 -53.9179       3 -54.1883       4 -54.2179       5 -53.7711
       6 -51.7286       7 -51.9363       8 -52.4431       9 -51.6643      10-105.9973
      11-105.9011      12-105.5093      13-105.8893      14-105.4027      15-106.0234
      16-104.7424      17-106.0147      18-105.3431      19-105.6641      20-105.8138
      21-105.3280      22-104.7914      23-105.6282      24 -84.9031      25 -85.5228
      26 -85.1930      27 -86.0283      28 -85.4209      29 -85.2388      30 -85.0282
      31 -85.2647      32 -86.1330      33 -85.5079      34 -84.9040      35 -85.2038
      36 -85.0752      37 -85.4184      38-125.2997      39-125.5183      40-126.2100
      41-123.5363      42-125.4827      43-126.8063      44-125.2942      45-125.5745
      46-125.2973      47-125.4939      48-125.3872      49-123.9418      50-124.3077
      51-126.8643      52-123.4749      53-125.5635      54-125.2525      55-126.2194
      56-125.0555      57-125.5759      58-125.3442      59-123.4219      60-125.4867
      61-126.7352      62-124.1530      63-126.2345      64-125.3366      65-123.4565
      66-126.2689      67-123.8163      68-125.4193      69-125.3598      70-126.7845
      71-125.3946      72-125.0481      73-125.6010      74-125.0513      75-125.5762
      76-125.3117      77-125.0516      78-126.0751      79-125.8715      80-125.0799
      81-125.6647      82-125.6521      83-125.3060      84-125.0661      85-125.5156
      86-125.0996      87-125.2970      88-125.0742      89-125.2962      90-125.2781
      91-125.0708      92-125.2964      93-126.6204      94-125.1630      95-124.8807
      96-125.8849      97-125.4661      98-125.3215      99-123.6695     100-126.1888
     101-123.6768     102-126.3174     103-123.7559     104-125.3513     105-125.3035
     106-126.5999     107-125.9616     108-125.4173     109-125.1633
 
 
 
 E-fermi :   1.7344     XC(G=0):  -6.4998     alpha+bet : -5.9176

 Fermi energy:         1.7344099684

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1648      1.00000
      2    -140.1343      1.00000
      3    -139.8642      1.00000
      4    -139.7158      1.00000
      5    -138.3797      1.00000
      6    -137.8716      1.00000
      7    -137.6627      1.00000
      8    -137.6006      1.00000
      9    -113.5171      1.00000
     10    -106.8482      1.00000
     11    -106.8414      1.00000
     12    -106.8215      1.00000
     13    -106.7243      1.00000
     14    -106.7138      1.00000
     15    -106.6379      1.00000
     16    -106.4877      1.00000
     17    -106.4525      1.00000
     18    -106.3332      1.00000
     19    -106.2254      1.00000
     20    -106.1672      1.00000
     21    -106.1509      1.00000
     22    -105.6149      1.00000
     23    -105.5655      1.00000
     24     -94.4172      1.00000
     25     -94.3970      1.00000
     26     -94.3841      1.00000
     27     -94.3705      1.00000
     28     -94.3344      1.00000
     29     -94.3026      1.00000
     30     -94.1058      1.00000
     31     -94.0942      1.00000
     32     -94.0485      1.00000
     33     -93.9541      1.00000
     34     -93.9437      1.00000
     35     -93.8990      1.00000
     36     -92.6198      1.00000
     37     -92.5952      1.00000
     38     -92.5725      1.00000
     39     -92.1214      1.00000
     40     -92.0752      1.00000
     41     -92.0631      1.00000
     42     -91.9236      1.00000
     43     -91.8611      1.00000
     44     -91.8582      1.00000
     45     -91.8506      1.00000
     46     -91.7974      1.00000
     47     -91.7871      1.00000
     48     -69.4868      1.00000
     49     -69.4256      1.00000
     50     -69.3561      1.00000
     51     -66.5887      1.00000
     52     -66.5887      1.00000
     53     -66.5757      1.00000
     54     -66.5708      1.00000
     55     -66.5670      1.00000
     56     -66.5601      1.00000
     57     -66.5497      1.00000
     58     -66.5485      1.00000
     59     -66.5429      1.00000
     60     -66.4645      1.00000
     61     -66.4584      1.00000
     62     -66.4575      1.00000
     63     -66.4451      1.00000
     64     -66.4378      1.00000
     65     -66.4249      1.00000
     66     -66.3931      1.00000
     67     -66.3660      1.00000
     68     -66.3403      1.00000
     69     -66.2425      1.00000
     70     -66.2193      1.00000
     71     -66.2057      1.00000
     72     -66.1935      1.00000
     73     -66.1869      1.00000
     74     -66.1438      1.00000
     75     -66.0883      1.00000
     76     -66.0689      1.00000
     77     -66.0289      1.00000
     78     -65.9818      1.00000
     79     -65.9646      1.00000
     80     -65.9240      1.00000
     81     -65.9172      1.00000
     82     -65.9071      1.00000
     83     -65.9014      1.00000
     84     -65.8856      1.00000
     85     -65.8617      1.00000
     86     -65.8465      1.00000
     87     -65.3858      1.00000
     88     -65.3423      1.00000
     89     -65.3344      1.00000
     90     -65.3018      1.00000
     91     -65.2946      1.00000
     92     -65.2525      1.00000
     93     -25.6550      1.00000
     94     -25.3350      1.00000
     95     -24.9574      1.00000
     96     -24.9506      1.00000
     97     -24.9263      1.00000
     98     -24.8642      1.00000
     99     -24.6669      1.00000
    100     -24.6373      1.00000
    101     -24.5200      1.00000
    102     -24.4924      1.00000
    103     -24.3322      1.00000
    104     -24.2979      1.00000
    105     -24.1786      1.00000
    106     -24.1570      1.00000
    107     -23.8948      1.00000
    108     -23.3342      1.00000
    109     -23.2868      1.00000
    110     -23.1582      1.00000
    111     -23.1164      1.00000
    112     -22.9393      1.00000
    113     -22.8664      1.00000
    114     -22.8309      1.00000
    115     -22.7138      1.00000
    116     -22.6018      1.00000
    117     -22.5701      1.00000
    118     -22.5431      1.00000
    119     -22.4770      1.00000
    120     -22.4338      1.00000
    121     -22.3753      1.00000
    122     -22.3309      1.00000
    123     -22.2876      1.00000
    124     -22.2454      1.00000
    125     -22.2375      1.00000
    126     -22.2242      1.00000
    127     -22.1923      1.00000
    128     -22.1671      1.00000
    129     -22.1357      1.00000
    130     -22.1067      1.00000
    131     -22.0154      1.00000
    132     -21.9903      1.00000
    133     -21.9714      1.00000
    134     -21.9665      1.00000
    135     -21.9589      1.00000
    136     -21.9556      1.00000
    137     -21.9415      1.00000
    138     -21.9350      1.00000
    139     -21.9057      1.00000
    140     -21.8994      1.00000
    141     -21.8734      1.00000
    142     -21.8553      1.00000
    143     -21.8390      1.00000
    144     -21.7978      1.00000
    145     -21.7956      1.00000
    146     -21.7664      1.00000
    147     -21.7404      1.00000
    148     -21.7377      1.00000
    149     -21.7121      1.00000
    150     -21.6840      1.00000
    151     -21.6630      1.00000
    152     -21.6368      1.00000
    153     -21.3222      1.00000
    154     -20.7353      1.00000
    155     -20.6776      1.00000
    156     -20.5353      1.00000
    157     -20.4241      1.00000
    158     -20.3820      1.00000
    159     -20.0349      1.00000
    160     -19.9657      1.00000
    161     -19.7972      1.00000
    162     -19.7444      1.00000
    163     -19.6928      1.00000
    164     -19.5277      1.00000
    165     -14.0819      1.00000
    166     -13.2755      1.00000
    167     -13.2267      1.00000
    168     -13.1331      1.00000
    169     -12.9957      1.00000
    170     -12.5822      1.00000
    171     -12.1722      1.00000
    172     -12.1156      1.00000
    173     -12.0680      1.00000
    174     -12.0123      1.00000
    175     -11.7968      1.00000
    176     -11.7893      1.00000
    177     -11.7516      1.00000
    178     -11.5008      1.00000
    179     -11.3860      1.00000
    180     -10.8036      1.00000
    181     -10.7921      1.00000
    182     -10.7705      1.00000
    183     -10.6860      1.00000
    184     -10.4601      1.00000
    185     -10.2862      1.00000
    186     -10.2378      1.00000
    187     -10.1946      1.00000
    188     -10.1343      1.00000
    189     -10.0158      1.00000
    190      -9.9814      1.00000
    191      -9.9325      1.00000
    192      -9.8563      1.00000
    193      -9.7575      1.00000
    194      -9.7324      1.00000
    195      -9.6966      1.00000
    196      -9.5486      1.00000
    197      -9.5196      1.00000
    198      -9.4982      1.00000
    199      -9.3931      1.00000
    200      -9.3396      1.00000
    201      -9.2947      1.00000
    202      -9.2456      1.00000
    203      -9.1499      1.00000
    204      -9.1346      1.00000
    205      -9.0723      1.00000
    206      -9.0200      1.00000
    207      -8.9839      1.00000
    208      -8.9100      1.00000
    209      -8.8920      1.00000
    210      -8.8658      1.00000
    211      -8.8411      1.00000
    212      -8.8287      1.00000
    213      -8.8051      1.00000
    214      -8.7726      1.00000
    215      -8.7120      1.00000
    216      -8.6402      1.00000
    217      -8.5707      1.00000
    218      -8.5313      1.00000
    219      -8.4969      1.00000
    220      -8.4468      1.00000
    221      -8.4246      1.00000
    222      -8.4037      1.00000
    223      -8.2733      1.00000
    224      -8.2191      1.00000
    225      -7.9761      1.00000
    226      -7.9339      1.00000
    227      -7.6177      1.00000
    228      -7.5928      1.00000
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    520       9.4666      0.00000
 Fermi energy:         1.7344099684

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1647      1.00000
      2    -140.1343      1.00000
      3    -139.8641      1.00000
      4    -139.7159      1.00000
      5    -138.3796      1.00000
      6    -137.8716      1.00000
      7    -137.6627      1.00000
      8    -137.6006      1.00000
      9    -113.3753      1.00000
     10    -106.8482      1.00000
     11    -106.8411      1.00000
     12    -106.8215      1.00000
     13    -106.7243      1.00000
     14    -106.7138      1.00000
     15    -106.6378      1.00000
     16    -106.4877      1.00000
     17    -106.4524      1.00000
     18    -106.3332      1.00000
     19    -106.2254      1.00000
     20    -106.1672      1.00000
     21    -106.1509      1.00000
     22    -105.6149      1.00000
     23    -105.5655      1.00000
     24     -94.4172      1.00000
     25     -94.3969      1.00000
     26     -94.3841      1.00000
     27     -94.3705      1.00000
     28     -94.3344      1.00000
     29     -94.3026      1.00000
     30     -94.1058      1.00000
     31     -94.0944      1.00000
     32     -94.0485      1.00000
     33     -93.9541      1.00000
     34     -93.9436      1.00000
     35     -93.8990      1.00000
     36     -92.6193      1.00000
     37     -92.5952      1.00000
     38     -92.5723      1.00000
     39     -92.1214      1.00000
     40     -92.0752      1.00000
     41     -92.0632      1.00000
     42     -91.9236      1.00000
     43     -91.8610      1.00000
     44     -91.8582      1.00000
     45     -91.8506      1.00000
     46     -91.7974      1.00000
     47     -91.7871      1.00000
     48     -69.3099      1.00000
     49     -69.2758      1.00000
     50     -69.2236      1.00000
     51     -66.5887      1.00000
     52     -66.5883      1.00000
     53     -66.5757      1.00000
     54     -66.5703      1.00000
     55     -66.5670      1.00000
     56     -66.5601      1.00000
     57     -66.5489      1.00000
     58     -66.5485      1.00000
     59     -66.5429      1.00000
     60     -66.4645      1.00000
     61     -66.4584      1.00000
     62     -66.4575      1.00000
     63     -66.4451      1.00000
     64     -66.4378      1.00000
     65     -66.4249      1.00000
     66     -66.3930      1.00000
     67     -66.3660      1.00000
     68     -66.3402      1.00000
     69     -66.2425      1.00000
     70     -66.2193      1.00000
     71     -66.2057      1.00000
     72     -66.1935      1.00000
     73     -66.1869      1.00000
     74     -66.1437      1.00000
     75     -66.0883      1.00000
     76     -66.0689      1.00000
     77     -66.0289      1.00000
     78     -65.9818      1.00000
     79     -65.9646      1.00000
     80     -65.9240      1.00000
     81     -65.9172      1.00000
     82     -65.9071      1.00000
     83     -65.9014      1.00000
     84     -65.8856      1.00000
     85     -65.8617      1.00000
     86     -65.8465      1.00000
     87     -65.3858      1.00000
     88     -65.3423      1.00000
     89     -65.3344      1.00000
     90     -65.3017      1.00000
     91     -65.2946      1.00000
     92     -65.2525      1.00000
     93     -25.6547      1.00000
     94     -25.3346      1.00000
     95     -24.9570      1.00000
     96     -24.9499      1.00000
     97     -24.9260      1.00000
     98     -24.8641      1.00000
     99     -24.6646      1.00000
    100     -24.6357      1.00000
    101     -24.5188      1.00000
    102     -24.4906      1.00000
    103     -24.3321      1.00000
    104     -24.2979      1.00000
    105     -24.1785      1.00000
    106     -24.1570      1.00000
    107     -23.8947      1.00000
    108     -23.3336      1.00000
    109     -23.2867      1.00000
    110     -23.1561      1.00000
    111     -23.1155      1.00000
    112     -22.9384      1.00000
    113     -22.8663      1.00000
    114     -22.8307      1.00000
    115     -22.7128      1.00000
    116     -22.5999      1.00000
    117     -22.5684      1.00000
    118     -22.5424      1.00000
    119     -22.4747      1.00000
    120     -22.4317      1.00000
    121     -22.3750      1.00000
    122     -22.3308      1.00000
    123     -22.2747      1.00000
    124     -22.2435      1.00000
    125     -22.2359      1.00000
    126     -22.2236      1.00000
    127     -22.1922      1.00000
    128     -22.1670      1.00000
    129     -22.1355      1.00000
    130     -22.1000      1.00000
    131     -22.0142      1.00000
    132     -21.9897      1.00000
    133     -21.9707      1.00000
    134     -21.9655      1.00000
    135     -21.9588      1.00000
    136     -21.9508      1.00000
    137     -21.9408      1.00000
    138     -21.9348      1.00000
    139     -21.9032      1.00000
    140     -21.8993      1.00000
    141     -21.8732      1.00000
    142     -21.8548      1.00000
    143     -21.8389      1.00000
    144     -21.7975      1.00000
    145     -21.7939      1.00000
    146     -21.7636      1.00000
    147     -21.7402      1.00000
    148     -21.7377      1.00000
    149     -21.7119      1.00000
    150     -21.6840      1.00000
    151     -21.6630      1.00000
    152     -21.6367      1.00000
    153     -21.2657      1.00000
    154     -20.7351      1.00000
    155     -20.6410      1.00000
    156     -20.5352      1.00000
    157     -20.4240      1.00000
    158     -20.3778      1.00000
    159     -20.0349      1.00000
    160     -19.9653      1.00000
    161     -19.7971      1.00000
    162     -19.7442      1.00000
    163     -19.6927      1.00000
    164     -19.5275      1.00000
    165     -14.0814      1.00000
    166     -13.2740      1.00000
    167     -13.2264      1.00000
    168     -13.1323      1.00000
    169     -12.9951      1.00000
    170     -12.5815      1.00000
    171     -12.1711      1.00000
    172     -12.1152      1.00000
    173     -12.0675      1.00000
    174     -12.0106      1.00000
    175     -11.7966      1.00000
    176     -11.7889      1.00000
    177     -11.7512      1.00000
    178     -11.5006      1.00000
    179     -11.3859      1.00000
    180     -10.8027      1.00000
    181     -10.7901      1.00000
    182     -10.7700      1.00000
    183     -10.6854      1.00000
    184     -10.4583      1.00000
    185     -10.2843      1.00000
    186     -10.2362      1.00000
    187     -10.1934      1.00000
    188     -10.1336      1.00000
    189     -10.0150      1.00000
    190      -9.9806      1.00000
    191      -9.9303      1.00000
    192      -9.8551      1.00000
    193      -9.7569      1.00000
    194      -9.7316      1.00000
    195      -9.6950      1.00000
    196      -9.5479      1.00000
    197      -9.5186      1.00000
    198      -9.4976      1.00000
    199      -9.3922      1.00000
    200      -9.3392      1.00000
    201      -9.2936      1.00000
    202      -9.2440      1.00000
    203      -9.1482      1.00000
    204      -9.1340      1.00000
    205      -9.0715      1.00000
    206      -9.0188      1.00000
    207      -8.9834      1.00000
    208      -8.9088      1.00000
    209      -8.8916      1.00000
    210      -8.8653      1.00000
    211      -8.8390      1.00000
    212      -8.8283      1.00000
    213      -8.8049      1.00000
    214      -8.7724      1.00000
    215      -8.7118      1.00000
    216      -8.6397      1.00000
    217      -8.5701      1.00000
    218      -8.5302      1.00000
    219      -8.4957      1.00000
    220      -8.4458      1.00000
    221      -8.4242      1.00000
    222      -8.4025      1.00000
    223      -8.2720      1.00000
    224      -8.2187      1.00000
    225      -7.9542      1.00000
    226      -7.9316      1.00000
    227      -7.6095      1.00000
    228      -7.5921      1.00000
    229      -7.3961      1.00000
    230      -7.3672      1.00000
    231      -7.3474      1.00000
    232      -7.3090      1.00000
    233      -7.1567      1.00000
    234      -7.1287      1.00000
    235      -7.0841      1.00000
    236      -7.0301      1.00000
    237      -6.9962      1.00000
    238      -6.9459      1.00000
    239      -6.8306      1.00000
    240      -6.7925      1.00000
    241      -6.7328      1.00000
    242      -6.7004      1.00000
    243      -6.6390      1.00000
    244      -6.6296      1.00000
    245      -6.6048      1.00000
    246      -6.5579      1.00000
    247      -6.5426      1.00000
    248      -6.5145      1.00000
    249      -6.5125      1.00000
    250      -6.4763      1.00000
    251      -6.4729      1.00000
    252      -6.4449      1.00000
    253      -6.4057      1.00000
    254      -6.3826      1.00000
    255      -6.3667      1.00000
    256      -6.3589      1.00000
    257      -6.3396      1.00000
    258      -6.3002      1.00000
    259      -6.2812      1.00000
    260      -6.2615      1.00000
    261      -6.2371      1.00000
    262      -6.1516      1.00000
    263      -6.1221      1.00000
    264      -6.0851      1.00000
    265      -6.0771      1.00000
    266      -5.9528      1.00000
    267      -5.9245      1.00000
    268      -5.8710      1.00000
    269      -5.8503      1.00000
    270      -5.8385      1.00000
    271      -5.8295      1.00000
    272      -5.8090      1.00000
    273      -5.7922      1.00000
    274      -5.7737      1.00000
    275      -5.7344      1.00000
    276      -5.7041      1.00000
    277      -5.6800      1.00000
    278      -5.5665      1.00000
    279      -5.5033      1.00000
    280      -5.4817      1.00000
    281      -5.4549      1.00000
    282      -5.4317      1.00000
    283      -5.4293      1.00000
    284      -5.3931      1.00000
    285      -5.3776      1.00000
    286      -5.3463      1.00000
    287      -5.3419      1.00000
    288      -5.3305      1.00000
    289      -5.3130      1.00000
    290      -5.2883      1.00000
    291      -5.2661      1.00000
    292      -5.2413      1.00000
    293      -5.2304      1.00000
    294      -5.1853      1.00000
    295      -5.1529      1.00000
    296      -5.1463      1.00000
    297      -5.1223      1.00000
    298      -5.1131      1.00000
    299      -5.1011      1.00000
    300      -5.0926      1.00000
    301      -5.0849      1.00000
    302      -5.0719      1.00000
    303      -5.0515      1.00000
    304      -5.0262      1.00000
    305      -5.0141      1.00000
    306      -4.9911      1.00000
    307      -4.9550      1.00000
    308      -4.9382      1.00000
    309      -4.9187      1.00000
    310      -4.8551      1.00000
    311      -4.8447      1.00000
    312      -4.7783      1.00000
    313      -4.7620      1.00000
    314      -4.6913      1.00000
    315      -4.6355      1.00000
    316      -4.6337      1.00000
    317      -4.6145      1.00000
    318      -4.5734      1.00000
    319      -4.5159      1.00000
    320      -4.4883      1.00000
    321      -4.4818      1.00000
    322      -4.4463      1.00000
    323      -4.3795      1.00000
    324      -4.3453      1.00000
    325      -4.3349      1.00000
    326      -4.2908      1.00000
    327      -4.2770      1.00000
    328      -4.2602      1.00000
    329      -4.2105      1.00000
    330      -4.1950      1.00000
    331      -4.1656      1.00000
    332      -4.1516      1.00000
    333      -4.1130      1.00000
    334      -4.0908      1.00000
    335      -4.0708      1.00000
    336      -4.0364      1.00000
    337      -4.0289      1.00000
    338      -4.0178      1.00000
    339      -4.0114      1.00000
    340      -3.9860      1.00000
    341      -3.9755      1.00000
    342      -3.9295      1.00000
    343      -3.9161      1.00000
    344      -3.8939      1.00000
    345      -3.8678      1.00000
    346      -3.8514      1.00000
    347      -3.8300      1.00000
    348      -3.8209      1.00000
    349      -3.7958      1.00000
    350      -3.7921      1.00000
    351      -3.7730      1.00000
    352      -3.7315      1.00000
    353      -3.6899      1.00000
    354      -3.6447      1.00000
    355      -3.6107      1.00000
    356      -3.5953      1.00000
    357      -3.5515      1.00000
    358      -3.5274      1.00000
    359      -3.5010      1.00000
    360      -3.4896      1.00000
    361      -3.4411      1.00000
    362      -3.4309      1.00000
    363      -3.3866      1.00000
    364      -3.3588      1.00000
    365      -3.3389      1.00000
    366      -3.3180      1.00000
    367      -3.2968      1.00000
    368      -3.2449      1.00000
    369      -3.2263      1.00000
    370      -3.1749      1.00000
    371      -3.0263      1.00000
    372      -2.9171      1.00000
    373      -2.8670      1.00000
    374      -2.7587      1.00000
    375      -2.6464      1.00000
    376      -2.6046      1.00000
    377      -2.5910      1.00000
    378      -2.5085      1.00000
    379      -2.1946      1.00000
    380      -2.1116      1.00000
    381       0.1027      1.00000
    382       0.1500      1.00000
    383       0.1628      1.00000
    384       0.2249      1.00000
    385       0.4232      1.00000
    386       2.5671      0.00000
    387       3.4473      0.00000
    388       4.0765      0.00000
    389       4.1635      0.00000
    390       4.5678      0.00000
    391       4.6628      0.00000
    392       4.7266      0.00000
    393       4.7747      0.00000
    394       4.9040      0.00000
    395       5.1159      0.00000
    396       5.1910      0.00000
    397       5.2777      0.00000
    398       5.3020      0.00000
    399       5.3667      0.00000
    400       5.3940      0.00000
    401       5.4998      0.00000
    402       5.5059      0.00000
    403       5.5879      0.00000
    404       5.6032      0.00000
    405       5.6537      0.00000
    406       5.7445      0.00000
    407       5.9388      0.00000
    408       6.0341      0.00000
    409       6.0956      0.00000
    410       6.1537      0.00000
    411       6.1934      0.00000
    412       6.2577      0.00000
    413       6.2924      0.00000
    414       6.3126      0.00000
    415       6.3713      0.00000
    416       6.4185      0.00000
    417       6.4945      0.00000
    418       6.5023      0.00000
    419       6.5344      0.00000
    420       6.5719      0.00000
    421       6.6036      0.00000
    422       6.6427      0.00000
    423       6.6890      0.00000
    424       6.7366      0.00000
    425       6.7606      0.00000
    426       6.8075      0.00000
    427       6.8120      0.00000
    428       6.8348      0.00000
    429       6.8632      0.00000
    430       6.8939      0.00000
    431       6.9125      0.00000
    432       6.9213      0.00000
    433       6.9417      0.00000
    434       6.9517      0.00000
    435       6.9964      0.00000
    436       7.0115      0.00000
    437       7.0435      0.00000
    438       7.0622      0.00000
    439       7.0977      0.00000
    440       7.1226      0.00000
    441       7.1392      0.00000
    442       7.1839      0.00000
    443       7.1922      0.00000
    444       7.2239      0.00000
    445       7.2715      0.00000
    446       7.3109      0.00000
    447       7.3165      0.00000
    448       7.3386      0.00000
    449       7.3643      0.00000
    450       7.4156      0.00000
    451       7.4363      0.00000
    452       7.4521      0.00000
    453       7.4901      0.00000
    454       7.5155      0.00000
    455       7.5402      0.00000
    456       7.5691      0.00000
    457       7.5974      0.00000
    458       7.6383      0.00000
    459       7.6435      0.00000
    460       7.6600      0.00000
    461       7.6877      0.00000
    462       7.7327      0.00000
    463       7.7577      0.00000
    464       7.7649      0.00000
    465       7.7982      0.00000
    466       7.8181      0.00000
    467       7.8489      0.00000
    468       7.8623      0.00000
    469       7.8786      0.00000
    470       7.9487      0.00000
    471       7.9574      0.00000
    472       7.9851      0.00000
    473       8.0346      0.00000
    474       8.0418      0.00000
    475       8.0843      0.00000
    476       8.1107      0.00000
    477       8.1178      0.00000
    478       8.1609      0.00000
    479       8.1742      0.00000
    480       8.2475      0.00000
    481       8.2639      0.00000
    482       8.2776      0.00000
    483       8.2795      0.00000
    484       8.3116      0.00000
    485       8.3611      0.00000
    486       8.3857      0.00000
    487       8.4441      0.00000
    488       8.4579      0.00000
    489       8.4787      0.00000
    490       8.5314      0.00000
    491       8.5849      0.00000
    492       8.6054      0.00000
    493       8.6153      0.00000
    494       8.6567      0.00000
    495       8.6940      0.00000
    496       8.7477      0.00000
    497       8.7573      0.00000
    498       8.7760      0.00000
    499       8.7963      0.00000
    500       8.8341      0.00000
    501       8.8444      0.00000
    502       8.8888      0.00000
    503       8.9127      0.00000
    504       8.9354      0.00000
    505       8.9481      0.00000
    506       8.9740      0.00000
    507       8.9932      0.00000
    508       9.0213      0.00000
    509       9.0658      0.00000
    510       9.1322      0.00000
    511       9.1726      0.00000
    512       9.2076      0.00000
    513       9.2421      0.00000
    514       9.2716      0.00000
    515       9.2947      0.00000
    516       9.3142      0.00000
    517       9.3231      0.00000
    518       9.3989      0.00000
    519       9.4109      0.00000
    520       9.4779      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.944  15.969 -16.249  -0.007   0.011   0.011  -0.007   0.009
 15.969   3.731  -6.564   0.009  -0.001  -0.005   0.010  -0.000
-16.249  -6.564  15.481  -0.012   0.002   0.007  -0.004   0.002
 -0.007   0.009  -0.012 -72.916  -0.003   0.004 -63.577  -0.002
  0.011  -0.001   0.002  -0.003 -72.969  -0.009  -0.002 -63.623
  0.011  -0.005   0.007   0.004  -0.009 -72.926   0.003  -0.008
 -0.007   0.010  -0.004 -63.577  -0.002   0.003 -55.488  -0.002
  0.009  -0.000   0.002  -0.002 -63.623  -0.008  -0.002 -55.528
  0.009  -0.005   0.006   0.003  -0.008 -63.586   0.002  -0.006
 -0.040  -0.017   0.055   8.759  -0.001   0.003   5.155  -0.001
 -0.000  -0.004   0.012  -0.001   8.744  -0.006  -0.001   5.155
  0.017   0.006  -0.007   0.003  -0.006   8.763   0.010  -0.005
  0.001  -0.003  -0.038   0.010   0.001  -0.013   0.005   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.011   0.006   0.001   0.010
 -0.008  -0.002  -0.019   0.015   0.000   0.008   0.011   0.000
 -0.027  -0.008   0.076  -0.027  -0.001   0.024  -0.021  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.002   0.013
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.004
  0.009  -0.002   0.001  -0.001  -0.005  -0.003  -0.001  -0.006
 -0.009  -0.005   0.040  -0.023  -0.000   0.001  -0.022  -0.000
  0.037   0.032  -0.011   0.039   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.001  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.002  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.032  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002   0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.912  15.929 -16.245   0.012   0.011  -0.002   0.012   0.010
 15.929   3.753  -6.500  -0.002  -0.001   0.002  -0.003  -0.000
-16.245  -6.500  15.865   0.040   0.004  -0.021   0.023   0.004
  0.012  -0.002   0.040 -72.826  -0.002   0.017 -63.495  -0.001
  0.011  -0.001   0.004  -0.002 -72.845  -0.004  -0.001 -63.528
 -0.002   0.002  -0.021   0.017  -0.004 -72.822   0.004  -0.004
  0.012  -0.003   0.023 -63.495  -0.001   0.004 -55.412  -0.000
  0.010  -0.000   0.004  -0.001 -63.528  -0.004  -0.000 -55.452
 -0.003   0.003  -0.010   0.004  -0.004 -63.503  -0.004  -0.003
  0.021   0.003  -0.049   8.697  -0.008   0.101   5.090  -0.008
  0.002  -0.003   0.008  -0.008   8.853   0.003  -0.008   5.265
 -0.018  -0.006   0.040   0.101   0.003   8.804   0.111   0.004
  0.010  -0.052   0.060  -0.011  -0.001  -0.003  -0.009  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.004  -0.005   0.006
 -0.004  -0.002   0.004  -0.001   0.012   0.007  -0.001   0.013
 -0.002  -0.028   0.033   0.004  -0.000   0.016   0.007  -0.000
 -0.087   0.027   0.117   0.011   0.001   0.000   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.041   0.014   0.061   0.002   0.001  -0.006   0.002   0.001
  0.156   0.065  -0.032  -0.031  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.023  -0.001   0.013  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.037  -0.001  -0.013  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.007   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.000   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.113   0.032   0.020  -0.121  -0.034  -0.022   0.005   0.001  -0.001   0.239  -0.014   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.113  -0.003   2.677   0.018  -0.374  -0.738  -0.019   0.400   0.021   0.001  -0.010  -0.078   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.018   2.033  -0.007  -0.019  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.067
 -0.001   0.020   0.002  -0.374  -0.007   2.261   0.400   0.008  -0.295  -0.010  -0.000   0.009   0.073  -0.004   0.038   0.020
 -0.001  -0.121   0.003  -0.738  -0.019   0.400   0.807   0.020  -0.426  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.019  -0.050   0.008   0.020   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.073
  0.001  -0.022  -0.002   0.400   0.008  -0.295  -0.426  -0.009   0.335   0.011   0.000  -0.009  -0.079   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.021   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.001   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.078   0.005   0.073   0.086  -0.006  -0.079  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.041  -0.002   0.001   0.001  -0.049   0.007   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.067   0.020   0.001  -0.073  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.136  -0.000  -0.038   0.009   0.061   0.041  -0.010  -0.066  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.006  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.425   0.015  -0.205  -0.464  -0.016   0.224   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.425  -0.001   0.246   0.011  -0.113  -0.275  -0.012   0.129   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.205   0.000  -0.113  -0.005   0.065   0.129   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.275  -0.012   0.129   0.306   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.224  -0.001   0.129   0.006  -0.071  -0.148  -0.007   0.077   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.007  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2612: real time      0.2618
    STRESS:  cpu time      2.8964: real time      2.9033
    FORCOR:  cpu time      0.4418: real time      0.4429
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   963.21178   963.21178   963.21178
  Ewald    -952.84910  -741.25890 -1918.00532   898.22099   375.68264   437.00669
  Hartree 22223.46406 22338.83725 21279.10811   890.82417   355.73183   378.86093
  E(xc)   -4580.75579 -4580.85339 -4580.15531     0.29609    -0.18650     0.26761
  Local  -36627.92060-36950.02627-34723.68532 -1798.00990  -726.78667  -814.32186
  n-local   426.07720   429.13184   418.05806    -1.56758     9.27787     2.32498
  augment  3761.50230  3759.69526  3762.87336     2.48823    -0.64426     0.37140
  Kinetic 14786.82087 14780.70363 14798.09767     7.82386   -13.12390    -4.53896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.44929    -0.55880    -0.49698     0.07586    -0.04899    -0.02920
  in kB      -0.30291    -0.37674    -0.33505     0.05115    -0.03303    -0.01969
  external pressure =       -0.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.46
      direct lattice vectors                 reciprocal lattice vectors
    13.717491144  0.082695464  0.028386855     0.072647874  0.041876221 -0.000336372
    -6.792417240 11.783869033  0.027444361    -0.000509132  0.084569075 -0.000333315
     0.034431850  0.057952181 14.651100059    -0.000139803 -0.000239551  0.068255537

  length of vectors
    13.717769777 13.601369584 14.651255132     0.083853710  0.084571265  0.068256100


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.787E+03 -.515E+03   0.114E+04 -.794E+03 0.514E+03   -.156E+01 0.667E+01 0.853E+00
   -.467E+02 0.198E+03 -.284E+03   0.487E+02 -.193E+03 0.286E+03   -.191E+01 -.501E+01 -.147E+01
   -.258E+03 0.181E+03 -.996E+02   0.263E+03 -.172E+03 0.102E+03   -.514E+01 -.842E+01 -.217E+01
   0.252E+03 -.155E+03 0.157E+03   -.257E+03 0.146E+03 -.159E+03   0.532E+01 0.825E+01 0.205E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.356E+01 0.523E+01 -.916E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.310E+01 0.750E+01 -.169E+01
   0.300E+03 -.952E+02 0.280E+03   -.303E+03 0.890E+02 -.278E+03   0.324E+01 0.616E+01 -.238E+01
   -.115E+03 -.114E+03 -.423E+03   0.117E+03 0.120E+03 0.423E+03   -.174E+01 -.611E+01 -.645E+00
   -.277E+03 0.159E+03 -.174E+03   0.280E+03 -.152E+03 0.173E+03   -.301E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.812E+02   0.189E+03 0.115E+03 -.804E+02   0.457E+00 0.170E+01 -.796E+00
   0.284E+03 -.427E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.274E-01 0.237E+00 -.432E+00
   -.614E+02 0.130E+03 0.664E+02   0.586E+02 -.132E+03 -.688E+02   0.281E+01 0.227E+01 0.246E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.385E+00 -.436E+00 0.710E+00
   0.704E+02 -.189E+03 -.151E+03   -.662E+02 0.193E+03 0.154E+03   -.426E+01 -.344E+01 -.313E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.878E+00 -.146E+01 0.113E+01
   -.518E+02 0.284E+03 0.185E+03   0.456E+02 -.282E+03 -.189E+03   0.622E+01 -.189E+01 0.350E+01
   -.511E+02 -.365E+03 0.393E+03   0.533E+02 0.360E+03 -.389E+03   -.214E+01 0.436E+01 -.395E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.211E+01 0.611E+00 -.765E+01
   0.373E+01 0.356E+03 0.247E+03   -.550E+01 -.347E+03 -.249E+03   0.176E+01 -.857E+01 0.135E+01
   0.386E+01 -.360E+03 -.267E+03   -.251E+01 0.354E+03 0.268E+03   -.136E+01 0.681E+01 -.442E+00
   0.206E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.269E+01 -.576E+00 0.761E+01
   0.743E+01 -.308E+03 -.987E+02   -.106E+01 0.305E+03 0.102E+03   -.636E+01 0.288E+01 -.343E+01
   0.277E+03 0.236E+03 -.107E+03   -.281E+03 -.233E+03 0.989E+02   0.390E+01 -.270E+01 0.861E+01
   -.133E+02 -.104E+03 -.838E+02   0.135E+02 0.105E+03 0.841E+02   -.229E+00 -.478E+00 -.353E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.221E-01 0.162E+01 -.465E+01
   0.151E+03 0.393E+02 -.112E+03   -.154E+03 -.396E+02 0.110E+03   0.350E+01 0.389E+00 0.263E+01
   0.137E+03 0.491E+02 -.459E+02   -.139E+03 -.472E+02 0.420E+02   0.240E+01 -.200E+01 0.406E+01
   0.109E+03 -.111E+02 -.611E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.182E+01 0.259E+01
   -.156E+02 -.162E+03 -.958E+01   0.169E+02 0.160E+03 0.130E+02   -.138E+01 0.138E+01 -.356E+01
   -.969E+02 0.729E+02 -.825E+02   0.964E+02 -.725E+02 0.822E+02   0.528E+00 -.414E+00 0.296E+00
   0.792E+02 0.151E+03 0.140E+03   -.807E+02 -.150E+03 -.145E+03   0.154E+01 -.496E+00 0.469E+01
   -.128E+03 -.390E+02 0.782E+02   0.130E+03 0.379E+02 -.743E+02   -.217E+01 0.118E+01 -.408E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.289E+00 -.168E+01 0.457E+01
   0.316E+01 0.923E+02 0.558E+02   -.314E+01 -.929E+02 -.562E+02   -.177E-01 0.583E+00 0.398E+00
   -.152E+03 -.396E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.358E+01 -.347E+00 -.264E+01
   0.987E+02 -.769E+02 0.618E+02   -.980E+02 0.766E+02 -.615E+02   -.730E+00 0.265E+00 -.299E+00
   -.924E+02 0.204E+02 0.398E+02   0.906E+02 -.223E+02 -.367E+02   0.186E+01 0.198E+01 -.319E+01
   -.163E+03 0.158E+02 -.226E+03   0.167E+03 -.408E+02 0.240E+03   -.399E+01 0.252E+02 -.145E+02
   -.134E+03 0.217E+01 -.297E+03   0.134E+03 -.309E+02 0.312E+03   -.734E+00 0.288E+02 -.153E+02
   0.211E+03 -.131E+03 -.357E+03   -.203E+03 0.143E+03 0.383E+03   -.775E+01 -.114E+02 -.262E+02
   -.243E+03 -.234E+02 0.254E+03   0.265E+03 0.245E+02 -.261E+03   -.211E+02 -.112E+01 0.756E+01
   0.260E+03 -.442E+02 0.306E+03   -.269E+03 0.730E+02 -.317E+03   0.858E+01 -.289E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.746E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.979E+01 0.101E+01
   0.454E+02 -.202E+03 -.264E+03   -.249E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.153E+03 -.195E+02 0.208E+03   -.155E+03 0.440E+02 -.223E+03   0.266E+01 -.246E+02 0.157E+02
   0.127E+03 -.270E+01 0.298E+03   -.128E+03 0.317E+02 -.314E+03   0.107E+01 -.291E+02 0.162E+02
   -.144E+03 0.275E+02 -.598E+02   0.149E+03 -.571E+02 0.649E+02   -.574E+01 0.297E+02 -.509E+01
   -.218E+03 0.207E+02 0.184E+03   0.237E+03 -.175E+02 -.185E+03   -.199E+02 -.323E+01 0.100E+01
   0.230E+03 -.769E+02 -.149E+03   -.249E+03 0.761E+02 0.146E+03   0.190E+02 0.855E+00 0.323E+01
   -.149E+03 0.145E+03 0.270E+03   0.139E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.250E+02 -.210E+03   -.235E+03 -.260E+02 0.218E+03   0.212E+02 0.976E+00 -.792E+01
   -.315E+02 0.209E+03 0.252E+03   0.105E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.131E+03   0.271E+02 -.102E+02 -.344E+00
   -.188E+03 0.145E+03 0.339E+03   0.181E+03 -.158E+03 -.365E+03   0.709E+01 0.130E+02 0.259E+02
   -.190E+03 -.278E+03 0.805E+02   0.182E+03 0.308E+03 -.725E+02   0.751E+01 -.297E+02 -.797E+01
   -.172E+03 -.296E+03 0.278E+02   0.165E+03 0.329E+03 -.219E+02   0.773E+01 -.332E+02 -.585E+01
   0.403E+03 -.556E+02 -.321E+02   -.430E+03 0.416E+02 0.457E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.818E+02 -.365E+03 0.237E+03   0.666E+02 0.392E+03 -.237E+03   0.152E+02 -.273E+02 0.349E-01
   0.388E+03 -.181E+03 0.246E+02   -.416E+03 0.181E+03 -.949E+01   0.272E+02 0.597E+00 -.151E+02
   -.179E+03 0.140E+03 -.243E+03   0.189E+03 -.148E+03 0.254E+03   -.999E+01 0.846E+01 -.111E+02
   0.409E+03 -.186E+03 0.773E+02   -.440E+03 0.181E+03 -.689E+02   0.320E+02 0.466E+01 -.841E+01
   -.644E+02 0.287E+03 0.314E+02   0.851E+02 -.292E+03 -.160E+02   -.207E+02 0.469E+01 -.154E+02
   0.190E+03 -.322E+03 0.172E+03   -.201E+03 0.334E+03 -.184E+03   0.119E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.889E+02   0.378E+03 -.243E+03 0.774E+02   -.315E+02 -.156E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.175E+03 0.252E+03 -.206E+03   0.684E+01 -.106E+02 0.141E+02
   0.658E+02 -.284E+03 -.575E+02   -.864E+02 0.288E+03 0.430E+02   0.207E+02 -.415E+01 0.146E+02
   -.410E+03 0.522E+02 0.116E+02   0.437E+03 -.379E+02 -.244E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.207E+02   0.412E+03 -.205E+03 -.377E+02   -.271E+02 0.502E-01 0.170E+02
   0.183E+03 0.341E+03 -.471E+02   -.167E+03 -.369E+03 0.467E+02   -.163E+02 0.276E+02 0.371E+00
   0.157E+03 0.282E+03 -.121E+03   -.150E+03 -.314E+03 0.116E+03   -.777E+01 0.313E+02 0.594E+01
   0.161E+03 0.307E+03 -.520E+02   -.152E+03 -.340E+03 0.473E+02   -.852E+01 0.326E+02 0.465E+01
   0.701E+02 -.141E+03 -.332E+03   -.483E+02 0.147E+03 0.355E+03   -.219E+02 -.621E+01 -.239E+02
   0.514E+02 -.222E+03 -.366E+03   -.284E+02 0.233E+03 0.386E+03   -.231E+02 -.108E+02 -.210E+02
   0.842E+02 0.102E+03 -.335E+03   -.949E+02 -.806E+02 0.353E+03   0.107E+02 -.215E+02 -.180E+02
   -.201E+02 0.277E+03 0.360E+03   -.342E+01 -.293E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.879E+02 0.106E+03 0.292E+03   0.669E+02 -.112E+03 -.317E+03   0.211E+02 0.601E+01 0.246E+02
   0.145E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.108E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.880E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.890E+02 -.346E+03   -.122E+02 0.206E+02 0.187E+02
   -.355E+01 -.292E+03 -.245E+03   0.261E+02 0.306E+03 0.271E+03   -.226E+02 -.136E+02 -.260E+02
   -.510E+02 0.247E+03 0.348E+03   0.279E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.888E+02 0.400E+03   -.232E+03 0.859E+02 -.422E+03   0.119E+02 0.280E+01 0.217E+02
   -.659E+02 0.367E+02 -.492E+03   0.735E+02 -.347E+02 0.513E+03   -.758E+01 -.191E+01 -.207E+02
   0.209E+03 -.778E+02 0.345E+03   -.219E+03 0.759E+02 -.360E+03   0.104E+02 0.189E+01 0.151E+02
   0.188E+03 -.249E+02 0.280E+03   -.184E+03 0.454E+02 -.302E+03   -.381E+01 -.206E+02 0.225E+02
   -.184E+03 0.169E+02 -.300E+03   0.179E+03 -.366E+02 0.323E+03   0.446E+01 0.197E+02 -.227E+02
   -.235E+03 0.990E+02 -.377E+03   0.247E+03 -.964E+02 0.400E+03   -.120E+02 -.263E+01 -.223E+02
   0.135E+03 -.245E+03 -.981E+02   -.140E+03 0.258E+03 0.779E+02   0.439E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.211E+03   -.141E+03 0.303E+03 0.203E+03   0.563E+01 -.169E+02 0.750E+01
   0.147E+03 0.282E+03 -.710E+02   -.147E+03 -.298E+03 0.450E+02   0.544E-01 0.164E+02 0.261E+02
   -.305E+03 -.233E+03 0.598E+02   0.323E+03 0.233E+03 -.670E+02   -.176E+02 -.122E+00 0.720E+01
   0.171E+03 0.362E+03 0.156E+02   -.175E+03 -.388E+03 -.392E+02   0.436E+01 0.260E+02 0.237E+02
   0.978E+02 0.275E+03 -.507E+02   -.973E+02 -.298E+03 0.282E+02   -.461E+00 0.234E+02 0.226E+02
   -.379E+03 0.795E+02 -.102E+03   0.404E+03 -.877E+02 0.839E+02   -.255E+02 0.821E+01 0.183E+02
   -.427E+03 0.507E+02 0.123E+03   0.444E+03 -.548E+02 -.130E+03   -.173E+02 0.412E+01 0.678E+01
   0.812E+02 -.374E+03 -.141E+03   -.790E+02 0.398E+03 0.133E+03   -.225E+01 -.241E+02 0.790E+01
   0.405E+03 -.592E+02 -.108E+03   -.423E+03 0.634E+02 0.115E+03   0.182E+02 -.422E+01 -.727E+01
   0.220E+02 0.340E+03 0.189E+03   -.224E+02 -.357E+03 -.181E+03   0.386E+00 0.172E+02 -.766E+01
   0.543E+03 -.611E+01 -.398E+02   -.568E+03 0.847E+01 0.467E+02   0.256E+02 -.236E+01 -.695E+01
   0.377E+03 -.703E+02 0.730E+02   -.402E+03 0.776E+02 -.545E+02   0.251E+02 -.729E+01 -.186E+02
   -.136E+03 0.231E+03 0.662E+02   0.138E+03 -.244E+03 -.457E+02   -.290E+01 0.124E+02 -.206E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.599E+01 0.157E+02 -.778E+01
   -.164E+03 -.370E+03 -.269E+01   0.168E+03 0.397E+03 0.263E+02   -.421E+01 -.273E+02 -.237E+02
   -.857E+02 -.281E+03 -.183E+01   0.855E+02 0.306E+03 0.247E+02   0.215E+00 -.242E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.942E-01 -.155E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.917E+01 0.208E+00 -.497E+01   0.426E-12 -.284E-12 0.270E-12   0.898E+01 -.221E-01 0.533E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87108      5.85369      9.74861         0.099967      0.043116      0.010588
      1.55228      5.21146     11.33473         0.002648     -0.011387     -0.004824
      8.40117      1.30948      6.44409         0.006254     -0.000759      0.003606
     -1.48094     10.64276      8.25637         0.002585     -0.000999     -0.017488
      5.40360      6.71370      3.31649        -0.012645     -0.005695     -0.007387
     -3.00389      7.97544      8.14513        -0.011688     -0.005951      0.023888
      3.74609      4.05195      3.36502         0.024982     -0.024911      0.005561
      3.17746      7.83582     11.28183         0.007576     -0.002754      0.002732
      9.91116      3.96997      6.58254        -0.002640      0.003223     -0.014705
     -3.63137     11.81808     13.14180         0.000850     -0.003572      0.010785
     -1.51131      2.73654     13.06420        -0.007794     -0.000179     -0.000498
      5.39304      9.15942     13.17113         0.014347      0.008095     -0.004695
      8.45966      9.18781      1.63155         0.004994     -0.006887     -0.006038
      1.57325      2.77070      1.45101        -0.003094     -0.015112     -0.004819
     10.59176      0.09765      1.55082         0.000777     -0.001262      0.004717
     -1.50788      5.24276      8.20039        -0.007519      0.007981     -0.013402
      3.12019      7.82522      8.21051        -0.000551      0.014046      0.006856
      9.97126      3.92310      3.41882        -0.009856     -0.001241      0.003011
      5.29219      1.31868      3.41180        -0.004862     -0.022016     -0.012423
      1.66479     10.61488     11.25246        -0.001288      0.005691     -0.009273
     -3.02203      8.00112     11.29556        -0.010902      0.003796      0.000694
      8.41350      6.70071      6.51245         0.015986     -0.017971     -0.011045
      3.74513      4.08311      6.36900         0.021560     -0.000615     -0.005815
     -1.49306      2.67711      1.61082        -0.003398      0.010130      0.011996
     -1.41502     10.69867     11.38279        -0.006842     -0.007552     -0.003914
     -1.46194      5.26722     11.40656        -0.005101      0.026070      0.003996
      5.34081      1.30731      6.49212         0.007648     -0.011901     -0.020479
      5.40043      9.13915      1.63285        -0.000892     -0.010452     -0.002173
      5.38255      6.78101      6.37912        -0.010459      0.002152     -0.003679
     -3.68161     11.77215      1.54469         0.010374     -0.002185     -0.008388
      1.51136      5.18411      8.20945        -0.000976      0.011850     -0.005305
      1.58100     10.65070      8.19876        -0.008690      0.007946      0.005997
      8.37153      1.23438      3.31079        -0.016084      0.002920     -0.003047
      8.45762      9.23239     13.07827         0.009664     -0.001936     -0.011853
      8.41600      6.65054      3.29138         0.000161     -0.011801     -0.020061
     10.63624      0.14718     13.13779        -0.007252     -0.007461      0.001695
      1.53938      2.76593     12.99221         0.006962     -0.008032     -0.000701
     11.76177      1.32193      1.92721         0.010015      0.020978      0.005707
     -1.88001      9.29505     11.69170         0.006003      0.011467      0.004778
      0.03269      5.44014     11.88326        -0.043891     -0.001382     -0.004111
     -1.81494      6.91174      7.96930        -0.018233      0.019354      0.009707
      1.84297      6.65579      7.97755        -0.002344     -0.014351     -0.001534
      6.83403      1.56103      6.85755        -0.005182      0.005021      0.000874
      4.92672     10.85414     13.16222        -0.013153      0.020248      0.006764
      6.80070      9.47799      2.12604        -0.008444      0.000596     -0.002964
     -4.77038     10.57289     12.73767        -0.017295     -0.029553     -0.002481
      8.82399      2.63980      2.98774        -0.005880     -0.018385      0.000547
      4.99732      5.31414      6.46990         0.009775      0.019091      0.002641
      4.94681      2.97437      3.38009        -0.019027      0.023809      0.010101
      2.04037      8.96100     11.16324         0.002801     -0.026906      0.003982
      0.09022     10.37055      7.84231         0.031347      0.004591      0.007868
      8.72763      5.03566      6.75922        -0.001373     -0.001642     -0.011428
      0.12982      2.42048     12.52735         0.004166     -0.001207      0.001936
      2.03902      1.07445      1.48493        -0.004375      0.001185     -0.006359
      6.92804      6.44826      2.79807         0.027822     -0.002069      0.003567
     11.34669      3.75992      2.36901         0.023125     -0.019408     -0.020858
     -2.27342     11.74849     12.05504         0.007991      0.003438     -0.003423
     -2.07286      4.14738     12.23137         0.005216      0.003550     -0.001267
     11.14375      4.19757      7.55410        -0.005251     -0.000923     -0.001416
      4.32142      7.69975      6.96771         0.015041     -0.005786     -0.008979
      4.84208      0.25112      7.50899        -0.004936      0.000519      0.007351
      4.32000      8.17129     12.32340        -0.018382     -0.007639     -0.015432
      4.81267      8.00715      2.51986        -0.001229      0.010679     -0.005947
      4.25088      0.33035      2.45835        -0.007409      0.003168     -0.003390
     -4.23918      7.74594      7.17068         0.016615     -0.000257      0.011759
      2.12306      3.86349     12.05156        -0.004855     -0.012475      0.003521
      2.67412      3.78259      2.22384         0.009247      0.004728      0.010040
      2.70053     11.57367     12.23124         0.026787      0.000178      0.026355
      9.01590      7.78539      2.47702        -0.007517     -0.005734      0.002257
      2.07945     11.68138      7.16029        -0.008629     -0.007638      0.009325
      2.55728      4.26094      7.62332        -0.027602      0.010695      0.020794
     -4.37847      8.11927     12.36923        -0.023681      0.021289      0.020913
      9.25465      0.18681      2.66086        -0.009404      0.006617      0.014185
     -0.05355      2.83312      2.07181        -0.020875     -0.000653     -0.001025
      0.02845     10.89607     11.78201         0.006133      0.004281      0.005735
     -2.16169      6.55839     11.74193         0.020684     -0.036957     -0.005298
      0.14129      4.86137      7.68002         0.011634     -0.002032      0.003063
      2.37568      9.39761      7.99059        -0.006060      0.011249      0.001158
      4.56302      2.56090      6.72741        -0.001556     -0.012196     -0.003243
      7.02849      9.08806     12.57935         0.007796     -0.001554      0.002456
      4.47770     10.31663      1.82494         0.000108     -0.009027     -0.008212
      2.45525      1.57883     12.83055        -0.018457      0.034663      0.006604
      9.14625      5.37854      2.94803        -0.012455      0.018536      0.004977
      6.73623      7.05334      6.98000        -0.025510      0.000942     -0.000784
      6.93592      0.99712      2.90533         0.014574      0.000969      0.004445
     -2.36863      9.46628      7.74229        -0.013339     -0.016809      0.003467
      2.44480      6.44463     11.74629         0.018348      0.019677     -0.001178
      4.45819      5.49834      3.02732        -0.004738      0.003328      0.002075
     11.23513      1.46014     12.65047        -0.010488     -0.012446      0.002205
     -4.30242     10.47175      2.04179         0.000232      0.007294      0.002179
      9.28480      2.47669      6.98323        -0.003398     -0.002777      0.002836
     -1.59591      2.95064      0.11030        -0.003437     -0.007075      0.012677
     -1.53604     10.96502      9.84095        -0.001125      0.002256      0.011324
     -1.45368      4.92168      9.94510        -0.000293     -0.002575      0.033190
      3.80682      7.59164      9.78605         0.012801     -0.002756      0.000429
      5.24146      0.73487      5.09846        -0.001025      0.004464      0.011680
      5.41143      8.62724      0.20982        -0.001610     -0.004861      0.012335
     -3.11417     11.57983      0.12959        -0.010385     -0.007178      0.019774
     10.37728      3.83681      5.05096        -0.003039     -0.000978      0.023677
      5.44435      7.18514      4.86582         0.000063     -0.002699      0.017733
     -3.47341      8.10288      9.67502         0.006533     -0.000001     -0.046075
      1.51310      4.90236      9.74980         0.002991      0.003229     -0.006616
      3.05962      4.13062      4.81661        -0.004559      0.006147     -0.017619
     10.07672      0.31730     14.55838         0.008369     -0.000160     -0.044786
      8.52465      8.98711     14.58376        -0.000430      0.007397     -0.005560
      8.48324      0.99750      4.85793         0.002411      0.002713     -0.008982
      1.68735     11.24433      9.58224        -0.003770     -0.011758     -0.024394
      1.53476      3.30729     14.40404        -0.004276      0.003269     -0.003011
      8.39499      6.98881      4.75454        -0.004509      0.003850     -0.006732
 -----------------------------------------------------------------------------------
    total drift:                               -0.189313      0.186149      0.365210


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97210924 eV

  energy  without entropy=    -1008.97210924  energy(sigma->0) =    -1008.97210924
 
 d Force = 0.2445151E-04[-0.369E-04, 0.858E-04]  d Energy = 0.1583423E-03-0.134E-03
 d Force =-0.2193177E+01[-0.219E+01,-0.219E+01]  d Ewald  =-0.2083662E+01-0.110E+00


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


    POTLOK:  cpu time      2.2676: real time      2.2730


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


 stress matrix after NEB project (eV)
     -0.44929      0.07823     -0.02920
      0.07586     -0.55880     -0.05128
     -0.02909     -0.04899     -0.49698
  FORCES: max atom, RMS     0.109383    0.023071
  FORCE total and by dimension    0.240868    0.099967
  Stress total and by dimension    0.883014    0.558801


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


    WAVPRE:  cpu time     12.5192: real time     13.2808
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0040: real time      0.0040

 real space projection operators:
  total allocation   :      45304.90 KBytes
  max/ min on nodes  :       1551.50        991.56

    ORTHCH:  cpu time      0.1832: real time      0.1840
    POTLOK:  cpu time      2.3894: real time      2.3958
    EDDIAG:  cpu time      0.5011: real time      0.5027
     LOOP+:  cpu time     99.3933: real time    100.3720


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    TRIAL :  cpu time      2.9473: real time      2.9557
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9550: real time      2.9634

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.4305762E-03  (-0.2205222E-01)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3469632 magnetization       0.0574158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.19436982
  Ewald energy   TEWEN  =     -3615.12400307
  -Hartree energ DENC   =    -65837.58494859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31841576
  PAW double counting   =     84552.90635874   -91987.43920925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.51951080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97168580 eV

  energy without entropy =    -1008.97168580  energy(sigma->0) =    -1008.97168580


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




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


    TRIAL :  cpu time      3.1362: real time      3.1451
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1371: real time      3.1465

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.4815492E-03  (-0.4815483E-03)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3469632 magnetization       0.0574158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.19436982
  Ewald energy   TEWEN  =     -3615.12400307
  -Hartree energ DENC   =    -65837.58494859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31841576
  PAW double counting   =     84552.90635874   -91987.43920925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.51999235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216735 eV

  energy without entropy =    -1008.97216735  energy(sigma->0) =    -1008.97216735


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




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


    TRIAL :  cpu time      3.1506: real time      3.1594
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1515: real time      3.1608

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.4339645E-04  (-0.4339705E-04)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3469632 magnetization       0.0574158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.19436982
  Ewald energy   TEWEN  =     -3615.12400307
  -Hartree energ DENC   =    -65837.58494859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31841576
  PAW double counting   =     84552.90635874   -91987.43920925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.52003575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97221075 eV

  energy without entropy =    -1008.97221075  energy(sigma->0) =    -1008.97221075


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




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


    TRIAL :  cpu time      2.0229: real time      2.0287
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0240: real time      2.0299

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.2747285E-05  (-0.2747220E-05)
 number of electron     770.9999998 magnetization       1.0000000
 augmentation part      164.3469632 magnetization       0.0574158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.19436982
  Ewald energy   TEWEN  =     -3615.12400307
  -Hartree energ DENC   =    -65837.58494859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31841576
  PAW double counting   =     84552.90635874   -91987.43920925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.52003850
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97221349 eV

  energy without entropy =    -1008.97221349  energy(sigma->0) =    -1008.97221349


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7846: real time      1.7898
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      1.9424: real time      1.9483

 eigenvalue-minimisations  :  1410
 total energy-change (2. order) :-0.7009221E-06  (-0.7003017E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3315466 magnetization       0.0572249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.19436982
  Ewald energy   TEWEN  =     -3615.12400307
  -Hartree energ DENC   =    -65837.58494859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31841576
  PAW double counting   =     84552.90635874   -91987.43920925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.52003920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97221420 eV

  energy without entropy =    -1008.97221420  energy(sigma->0) =    -1008.97221420


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4869: real time      0.4880
    SETDIJ:  cpu time      1.7455: real time      1.7503
    TRIAL :  cpu time      1.9414: real time      1.9472
    CORREC:  cpu time      3.1938: real time      3.2028
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.5248: real time      7.5463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1298986E-03  (-0.9858714E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3328921 magnetization       0.0572263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.19436982
  Ewald energy   TEWEN  =     -3615.12400307
  -Hartree energ DENC   =    -65837.03247925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29816409
  PAW double counting   =     84556.36301829   -91990.51011278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.43788299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97208430 eV

  energy without entropy =    -1008.97208430  energy(sigma->0) =    -1008.97208430


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4838: real time      0.4853
    SETDIJ:  cpu time      1.8065: real time      1.8114
    TRIAL :  cpu time      1.8684: real time      1.8740
    CORREC:  cpu time      3.2355: real time      3.2447
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.5515: real time      7.5736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076267E-04  (-0.4412323E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3397620 magnetization       0.0572222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.19436982
  Ewald energy   TEWEN  =     -3615.12400307
  -Hartree energ DENC   =    -65837.11901010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30194829
  PAW double counting   =     84556.25857345   -91990.46095909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.29985595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97209506 eV

  energy without entropy =    -1008.97209506  energy(sigma->0) =    -1008.97209506


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4868: real time      0.4880
    SETDIJ:  cpu time      1.8196: real time      1.8245
    TRIAL :  cpu time      2.0183: real time      2.0243
    CORREC:  cpu time      3.1811: real time      3.1899
    CHARGE:  cpu time      0.1548: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.6614: real time      7.6836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4643213E-04  (-0.1368221E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3406829 magnetization       0.0572407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.19436982
  Ewald energy   TEWEN  =     -3615.12400307
  -Hartree energ DENC   =    -65837.44324076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31819461
  PAW double counting   =     84555.20781513   -91989.60544324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.79667558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97214149 eV

  energy without entropy =    -1008.97214149  energy(sigma->0) =    -1008.97214149


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




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


    POTLOK:  cpu time      0.4855: real time      0.4866
    SETDIJ:  cpu time      1.8203: real time      1.8253
    TRIAL :  cpu time      1.9321: real time      1.9378
    CORREC:  cpu time      3.2425: real time      3.2516
    EDDIAG:  cpu time      0.4988: real time      0.5004
    CHARGE:  cpu time      0.1553: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      8.1358: real time      8.1588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2175409E-05  (-0.5948049E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3393662 magnetization       0.0572481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.19436982
  Ewald energy   TEWEN  =     -3615.12400307
  -Hartree energ DENC   =    -65837.64485825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32744794
  PAW double counting   =     84554.98431005   -91989.41313103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.57312073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97214367 eV

  energy without entropy =    -1008.97214367  energy(sigma->0) =    -1008.97214367


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


  average scaling for gradient   0.7677


 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 -86.1410       2 -53.9161       3 -54.1889       4 -54.2193       5 -53.7725
       6 -51.7280       7 -51.9354       8 -52.4392       9 -51.6654      10-106.0009
      11-105.9002      12-105.5109      13-105.8911      14-105.4039      15-106.0242
      16-104.7423      17-106.0149      18-105.3470      19-105.6694      20-105.8141
      21-105.3324      22-104.7916      23-105.6267      24 -84.9020      25 -85.5236
      26 -85.1903      27 -86.0294      28 -85.4211      29 -85.2373      30 -85.0304
      31 -85.2623      32 -86.1318      33 -85.5085      34 -84.9050      35 -85.2042
      36 -85.0729      37 -85.4179      38-125.2982      39-125.5201      40-126.2077
      41-123.5349      42-125.4821      43-126.8068      44-125.2930      45-125.5745
      46-125.2988      47-125.4949      48-125.3861      49-123.9433      50-124.3051
      51-126.8640      52-123.4745      53-125.5624      54-125.2527      55-126.2200
      56-125.0575      57-125.5771      58-125.3405      59-123.4197      60-125.4867
      61-126.7360      62-124.1517      63-126.2358      64-125.3380      65-123.4544
      66-126.2683      67-123.8135      68-125.4178      69-125.3604      70-126.7830
      71-125.3936      72-125.0508      73-125.6012      74-125.0506      75-125.5753
      76-125.3135      77-125.0506      78-126.0727      79-125.8716      80-125.0800
      81-125.6650      82-125.6542      83-125.3081      84-125.0644      85-125.5164
      86-125.0977      87-125.2929      88-125.0735      89-125.2922      90-125.2779
      91-125.0696      92-125.2942      93-126.6206      94-125.1612      95-124.8764
      96-125.8872      97-125.4656      98-125.3246      99-123.6700     100-126.1882
     101-123.6770     102-126.3149     103-123.7545     104-125.3514     105-125.3034
     106-126.5992     107-125.9609     108-125.4164     109-125.1622
 
 
 
 E-fermi :   1.7341     XC(G=0):  -6.4997     alpha+bet : -5.9175

 Fermi energy:         1.7340871408

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1661      1.00000
      2    -140.1350      1.00000
      3    -139.8623      1.00000
      4    -139.7172      1.00000
      5    -138.3756      1.00000
      6    -137.8705      1.00000
      7    -137.6621      1.00000
      8    -137.6017      1.00000
      9    -113.5367      1.00000
     10    -106.8490      1.00000
     11    -106.8417      1.00000
     12    -106.8251      1.00000
     13    -106.7234      1.00000
     14    -106.7156      1.00000
     15    -106.6382      1.00000
     16    -106.4931      1.00000
     17    -106.4509      1.00000
     18    -106.3349      1.00000
     19    -106.2268      1.00000
     20    -106.1711      1.00000
     21    -106.1553      1.00000
     22    -105.6151      1.00000
     23    -105.5654      1.00000
     24     -94.4186      1.00000
     25     -94.3984      1.00000
     26     -94.3848      1.00000
     27     -94.3711      1.00000
     28     -94.3358      1.00000
     29     -94.3033      1.00000
     30     -94.1039      1.00000
     31     -94.0924      1.00000
     32     -94.0466      1.00000
     33     -93.9556      1.00000
     34     -93.9451      1.00000
     35     -93.9004      1.00000
     36     -92.6155      1.00000
     37     -92.5910      1.00000
     38     -92.5682      1.00000
     39     -92.1203      1.00000
     40     -92.0740      1.00000
     41     -92.0620      1.00000
     42     -91.9229      1.00000
     43     -91.8603      1.00000
     44     -91.8592      1.00000
     45     -91.8499      1.00000
     46     -91.7984      1.00000
     47     -91.7881      1.00000
     48     -69.5053      1.00000
     49     -69.4444      1.00000
     50     -69.3750      1.00000
     51     -66.5896      1.00000
     52     -66.5891      1.00000
     53     -66.5765      1.00000
     54     -66.5712      1.00000
     55     -66.5678      1.00000
     56     -66.5638      1.00000
     57     -66.5522      1.00000
     58     -66.5500      1.00000
     59     -66.5466      1.00000
     60     -66.4638      1.00000
     61     -66.4593      1.00000
     62     -66.4576      1.00000
     63     -66.4469      1.00000
     64     -66.4370      1.00000
     65     -66.4267      1.00000
     66     -66.3936      1.00000
     67     -66.3664      1.00000
     68     -66.3406      1.00000
     69     -66.2480      1.00000
     70     -66.2248      1.00000
     71     -66.2041      1.00000
     72     -66.1924      1.00000
     73     -66.1920      1.00000
     74     -66.1422      1.00000
     75     -66.0900      1.00000
     76     -66.0706      1.00000
     77     -66.0306      1.00000
     78     -65.9832      1.00000
     79     -65.9660      1.00000
     80     -65.9280      1.00000
     81     -65.9186      1.00000
     82     -65.9116      1.00000
     83     -65.9053      1.00000
     84     -65.8901      1.00000
     85     -65.8657      1.00000
     86     -65.8509      1.00000
     87     -65.3860      1.00000
     88     -65.3426      1.00000
     89     -65.3343      1.00000
     90     -65.3020      1.00000
     91     -65.2945      1.00000
     92     -65.2524      1.00000
     93     -25.6550      1.00000
     94     -25.3357      1.00000
     95     -24.9586      1.00000
     96     -24.9511      1.00000
     97     -24.9272      1.00000
     98     -24.8651      1.00000
     99     -24.6672      1.00000
    100     -24.6381      1.00000
    101     -24.5203      1.00000
    102     -24.4935      1.00000
    103     -24.3319      1.00000
    104     -24.2994      1.00000
    105     -24.1803      1.00000
    106     -24.1580      1.00000
    107     -23.8948      1.00000
    108     -23.3337      1.00000
    109     -23.2868      1.00000
    110     -23.1574      1.00000
    111     -23.1170      1.00000
    112     -22.9390      1.00000
    113     -22.8667      1.00000
    114     -22.8310      1.00000
    115     -22.7129      1.00000
    116     -22.6028      1.00000
    117     -22.5705      1.00000
    118     -22.5442      1.00000
    119     -22.4759      1.00000
    120     -22.4340      1.00000
    121     -22.3759      1.00000
    122     -22.3318      1.00000
    123     -22.2854      1.00000
    124     -22.2456      1.00000
    125     -22.2370      1.00000
    126     -22.2251      1.00000
    127     -22.1936      1.00000
    128     -22.1677      1.00000
    129     -22.1364      1.00000
    130     -22.1067      1.00000
    131     -22.0145      1.00000
    132     -21.9895      1.00000
    133     -21.9717      1.00000
    134     -21.9662      1.00000
    135     -21.9584      1.00000
    136     -21.9558      1.00000
    137     -21.9418      1.00000
    138     -21.9350      1.00000
    139     -21.9057      1.00000
    140     -21.9009      1.00000
    141     -21.8718      1.00000
    142     -21.8561      1.00000
    143     -21.8386      1.00000
    144     -21.7985      1.00000
    145     -21.7946      1.00000
    146     -21.7655      1.00000
    147     -21.7409      1.00000
    148     -21.7366      1.00000
    149     -21.7127      1.00000
    150     -21.6864      1.00000
    151     -21.6646      1.00000
    152     -21.6376      1.00000
    153     -21.3185      1.00000
    154     -20.7357      1.00000
    155     -20.6750      1.00000
    156     -20.5350      1.00000
    157     -20.4243      1.00000
    158     -20.3806      1.00000
    159     -20.0345      1.00000
    160     -19.9652      1.00000
    161     -19.7974      1.00000
    162     -19.7430      1.00000
    163     -19.6929      1.00000
    164     -19.5267      1.00000
    165     -14.0815      1.00000
    166     -13.2741      1.00000
    167     -13.2266      1.00000
    168     -13.1329      1.00000
    169     -12.9954      1.00000
    170     -12.5819      1.00000
    171     -12.1715      1.00000
    172     -12.1153      1.00000
    173     -12.0667      1.00000
    174     -12.0115      1.00000
    175     -11.7954      1.00000
    176     -11.7891      1.00000
    177     -11.7522      1.00000
    178     -11.5004      1.00000
    179     -11.3859      1.00000
    180     -10.8032      1.00000
    181     -10.7908      1.00000
    182     -10.7704      1.00000
    183     -10.6856      1.00000
    184     -10.4596      1.00000
    185     -10.2854      1.00000
    186     -10.2379      1.00000
    187     -10.1944      1.00000
    188     -10.1351      1.00000
    189     -10.0147      1.00000
    190      -9.9813      1.00000
    191      -9.9318      1.00000
    192      -9.8560      1.00000
    193      -9.7570      1.00000
    194      -9.7323      1.00000
    195      -9.6963      1.00000
    196      -9.5480      1.00000
    197      -9.5193      1.00000
    198      -9.4975      1.00000
    199      -9.3933      1.00000
    200      -9.3391      1.00000
    201      -9.2937      1.00000
    202      -9.2456      1.00000
    203      -9.1500      1.00000
    204      -9.1347      1.00000
    205      -9.0724      1.00000
    206      -9.0198      1.00000
    207      -8.9837      1.00000
    208      -8.9103      1.00000
    209      -8.8927      1.00000
    210      -8.8657      1.00000
    211      -8.8411      1.00000
    212      -8.8286      1.00000
    213      -8.8052      1.00000
    214      -8.7733      1.00000
    215      -8.7124      1.00000
    216      -8.6399      1.00000
    217      -8.5711      1.00000
    218      -8.5312      1.00000
    219      -8.4966      1.00000
    220      -8.4467      1.00000
    221      -8.4248      1.00000
    222      -8.4032      1.00000
    223      -8.2730      1.00000
    224      -8.2194      1.00000
    225      -7.9739      1.00000
    226      -7.9335      1.00000
    227      -7.6166      1.00000
    228      -7.5932      1.00000
    229      -7.3977      1.00000
    230      -7.3712      1.00000
    231      -7.3495      1.00000
    232      -7.3104      1.00000
    233      -7.1609      1.00000
    234      -7.1311      1.00000
    235      -7.0910      1.00000
    236      -7.0311      1.00000
    237      -6.9988      1.00000
    238      -6.9475      1.00000
    239      -6.8314      1.00000
    240      -6.7932      1.00000
    241      -6.7475      1.00000
    242      -6.7058      1.00000
    243      -6.6408      1.00000
    244      -6.6382      1.00000
    245      -6.6075      1.00000
    246      -6.5605      1.00000
    247      -6.5457      1.00000
    248      -6.5148      1.00000
    249      -6.5143      1.00000
    250      -6.4774      1.00000
    251      -6.4746      1.00000
    252      -6.4455      1.00000
    253      -6.4066      1.00000
    254      -6.3849      1.00000
    255      -6.3678      1.00000
    256      -6.3605      1.00000
    257      -6.3402      1.00000
    258      -6.3003      1.00000
    259      -6.2823      1.00000
    260      -6.2645      1.00000
    261      -6.2387      1.00000
    262      -6.1521      1.00000
    263      -6.1226      1.00000
    264      -6.0874      1.00000
    265      -6.0801      1.00000
    266      -5.9544      1.00000
    267      -5.9242      1.00000
    268      -5.8723      1.00000
    269      -5.8512      1.00000
    270      -5.8396      1.00000
    271      -5.8302      1.00000
    272      -5.8104      1.00000
    273      -5.7933      1.00000
    274      -5.7751      1.00000
    275      -5.7351      1.00000
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    520       9.4671      0.00000
 Fermi energy:         1.7340871408

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1661      1.00000
      2    -140.1350      1.00000
      3    -139.8622      1.00000
      4    -139.7173      1.00000
      5    -138.3754      1.00000
      6    -137.8705      1.00000
      7    -137.6620      1.00000
      8    -137.6016      1.00000
      9    -113.3958      1.00000
     10    -106.8490      1.00000
     11    -106.8414      1.00000
     12    -106.8251      1.00000
     13    -106.7234      1.00000
     14    -106.7156      1.00000
     15    -106.6381      1.00000
     16    -106.4931      1.00000
     17    -106.4509      1.00000
     18    -106.3348      1.00000
     19    -106.2267      1.00000
     20    -106.1711      1.00000
     21    -106.1553      1.00000
     22    -105.6151      1.00000
     23    -105.5653      1.00000
     24     -94.4186      1.00000
     25     -94.3983      1.00000
     26     -94.3847      1.00000
     27     -94.3711      1.00000
     28     -94.3358      1.00000
     29     -94.3033      1.00000
     30     -94.1040      1.00000
     31     -94.0925      1.00000
     32     -94.0466      1.00000
     33     -93.9555      1.00000
     34     -93.9451      1.00000
     35     -93.9004      1.00000
     36     -92.6151      1.00000
     37     -92.5910      1.00000
     38     -92.5680      1.00000
     39     -92.1203      1.00000
     40     -92.0740      1.00000
     41     -92.0620      1.00000
     42     -91.9229      1.00000
     43     -91.8603      1.00000
     44     -91.8592      1.00000
     45     -91.8499      1.00000
     46     -91.7984      1.00000
     47     -91.7881      1.00000
     48     -69.3292      1.00000
     49     -69.2954      1.00000
     50     -69.2434      1.00000
     51     -66.5896      1.00000
     52     -66.5886      1.00000
     53     -66.5765      1.00000
     54     -66.5707      1.00000
     55     -66.5678      1.00000
     56     -66.5638      1.00000
     57     -66.5522      1.00000
     58     -66.5492      1.00000
     59     -66.5466      1.00000
     60     -66.4638      1.00000
     61     -66.4593      1.00000
     62     -66.4576      1.00000
     63     -66.4469      1.00000
     64     -66.4370      1.00000
     65     -66.4267      1.00000
     66     -66.3935      1.00000
     67     -66.3663      1.00000
     68     -66.3405      1.00000
     69     -66.2480      1.00000
     70     -66.2248      1.00000
     71     -66.2041      1.00000
     72     -66.1924      1.00000
     73     -66.1920      1.00000
     74     -66.1421      1.00000
     75     -66.0900      1.00000
     76     -66.0706      1.00000
     77     -66.0306      1.00000
     78     -65.9832      1.00000
     79     -65.9660      1.00000
     80     -65.9280      1.00000
     81     -65.9186      1.00000
     82     -65.9116      1.00000
     83     -65.9053      1.00000
     84     -65.8901      1.00000
     85     -65.8657      1.00000
     86     -65.8509      1.00000
     87     -65.3860      1.00000
     88     -65.3426      1.00000
     89     -65.3343      1.00000
     90     -65.3020      1.00000
     91     -65.2945      1.00000
     92     -65.2524      1.00000
     93     -25.6547      1.00000
     94     -25.3353      1.00000
     95     -24.9582      1.00000
     96     -24.9504      1.00000
     97     -24.9269      1.00000
     98     -24.8651      1.00000
     99     -24.6649      1.00000
    100     -24.6364      1.00000
    101     -24.5192      1.00000
    102     -24.4916      1.00000
    103     -24.3319      1.00000
    104     -24.2993      1.00000
    105     -24.1803      1.00000
    106     -24.1580      1.00000
    107     -23.8947      1.00000
    108     -23.3331      1.00000
    109     -23.2867      1.00000
    110     -23.1552      1.00000
    111     -23.1161      1.00000
    112     -22.9381      1.00000
    113     -22.8666      1.00000
    114     -22.8308      1.00000
    115     -22.7118      1.00000
    116     -22.6009      1.00000
    117     -22.5688      1.00000
    118     -22.5435      1.00000
    119     -22.4736      1.00000
    120     -22.4319      1.00000
    121     -22.3756      1.00000
    122     -22.3317      1.00000
    123     -22.2729      1.00000
    124     -22.2436      1.00000
    125     -22.2352      1.00000
    126     -22.2244      1.00000
    127     -22.1935      1.00000
    128     -22.1676      1.00000
    129     -22.1362      1.00000
    130     -22.1000      1.00000
    131     -22.0133      1.00000
    132     -21.9890      1.00000
    133     -21.9710      1.00000
    134     -21.9651      1.00000
    135     -21.9582      1.00000
    136     -21.9512      1.00000
    137     -21.9410      1.00000
    138     -21.9348      1.00000
    139     -21.9034      1.00000
    140     -21.9007      1.00000
    141     -21.8716      1.00000
    142     -21.8556      1.00000
    143     -21.8385      1.00000
    144     -21.7983      1.00000
    145     -21.7929      1.00000
    146     -21.7627      1.00000
    147     -21.7408      1.00000
    148     -21.7366      1.00000
    149     -21.7125      1.00000
    150     -21.6864      1.00000
    151     -21.6645      1.00000
    152     -21.6376      1.00000
    153     -21.2621      1.00000
    154     -20.7355      1.00000
    155     -20.6383      1.00000
    156     -20.5349      1.00000
    157     -20.4242      1.00000
    158     -20.3765      1.00000
    159     -20.0344      1.00000
    160     -19.9648      1.00000
    161     -19.7974      1.00000
    162     -19.7429      1.00000
    163     -19.6928      1.00000
    164     -19.5265      1.00000
    165     -14.0810      1.00000
    166     -13.2725      1.00000
    167     -13.2262      1.00000
    168     -13.1320      1.00000
    169     -12.9948      1.00000
    170     -12.5811      1.00000
    171     -12.1704      1.00000
    172     -12.1149      1.00000
    173     -12.0662      1.00000
    174     -12.0098      1.00000
    175     -11.7952      1.00000
    176     -11.7887      1.00000
    177     -11.7518      1.00000
    178     -11.5002      1.00000
    179     -11.3858      1.00000
    180     -10.8023      1.00000
    181     -10.7888      1.00000
    182     -10.7699      1.00000
    183     -10.6851      1.00000
    184     -10.4579      1.00000
    185     -10.2835      1.00000
    186     -10.2364      1.00000
    187     -10.1932      1.00000
    188     -10.1344      1.00000
    189     -10.0139      1.00000
    190      -9.9805      1.00000
    191      -9.9296      1.00000
    192      -9.8548      1.00000
    193      -9.7565      1.00000
    194      -9.7316      1.00000
    195      -9.6947      1.00000
    196      -9.5473      1.00000
    197      -9.5182      1.00000
    198      -9.4969      1.00000
    199      -9.3923      1.00000
    200      -9.3388      1.00000
    201      -9.2926      1.00000
    202      -9.2440      1.00000
    203      -9.1482      1.00000
    204      -9.1340      1.00000
    205      -9.0716      1.00000
    206      -9.0186      1.00000
    207      -8.9833      1.00000
    208      -8.9092      1.00000
    209      -8.8922      1.00000
    210      -8.8652      1.00000
    211      -8.8390      1.00000
    212      -8.8282      1.00000
    213      -8.8050      1.00000
    214      -8.7731      1.00000
    215      -8.7122      1.00000
    216      -8.6395      1.00000
    217      -8.5706      1.00000
    218      -8.5301      1.00000
    219      -8.4954      1.00000
    220      -8.4456      1.00000
    221      -8.4244      1.00000
    222      -8.4020      1.00000
    223      -8.2718      1.00000
    224      -8.2189      1.00000
    225      -7.9523      1.00000
    226      -7.9310      1.00000
    227      -7.6085      1.00000
    228      -7.5924      1.00000
    229      -7.3959      1.00000
    230      -7.3665      1.00000
    231      -7.3472      1.00000
    232      -7.3086      1.00000
    233      -7.1560      1.00000
    234      -7.1282      1.00000
    235      -7.0832      1.00000
    236      -7.0294      1.00000
    237      -6.9953      1.00000
    238      -6.9460      1.00000
    239      -6.8310      1.00000
    240      -6.7926      1.00000
    241      -6.7314      1.00000
    242      -6.6996      1.00000
    243      -6.6385      1.00000
    244      -6.6289      1.00000
    245      -6.6047      1.00000
    246      -6.5579      1.00000
    247      -6.5425      1.00000
    248      -6.5144      1.00000
    249      -6.5120      1.00000
    250      -6.4769      1.00000
    251      -6.4734      1.00000
    252      -6.4450      1.00000
    253      -6.4050      1.00000
    254      -6.3831      1.00000
    255      -6.3668      1.00000
    256      -6.3590      1.00000
    257      -6.3398      1.00000
    258      -6.2997      1.00000
    259      -6.2819      1.00000
    260      -6.2611      1.00000
    261      -6.2372      1.00000
    262      -6.1510      1.00000
    263      -6.1219      1.00000
    264      -6.0849      1.00000
    265      -6.0774      1.00000
    266      -5.9529      1.00000
    267      -5.9236      1.00000
    268      -5.8712      1.00000
    269      -5.8508      1.00000
    270      -5.8391      1.00000
    271      -5.8298      1.00000
    272      -5.8097      1.00000
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    274      -5.7744      1.00000
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    276      -5.7043      1.00000
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    278      -5.5665      1.00000
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    280      -5.4811      1.00000
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    282      -5.4321      1.00000
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    289      -5.3133      1.00000
    290      -5.2883      1.00000
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    294      -5.1855      1.00000
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    298      -5.1129      1.00000
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    300      -5.0923      1.00000
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    315      -4.6359      1.00000
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    336      -4.0361      1.00000
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    340      -3.9863      1.00000
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    344      -3.8934      1.00000
    345      -3.8666      1.00000
    346      -3.8504      1.00000
    347      -3.8300      1.00000
    348      -3.8214      1.00000
    349      -3.7956      1.00000
    350      -3.7919      1.00000
    351      -3.7725      1.00000
    352      -3.7314      1.00000
    353      -3.6894      1.00000
    354      -3.6441      1.00000
    355      -3.6101      1.00000
    356      -3.5948      1.00000
    357      -3.5510      1.00000
    358      -3.5273      1.00000
    359      -3.5004      1.00000
    360      -3.4897      1.00000
    361      -3.4402      1.00000
    362      -3.4297      1.00000
    363      -3.3867      1.00000
    364      -3.3595      1.00000
    365      -3.3385      1.00000
    366      -3.3176      1.00000
    367      -3.2963      1.00000
    368      -3.2453      1.00000
    369      -3.2256      1.00000
    370      -3.1738      1.00000
    371      -3.0247      1.00000
    372      -2.9162      1.00000
    373      -2.8666      1.00000
    374      -2.7581      1.00000
    375      -2.6464      1.00000
    376      -2.6044      1.00000
    377      -2.5906      1.00000
    378      -2.5083      1.00000
    379      -2.1940      1.00000
    380      -2.1111      1.00000
    381       0.0877      1.00000
    382       0.1348      1.00000
    383       0.1474      1.00000
    384       0.2097      1.00000
    385       0.4100      1.00000
    386       2.5644      0.00000
    387       3.4467      0.00000
    388       4.0763      0.00000
    389       4.1633      0.00000
    390       4.5676      0.00000
    391       4.6628      0.00000
    392       4.7265      0.00000
    393       4.7748      0.00000
    394       4.9039      0.00000
    395       5.1158      0.00000
    396       5.1909      0.00000
    397       5.2776      0.00000
    398       5.3018      0.00000
    399       5.3664      0.00000
    400       5.3939      0.00000
    401       5.4993      0.00000
    402       5.5056      0.00000
    403       5.5879      0.00000
    404       5.6028      0.00000
    405       5.6536      0.00000
    406       5.7445      0.00000
    407       5.9383      0.00000
    408       6.0342      0.00000
    409       6.0958      0.00000
    410       6.1535      0.00000
    411       6.1936      0.00000
    412       6.2576      0.00000
    413       6.2925      0.00000
    414       6.3125      0.00000
    415       6.3709      0.00000
    416       6.4184      0.00000
    417       6.4946      0.00000
    418       6.5022      0.00000
    419       6.5342      0.00000
    420       6.5716      0.00000
    421       6.6038      0.00000
    422       6.6431      0.00000
    423       6.6888      0.00000
    424       6.7368      0.00000
    425       6.7607      0.00000
    426       6.8073      0.00000
    427       6.8120      0.00000
    428       6.8346      0.00000
    429       6.8632      0.00000
    430       6.8938      0.00000
    431       6.9127      0.00000
    432       6.9208      0.00000
    433       6.9420      0.00000
    434       6.9518      0.00000
    435       6.9969      0.00000
    436       7.0118      0.00000
    437       7.0435      0.00000
    438       7.0620      0.00000
    439       7.0979      0.00000
    440       7.1226      0.00000
    441       7.1395      0.00000
    442       7.1837      0.00000
    443       7.1928      0.00000
    444       7.2238      0.00000
    445       7.2713      0.00000
    446       7.3112      0.00000
    447       7.3165      0.00000
    448       7.3388      0.00000
    449       7.3649      0.00000
    450       7.4159      0.00000
    451       7.4364      0.00000
    452       7.4525      0.00000
    453       7.4905      0.00000
    454       7.5157      0.00000
    455       7.5408      0.00000
    456       7.5697      0.00000
    457       7.5974      0.00000
    458       7.6386      0.00000
    459       7.6439      0.00000
    460       7.6600      0.00000
    461       7.6875      0.00000
    462       7.7330      0.00000
    463       7.7577      0.00000
    464       7.7654      0.00000
    465       7.7981      0.00000
    466       7.8183      0.00000
    467       7.8490      0.00000
    468       7.8625      0.00000
    469       7.8788      0.00000
    470       7.9491      0.00000
    471       7.9577      0.00000
    472       7.9850      0.00000
    473       8.0347      0.00000
    474       8.0421      0.00000
    475       8.0843      0.00000
    476       8.1108      0.00000
    477       8.1179      0.00000
    478       8.1612      0.00000
    479       8.1749      0.00000
    480       8.2483      0.00000
    481       8.2647      0.00000
    482       8.2784      0.00000
    483       8.2795      0.00000
    484       8.3118      0.00000
    485       8.3615      0.00000
    486       8.3862      0.00000
    487       8.4444      0.00000
    488       8.4583      0.00000
    489       8.4794      0.00000
    490       8.5320      0.00000
    491       8.5851      0.00000
    492       8.6059      0.00000
    493       8.6156      0.00000
    494       8.6571      0.00000
    495       8.6952      0.00000
    496       8.7483      0.00000
    497       8.7575      0.00000
    498       8.7763      0.00000
    499       8.7970      0.00000
    500       8.8344      0.00000
    501       8.8448      0.00000
    502       8.8886      0.00000
    503       8.9133      0.00000
    504       8.9353      0.00000
    505       8.9481      0.00000
    506       8.9741      0.00000
    507       8.9938      0.00000
    508       9.0214      0.00000
    509       9.0662      0.00000
    510       9.1322      0.00000
    511       9.1726      0.00000
    512       9.2077      0.00000
    513       9.2423      0.00000
    514       9.2724      0.00000
    515       9.2947      0.00000
    516       9.3144      0.00000
    517       9.3232      0.00000
    518       9.3987      0.00000
    519       9.4112      0.00000
    520       9.4783      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.949  15.973 -16.253  -0.007   0.011   0.011  -0.007   0.009
 15.973   3.730  -6.563   0.009  -0.001  -0.005   0.010  -0.000
-16.253  -6.563  15.478  -0.012   0.002   0.007  -0.004   0.002
 -0.007   0.009  -0.012 -72.932  -0.003   0.004 -63.590  -0.002
  0.011  -0.001   0.002  -0.003 -72.985  -0.009  -0.002 -63.637
  0.011  -0.005   0.007   0.004  -0.009 -72.942   0.003  -0.008
 -0.007   0.010  -0.004 -63.590  -0.002   0.003 -55.499  -0.002
  0.009  -0.000   0.002  -0.002 -63.637  -0.008  -0.002 -55.540
  0.009  -0.005   0.006   0.003  -0.008 -63.600   0.002  -0.006
 -0.040  -0.017   0.055   8.751  -0.001   0.004   5.147  -0.001
 -0.001  -0.004   0.012  -0.001   8.736  -0.006  -0.001   5.147
  0.017   0.006  -0.007   0.004  -0.006   8.754   0.010  -0.005
  0.001  -0.003  -0.038   0.011   0.001  -0.013   0.006   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.029   0.007   0.008  -0.005   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.011   0.006   0.001   0.010
 -0.008  -0.002  -0.019   0.015   0.000   0.008   0.011   0.000
 -0.027  -0.008   0.076  -0.027  -0.001   0.024  -0.021  -0.001
  0.003   0.001  -0.002  -0.002   0.010  -0.001  -0.001   0.013
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.005  -0.003  -0.001  -0.006
 -0.008  -0.005   0.040  -0.023  -0.000   0.000  -0.021  -0.000
  0.037   0.032  -0.011   0.039   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.001  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.002  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.004   0.032  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.004  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.017   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.013   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.000   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.917  15.933 -16.249   0.013   0.011  -0.002   0.013   0.010
 15.933   3.752  -6.499  -0.002  -0.001   0.002  -0.003  -0.000
-16.249  -6.499  15.862   0.040   0.004  -0.021   0.023   0.004
  0.013  -0.002   0.040 -72.842  -0.002   0.017 -63.509  -0.001
  0.011  -0.001   0.004  -0.002 -72.861  -0.004  -0.001 -63.542
 -0.002   0.002  -0.021   0.017  -0.004 -72.839   0.004  -0.004
  0.013  -0.003   0.023 -63.509  -0.001   0.004 -55.424  -0.000
  0.010  -0.000   0.004  -0.001 -63.542  -0.004  -0.000 -55.464
 -0.003   0.003  -0.010   0.004  -0.004 -63.517  -0.004  -0.003
  0.021   0.003  -0.049   8.687  -0.008   0.101   5.082  -0.008
  0.002  -0.003   0.008  -0.008   8.843   0.003  -0.008   5.257
 -0.018  -0.006   0.040   0.101   0.003   8.794   0.111   0.004
  0.010  -0.052   0.060  -0.011  -0.001  -0.003  -0.009  -0.001
 -0.001   0.004  -0.005   0.007  -0.019  -0.001   0.006  -0.020
 -0.017  -0.032   0.039  -0.007   0.006   0.004  -0.006   0.006
 -0.004  -0.002   0.004  -0.001   0.012   0.007  -0.001   0.013
 -0.002  -0.028   0.033   0.004  -0.000   0.016   0.006  -0.000
 -0.087   0.027   0.117   0.010   0.001  -0.000   0.008   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.003   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.002  -0.004   0.001   0.000
 -0.040   0.014   0.061   0.003   0.001  -0.007   0.003   0.000
  0.155   0.065  -0.032  -0.031  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.030  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.023  -0.001   0.013  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.081   0.036  -0.019  -0.037  -0.001  -0.013  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.008   0.013  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.006  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.000  -0.001   0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.112   0.032   0.016  -0.120  -0.034  -0.018   0.005   0.001  -0.001   0.239  -0.014   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.112  -0.003   2.675   0.017  -0.375  -0.735  -0.018   0.400   0.020   0.000  -0.010  -0.080   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.017   2.032  -0.008  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.064
 -0.000   0.016   0.002  -0.375  -0.008   2.262   0.400   0.008  -0.295  -0.010  -0.000   0.009   0.071  -0.004   0.039   0.019
 -0.001  -0.120   0.003  -0.735  -0.018   0.400   0.804   0.019  -0.427  -0.021  -0.001   0.011   0.088  -0.013   0.078   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.070
  0.000  -0.018  -0.002   0.400   0.008  -0.295  -0.427  -0.009   0.335   0.011   0.000  -0.009  -0.077   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.080   0.005   0.071   0.088  -0.006  -0.077  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.014   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.007   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.039   0.078  -0.029  -0.042  -0.002   0.001   0.001  -0.049   0.007   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.064   0.019   0.001  -0.070  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.136  -0.000  -0.038   0.009   0.058   0.041  -0.009  -0.064  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.004   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000   0.011   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.424   0.015  -0.207  -0.463  -0.016   0.226   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.114  -0.273  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.207   0.000  -0.114  -0.005   0.066   0.130   0.006  -0.072  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.273  -0.012   0.130   0.305   0.014  -0.149  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.226  -0.001   0.130   0.006  -0.072  -0.149  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.116   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.006  -0.004  -0.000  -0.000   0.035  -0.003   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2627: real time      0.2633
    STRESS:  cpu time      2.9074: real time      2.9155
    FORCOR:  cpu time      0.4431: real time      0.4441
    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   963.19437   963.19437   963.19437
  Ewald    -952.50134  -743.80295 -1919.15549   896.91922   376.04699   436.39980
  Hartree 22223.72955 22335.97549 21277.94608   890.23629   355.92530   378.64042
  E(xc)   -4580.79216 -4580.89316 -4580.19258     0.29597    -0.18854     0.26897
  Local  -36628.47196-36944.45935-34721.28754 -1796.15898  -727.31502  -813.53774
  n-local   425.64777   428.68108   417.61740    -1.58555     9.30312     2.31090
  augment  3761.27742  3759.45550  3762.64394     2.48844    -0.64926     0.37697
  Kinetic 14787.03654 14780.81629 14798.27226     7.81143   -13.15947    -4.51085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.87981    -1.03273    -0.96155     0.00682    -0.03687    -0.05153
  in kB      -0.59314    -0.69624    -0.64825     0.00460    -0.02486    -0.03474
  external pressure =       -0.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.51
      direct lattice vectors                 reciprocal lattice vectors
    13.717457236  0.082867437  0.028330392     0.072647536  0.041874865 -0.000336199
    -6.792259044 11.783921708  0.027503620    -0.000510189  0.084568098 -0.000333575
     0.034372019  0.057998548 14.651231477    -0.000139517 -0.000239725  0.068254925

  length of vectors
    13.717736790 13.601336339 14.651386592     0.083852738  0.084570294  0.068255488


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.787E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.166E+01 0.663E+01 0.841E+00
   -.469E+02 0.198E+03 -.284E+03   0.489E+02 -.193E+03 0.286E+03   -.192E+01 -.500E+01 -.147E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.516E+01 -.841E+01 -.217E+01
   0.252E+03 -.155E+03 0.157E+03   -.257E+03 0.146E+03 -.159E+03   0.532E+01 0.826E+01 0.208E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.358E+01 0.524E+01 -.863E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.311E+01 0.750E+01 -.169E+01
   0.301E+03 -.954E+02 0.280E+03   -.304E+03 0.892E+02 -.278E+03   0.322E+01 0.618E+01 -.238E+01
   -.115E+03 -.114E+03 -.422E+03   0.117E+03 0.120E+03 0.423E+03   -.175E+01 -.611E+01 -.653E+00
   -.278E+03 0.159E+03 -.174E+03   0.281E+03 -.152E+03 0.173E+03   -.301E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.813E+02   0.189E+03 0.115E+03 -.805E+02   0.447E+00 0.169E+01 -.788E+00
   0.284E+03 -.426E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.191E-01 0.231E+00 -.428E+00
   -.612E+02 0.130E+03 0.664E+02   0.584E+02 -.132E+03 -.689E+02   0.279E+01 0.226E+01 0.245E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.386E+00 -.431E+00 0.712E+00
   0.704E+02 -.189E+03 -.151E+03   -.661E+02 0.193E+03 0.154E+03   -.426E+01 -.344E+01 -.312E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.884E+00 -.145E+01 0.112E+01
   -.519E+02 0.284E+03 0.185E+03   0.457E+02 -.282E+03 -.189E+03   0.622E+01 -.188E+01 0.350E+01
   -.510E+02 -.364E+03 0.393E+03   0.532E+02 0.360E+03 -.389E+03   -.214E+01 0.434E+01 -.396E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.210E+01 0.601E+00 -.765E+01
   0.375E+01 0.356E+03 0.247E+03   -.551E+01 -.347E+03 -.249E+03   0.176E+01 -.854E+01 0.136E+01
   0.383E+01 -.360E+03 -.267E+03   -.248E+01 0.353E+03 0.268E+03   -.134E+01 0.681E+01 -.453E+00
   0.205E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.269E+01 -.576E+00 0.760E+01
   0.728E+01 -.308E+03 -.987E+02   -.920E+00 0.305E+03 0.102E+03   -.634E+01 0.289E+01 -.343E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.991E+02   0.389E+01 -.270E+01 0.862E+01
   -.134E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.841E+02   -.222E+00 -.500E+00 -.368E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.130E-01 0.162E+01 -.464E+01
   0.150E+03 0.393E+02 -.112E+03   -.154E+03 -.397E+02 0.110E+03   0.351E+01 0.364E+00 0.263E+01
   0.137E+03 0.490E+02 -.459E+02   -.139E+03 -.471E+02 0.420E+02   0.239E+01 -.199E+01 0.408E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.259E+01
   -.156E+02 -.162E+03 -.956E+01   0.169E+02 0.160E+03 0.130E+02   -.137E+01 0.136E+01 -.356E+01
   -.970E+02 0.730E+02 -.825E+02   0.965E+02 -.726E+02 0.822E+02   0.529E+00 -.411E+00 0.308E+00
   0.791E+02 0.151E+03 0.140E+03   -.806E+02 -.150E+03 -.145E+03   0.154E+01 -.504E+00 0.470E+01
   -.128E+03 -.390E+02 0.781E+02   0.130E+03 0.378E+02 -.742E+02   -.217E+01 0.117E+01 -.408E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.293E+00 -.168E+01 0.457E+01
   0.315E+01 0.922E+02 0.558E+02   -.314E+01 -.928E+02 -.562E+02   -.266E-01 0.587E+00 0.409E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.359E+01 -.341E+00 -.263E+01
   0.987E+02 -.769E+02 0.618E+02   -.980E+02 0.767E+02 -.615E+02   -.720E+00 0.273E+00 -.309E+00
   -.924E+02 0.203E+02 0.398E+02   0.906E+02 -.222E+02 -.367E+02   0.186E+01 0.199E+01 -.319E+01
   -.163E+03 0.158E+02 -.226E+03   0.167E+03 -.409E+02 0.240E+03   -.400E+01 0.252E+02 -.145E+02
   -.134E+03 0.228E+01 -.297E+03   0.134E+03 -.310E+02 0.312E+03   -.749E+00 0.288E+02 -.153E+02
   0.211E+03 -.131E+03 -.357E+03   -.203E+03 0.143E+03 0.383E+03   -.775E+01 -.114E+02 -.262E+02
   -.243E+03 -.234E+02 0.253E+03   0.265E+03 0.245E+02 -.261E+03   -.211E+02 -.113E+01 0.755E+01
   0.260E+03 -.444E+02 0.306E+03   -.269E+03 0.732E+02 -.317E+03   0.860E+01 -.289E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.978E+01 0.102E+01
   0.453E+02 -.202E+03 -.264E+03   -.248E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.197E+02 0.208E+03   -.155E+03 0.442E+02 -.223E+03   0.268E+01 -.246E+02 0.157E+02
   0.127E+03 -.279E+01 0.298E+03   -.128E+03 0.318E+02 -.314E+03   0.108E+01 -.291E+02 0.162E+02
   -.144E+03 0.275E+02 -.599E+02   0.149E+03 -.571E+02 0.650E+02   -.575E+01 0.297E+02 -.509E+01
   -.218E+03 0.213E+02 0.184E+03   0.238E+03 -.180E+02 -.185E+03   -.199E+02 -.324E+01 0.101E+01
   0.231E+03 -.770E+02 -.149E+03   -.249E+03 0.761E+02 0.146E+03   0.190E+02 0.870E+00 0.323E+01
   -.149E+03 0.145E+03 0.270E+03   0.139E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.251E+02 -.210E+03   -.235E+03 -.261E+02 0.218E+03   0.212E+02 0.973E+00 -.792E+01
   -.314E+02 0.209E+03 0.252E+03   0.104E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.132E+03   0.271E+02 -.102E+02 -.357E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.803E+02   0.182E+03 0.308E+03 -.724E+02   0.750E+01 -.297E+02 -.796E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.771E+01 -.332E+02 -.584E+01
   0.402E+03 -.555E+02 -.322E+02   -.430E+03 0.415E+02 0.457E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.126E+02 -.120E+02
   -.815E+02 -.365E+03 0.237E+03   0.664E+02 0.392E+03 -.237E+03   0.152E+02 -.273E+02 0.427E-01
   0.388E+03 -.181E+03 0.246E+02   -.415E+03 0.181E+03 -.949E+01   0.271E+02 0.596E+00 -.151E+02
   -.179E+03 0.140E+03 -.244E+03   0.189E+03 -.148E+03 0.255E+03   -.998E+01 0.846E+01 -.111E+02
   0.409E+03 -.185E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.466E+01 -.841E+01
   -.643E+02 0.287E+03 0.314E+02   0.850E+02 -.292E+03 -.160E+02   -.207E+02 0.469E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.201E+03 0.334E+03 -.184E+03   0.119E+02 -.124E+02 0.118E+02
   -.347E+03 0.245E+03 -.888E+02   0.378E+03 -.243E+03 0.774E+02   -.314E+02 -.156E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.175E+03 0.252E+03 -.206E+03   0.683E+01 -.106E+02 0.141E+02
   0.659E+02 -.283E+03 -.573E+02   -.865E+02 0.288E+03 0.428E+02   0.207E+02 -.414E+01 0.146E+02
   -.410E+03 0.521E+02 0.116E+02   0.437E+03 -.378E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.208E+02   0.412E+03 -.205E+03 -.378E+02   -.271E+02 0.682E-01 0.170E+02
   0.183E+03 0.341E+03 -.471E+02   -.167E+03 -.369E+03 0.468E+02   -.163E+02 0.276E+02 0.383E+00
   0.157E+03 0.283E+03 -.121E+03   -.150E+03 -.314E+03 0.115E+03   -.775E+01 0.314E+02 0.593E+01
   0.161E+03 0.307E+03 -.519E+02   -.152E+03 -.340E+03 0.473E+02   -.852E+01 0.326E+02 0.463E+01
   0.698E+02 -.141E+03 -.331E+03   -.481E+02 0.148E+03 0.355E+03   -.219E+02 -.621E+01 -.239E+02
   0.514E+02 -.222E+03 -.365E+03   -.284E+02 0.233E+03 0.386E+03   -.231E+02 -.109E+02 -.210E+02
   0.844E+02 0.102E+03 -.335E+03   -.950E+02 -.804E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.199E+02 0.277E+03 0.360E+03   -.355E+01 -.293E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.878E+02 0.106E+03 0.292E+03   0.668E+02 -.112E+03 -.317E+03   0.211E+02 0.602E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.879E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.889E+02 -.346E+03   -.122E+02 0.206E+02 0.187E+02
   -.369E+01 -.293E+03 -.245E+03   0.262E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.509E+02 0.247E+03 0.348E+03   0.277E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.887E+02 0.400E+03   -.232E+03 0.859E+02 -.422E+03   0.119E+02 0.281E+01 0.217E+02
   -.659E+02 0.370E+02 -.492E+03   0.734E+02 -.350E+02 0.513E+03   -.757E+01 -.192E+01 -.207E+02
   0.209E+03 -.777E+02 0.345E+03   -.219E+03 0.758E+02 -.360E+03   0.104E+02 0.190E+01 0.151E+02
   0.188E+03 -.250E+02 0.280E+03   -.184E+03 0.456E+02 -.302E+03   -.380E+01 -.206E+02 0.225E+02
   -.184E+03 0.169E+02 -.300E+03   0.179E+03 -.366E+02 0.323E+03   0.448E+01 0.197E+02 -.228E+02
   -.235E+03 0.989E+02 -.377E+03   0.247E+03 -.963E+02 0.400E+03   -.120E+02 -.263E+01 -.223E+02
   0.135E+03 -.245E+03 -.979E+02   -.140E+03 0.258E+03 0.778E+02   0.439E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.210E+03   -.141E+03 0.303E+03 0.203E+03   0.561E+01 -.169E+02 0.750E+01
   0.147E+03 0.282E+03 -.708E+02   -.147E+03 -.298E+03 0.448E+02   0.595E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.600E+02   0.323E+03 0.232E+03 -.671E+02   -.177E+02 -.126E+00 0.719E+01
   0.171E+03 0.362E+03 0.158E+02   -.175E+03 -.388E+03 -.394E+02   0.435E+01 0.260E+02 0.237E+02
   0.978E+02 0.275E+03 -.506E+02   -.974E+02 -.298E+03 0.281E+02   -.460E+00 0.234E+02 0.226E+02
   -.379E+03 0.796E+02 -.102E+03   0.404E+03 -.877E+02 0.838E+02   -.255E+02 0.821E+01 0.183E+02
   -.427E+03 0.508E+02 0.123E+03   0.444E+03 -.549E+02 -.130E+03   -.173E+02 0.413E+01 0.678E+01
   0.812E+02 -.374E+03 -.141E+03   -.790E+02 0.398E+03 0.133E+03   -.225E+01 -.241E+02 0.789E+01
   0.405E+03 -.593E+02 -.108E+03   -.423E+03 0.635E+02 0.115E+03   0.182E+02 -.422E+01 -.725E+01
   0.218E+02 0.340E+03 0.189E+03   -.222E+02 -.357E+03 -.181E+03   0.407E+00 0.172E+02 -.765E+01
   0.543E+03 -.614E+01 -.397E+02   -.568E+03 0.851E+01 0.466E+02   0.256E+02 -.236E+01 -.695E+01
   0.377E+03 -.704E+02 0.728E+02   -.402E+03 0.776E+02 -.543E+02   0.251E+02 -.729E+01 -.186E+02
   -.136E+03 0.231E+03 0.661E+02   0.138E+03 -.244E+03 -.456E+02   -.289E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.599E+01 0.157E+02 -.778E+01
   -.164E+03 -.370E+03 -.283E+01   0.168E+03 0.397E+03 0.264E+02   -.423E+01 -.273E+02 -.237E+02
   -.857E+02 -.281E+03 -.198E+01   0.855E+02 0.306E+03 0.248E+02   0.226E+00 -.243E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.103E+00 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.909E+01 0.245E+00 -.503E+01   0.190E-11 -.625E-12 -.412E-12   0.892E+01 -.356E-01 0.541E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87321      5.85462      9.74890         0.129136      0.047702      0.005848
      1.55230      5.21141     11.33479         0.003446      0.001361     -0.007256
      8.40113      1.30966      6.44418         0.009202     -0.004440      0.002192
     -1.48092     10.64296      8.25642         0.002942     -0.008181     -0.012569
      5.40353      6.71388      3.31649        -0.009903     -0.005985     -0.000482
     -3.00392      7.97543      8.14541        -0.006297     -0.003892      0.013725
      3.74628      4.05200      3.36521         0.006367     -0.014446      0.002296
      3.17759      7.83590     11.28202        -0.007159     -0.006278     -0.006798
      9.91109      3.97017      6.58237        -0.001561      0.001701     -0.004520
     -3.63122     11.81825     13.14192        -0.004483     -0.007092      0.010417
     -1.51136      2.73661     13.06434        -0.010830     -0.000639     -0.002857
      5.39320      9.15967     13.17135         0.003460      0.003763     -0.012158
      8.45975      9.18792      1.63155         0.003936     -0.002312     -0.007130
      1.57324      2.77060      1.45094        -0.001583     -0.006129     -0.000528
     10.59175      0.09769      1.55088         0.000661      0.006465     -0.002337
     -1.50784      5.24278      8.20040        -0.006817      0.012093     -0.005942
      3.12026      7.82543      8.21048        -0.001896      0.008660      0.017392
      9.97118      3.92335      3.41876        -0.005257     -0.006893      0.005865
      5.29207      1.31867      3.41186        -0.000944     -0.008549     -0.012106
      1.66475     10.61492     11.25265         0.005150      0.005492     -0.011676
     -3.02204      8.00132     11.29588        -0.009430      0.000239     -0.009897
      8.41344      6.70077      6.51228         0.017715     -0.008652     -0.009792
      3.74524      4.08321      6.36905         0.017820      0.003909     -0.002677
     -1.49312      2.67722      1.61107         0.004321     -0.003422     -0.004787
     -1.41505     10.69876     11.38300         0.008203      0.000826     -0.006453
     -1.46198      5.26756     11.40667         0.001342     -0.002050      0.008982
      5.34076      1.30737      6.49198         0.007608     -0.006850     -0.007055
      5.40045      9.13918      1.63291         0.001029     -0.003530     -0.007825
      5.38244      6.78118      6.37913         0.000096     -0.000062     -0.004798
     -3.68138     11.77208      1.54456        -0.001619      0.002450      0.006719
      1.51154      5.18438      8.20940        -0.005514      0.005514      0.003127
      1.58092     10.65099      8.19891         0.002814     -0.000723     -0.001944
      8.37151      1.23450      3.31069        -0.014250     -0.002785      0.004085
      8.45775      9.23269     13.07821        -0.004517     -0.002277      0.001639
      8.41595      6.65066      3.29121        -0.001646     -0.004186     -0.006852
     10.63608      0.14727     13.13800         0.002206      0.000466     -0.010166
      1.53936      2.76594     12.99237        -0.002357      0.003878     -0.000455
     11.76176      1.32214      1.92733         0.008684      0.019898      0.007449
     -1.87983      9.29525     11.69186         0.004762      0.005819      0.006622
      0.03248      5.44022     11.88343        -0.037030     -0.001942     -0.004724
     -1.81482      6.91180      7.96956        -0.017743      0.020748      0.012491
      1.84281      6.65582      7.97761         0.008015     -0.009787      0.001923
      6.83381      1.56111      6.85759        -0.004518      0.005734      0.001146
      4.92682     10.85455     13.16244        -0.009585      0.019323      0.009996
      6.80064      9.47827      2.12598        -0.008081      0.000118     -0.004084
     -4.77049     10.57296     12.73780        -0.015408     -0.024464     -0.003121
      8.82378      2.63987      2.98773        -0.006466     -0.015705      0.000372
      4.99733      5.31429      6.47002         0.003460      0.017218      0.006790
      4.94660      2.97501      3.38026        -0.009516      0.010076      0.014469
      2.04036      8.96081     11.16336        -0.004855     -0.028202      0.002496
      0.09033     10.37059      7.84229         0.029519      0.002176      0.008500
      8.72746      5.03581      6.75902        -0.001538     -0.006935     -0.018650
      0.12992      2.42053     12.52749         0.001103     -0.001967      0.001621
      2.03895      1.07436      1.48487        -0.003077     -0.001464     -0.008577
      6.92817      6.44828      2.79800         0.021734     -0.002575      0.004951
     11.34688      3.76004      2.36883         0.013660     -0.012500     -0.013734
     -2.27320     11.74876     12.05520         0.005724      0.006130     -0.001467
     -2.07291      4.14759     12.23147         0.005923      0.001898      0.000583
     11.14374      4.19774      7.55421        -0.009087     -0.002356     -0.005661
      4.32171      7.69998      6.96750         0.002038     -0.005310     -0.006088
      4.84218      0.25116      7.50893        -0.006548      0.002888      0.008780
      4.31983      8.17145     12.32331        -0.014530     -0.001766     -0.003122
      4.81265      8.00737      2.51980        -0.003570      0.006719     -0.002430
      4.25079      0.33048      2.45840        -0.010363      0.004280     -0.005873
     -4.23903      7.74598      7.17077         0.017990     -0.003739      0.007475
      2.12285      3.86358     12.05167        -0.001870     -0.011244     -0.002138
      2.67433      3.78264      2.22386         0.007774      0.000522      0.009294
      2.70082     11.57369     12.23146         0.023015     -0.006149      0.024509
      9.01601      7.78545      2.47707        -0.007373     -0.003950     -0.000067
      2.07968     11.68145      7.16033        -0.009272     -0.008194      0.007616
      2.55714      4.26106      7.62338        -0.018593      0.013616      0.025993
     -4.37862      8.11931     12.36955        -0.016106      0.018315      0.019956
      9.25462      0.18680      2.66096        -0.007042      0.005556      0.014340
     -0.05371      2.83325      2.07195        -0.014970      0.000093      0.000334
      0.02852     10.89634     11.78213         0.005989      0.004399      0.006569
     -2.16161      6.55820     11.74207         0.014696     -0.023018     -0.003012
      0.14157      4.86154      7.68019         0.011615     -0.002619      0.003331
      2.37578      9.39793      7.99054        -0.008523      0.011442      0.000707
      4.56284      2.56102      6.72733        -0.003832     -0.014160     -0.003308
      7.02859      9.08818     12.57942         0.007114     -0.000109      0.004381
      4.47777     10.31670      1.82473        -0.001698     -0.009480     -0.012466
      2.45511      1.57908     12.83086        -0.013287      0.031142      0.008404
      9.14623      5.37885      2.94810        -0.009232      0.012300      0.005580
      6.73612      7.05366      6.98000        -0.026216      0.000095     -0.007033
      6.93600      0.99717      2.90528         0.009432      0.001199      0.003150
     -2.36860      9.46638      7.74225        -0.012971     -0.015992      0.005331
      2.44497      6.44478     11.74639         0.017178      0.006527     -0.009392
      4.45828      5.49855      3.02725        -0.007593      0.004294      0.002570
     11.23491      1.46022     12.65033        -0.011408     -0.011506      0.002073
     -4.30242     10.47186      2.04211        -0.000596      0.007987      0.002962
      9.28478      2.47674      6.98349        -0.003249     -0.002154      0.003117
     -1.59597      2.95058      0.11050        -0.004627     -0.010350      0.010802
     -1.53585     10.96515      9.84142        -0.000518      0.001811      0.005617
     -1.45375      4.92164      9.94549         0.001069     -0.005427      0.027247
      3.80708      7.59197      9.78618        -0.005497     -0.006183     -0.008766
      5.24154      0.73472      5.09867        -0.000475      0.002173      0.004300
      5.41150      8.62724      0.20993        -0.002491     -0.007372      0.010379
     -3.11410     11.57978      0.12962        -0.009688     -0.010851      0.015277
     10.37734      3.83694      5.05106        -0.002766     -0.003140      0.017757
      5.44435      7.18541      4.86609        -0.001331     -0.004212      0.011339
     -3.47350      8.10302      9.67495         0.008791      0.003433     -0.036632
      1.51311      4.90266      9.74981         0.015354      0.007374     -0.008824
      3.05968      4.13078      4.81683        -0.006150      0.008863     -0.016569
     10.07668      0.31751     14.55826         0.006855      0.001866     -0.037216
      8.52464      8.98744     14.58377         0.000591      0.010551     -0.005253
      8.48321      0.99762      4.85785         0.002745      0.004620     -0.007343
      1.68752     11.24460      9.58225        -0.005523     -0.011007     -0.022501
      1.53457      3.30760     14.40404        -0.006089      0.005730     -0.001773
      8.39506      6.98910      4.75444        -0.005319      0.003752     -0.012001
 -----------------------------------------------------------------------------------
    total drift:                               -0.178343      0.209252      0.383690


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97214367 eV

  energy  without entropy=    -1008.97214367  energy(sigma->0) =    -1008.97214367
 
 d Force = 0.5017723E-03[ 0.475E-03, 0.528E-03]  d Energy = 0.3443056E-04 0.467E-03
 d Force = 0.3349406E+01[ 0.335E+01, 0.335E+01]  d Ewald  = 0.3346437E+01 0.297E-02


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


    POTLOK:  cpu time      2.3023: real time      2.3114


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


 stress matrix after NEB project (eV)
     -0.87981      0.00916     -0.05153
      0.00682     -1.03273     -0.03915
     -0.05141     -0.03687     -0.96155
  FORCES: max atom, RMS     0.137789    0.021681
  FORCE total and by dimension    0.226358    0.129136
  Stress total and by dimension    1.665383    1.032731
 Conjugate gradient step on ions:
 trial-energy change:   -0.000034  1 .order   -0.000489   -0.000520   -0.000457
  (g-gl).g = 0.896E-03      g.g   = 0.126E-02  gl.gl    = 0.111E-02
 g(Force)  = 0.112E-02   g(Stress)= 0.138E-03 ortho     =-0.527E-04
 gamma     =   0.80896
 trial     =   0.42807
 opt step  =   1.71227  (harmonic =   3.55564) maximal distance =0.00844248
 next E    = -1008.974269   (d E  =  -0.00216)


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


    WAVPRE:  cpu time      0.0205: real time      0.0207
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45303.38 KBytes
  max/ min on nodes  :       1550.21        991.94

    ORTHCH:  cpu time      0.1658: real time      0.1662
    POTLOK:  cpu time      2.3329: real time      2.3391
    EDDIAG:  cpu time      0.5195: real time      0.5211
     LOOP+:  cpu time     54.9140: real time     55.0743


--------------------------------------- Ionic step       13  -------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    TRIAL :  cpu time      2.8287: real time      2.8368
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8364: real time      2.8445

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) : 0.6816335E-02  (-0.1989351E+00)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3393662 magnetization       0.0572481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.19293966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26004439
  PAW double counting   =     84554.87311337   -91989.22913143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.94952146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96532516 eV

  energy without entropy =    -1008.96532516  energy(sigma->0) =    -1008.96532516


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




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


    TRIAL :  cpu time      3.1937: real time      3.2028
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1949: real time      3.2041

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.4486695E-02  (-0.4486695E-02)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3393662 magnetization       0.0572481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.19293966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26004439
  PAW double counting   =     84554.87311337   -91989.22913143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.95400816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96981185 eV

  energy without entropy =    -1008.96981185  energy(sigma->0) =    -1008.96981185


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




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


    TRIAL :  cpu time      3.5744: real time      3.5844
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5754: real time      3.5857

 eigenvalue-minimisations  :  4030
 total energy-change (2. order) :-0.2655153E-03  (-0.2655150E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3393662 magnetization       0.0572481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.19293966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26004439
  PAW double counting   =     84554.87311337   -91989.22913143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.95427367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97007737 eV

  energy without entropy =    -1008.97007737  energy(sigma->0) =    -1008.97007737


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




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


    TRIAL :  cpu time      2.5747: real time      2.5822
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5755: real time      2.5850

 eigenvalue-minimisations  :  2630
 total energy-change (2. order) :-0.2531480E-04  (-0.2531445E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3393662 magnetization       0.0572481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.19293966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26004439
  PAW double counting   =     84554.87311337   -91989.22913143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.95429899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97010268 eV

  energy without entropy =    -1008.97010268  energy(sigma->0) =    -1008.97010268


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1541: real time      2.1602
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1649: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      2.3203: real time      2.3270

 eigenvalue-minimisations  :  1930
 total energy-change (2. order) :-0.1422915E-05  (-0.1422955E-05)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3324753 magnetization       0.0566328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.19293966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26004439
  PAW double counting   =     84554.87311337   -91989.22913143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.95430041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97010410 eV

  energy without entropy =    -1008.97010410  energy(sigma->0) =    -1008.97010410


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4844: real time      0.4859
    SETDIJ:  cpu time      1.8122: real time      1.8170
    TRIAL :  cpu time      1.9386: real time      1.9441
    CORREC:  cpu time      3.1858: real time      3.1952
    CHARGE:  cpu time      0.1974: real time      0.1978
    --------------------------------------------
      LOOP:  cpu time      7.6196: real time      7.6413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3117552E-03  (-0.8017137E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3309659 magnetization       0.0565687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.79185808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41001434
  PAW double counting   =     84554.89178832   -91988.85752501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.89594505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97041586 eV

  energy without entropy =    -1008.97041586  energy(sigma->0) =    -1008.97041586


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5141: real time      0.5154
    SETDIJ:  cpu time      1.8563: real time      1.8613
    TRIAL :  cpu time      1.8675: real time      1.8732
    CORREC:  cpu time      3.2042: real time      3.2131
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.5987: real time      7.6202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8277196E-04  (-0.2872172E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3373609 magnetization       0.0564222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.36709568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39112708
  PAW double counting   =     84554.56382603   -91988.36707691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.46438880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97049863 eV

  energy without entropy =    -1008.97049863  energy(sigma->0) =    -1008.97049863


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4890
    SETDIJ:  cpu time      1.8641: real time      1.8691
    TRIAL :  cpu time      1.8700: real time      1.8752
    CORREC:  cpu time      3.2990: real time      3.3071
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.6864: real time      7.7068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2975419E-03  (-0.1231234E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3363985 magnetization       0.0565860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.08608048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34951866
  PAW double counting   =     84556.34589496   -91990.64120869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.21203025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97079617 eV

  energy without entropy =    -1008.97079617  energy(sigma->0) =    -1008.97079617


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5043: real time      0.5055
    SETDIJ:  cpu time      1.8487: real time      1.8531
    TRIAL :  cpu time      1.8797: real time      1.8845
    CORREC:  cpu time      3.3128: real time      3.3210
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.7031: real time      7.7223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047438E-03  (-0.7589604E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3330329 magnetization       0.0568284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.88988165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33055309
  PAW double counting   =     84556.89903242   -91991.20063861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.38307581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97090092 eV

  energy without entropy =    -1008.97090092  energy(sigma->0) =    -1008.97090092


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4867: real time      0.4879
    SETDIJ:  cpu time      1.8775: real time      1.8819
    TRIAL :  cpu time      1.8916: real time      1.8963
    CORREC:  cpu time      3.2098: real time      3.2177
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.6217: real time      7.6406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6174589E-04  (-0.9043460E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3272418 magnetization       0.0569428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.81045864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32031499
  PAW double counting   =     84557.15804067   -91991.33631299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.57565632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97096266 eV

  energy without entropy =    -1008.97096266  energy(sigma->0) =    -1008.97096266


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4861
    SETDIJ:  cpu time      1.8341: real time      1.8384
    TRIAL :  cpu time      1.8963: real time      1.9011
    CORREC:  cpu time      3.2058: real time      3.2136
    CHARGE:  cpu time      0.1814: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      7.6033: real time      7.6222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9089064E-04  (-0.4605630E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3247055 magnetization       0.0569248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.93168472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31883393
  PAW double counting   =     84557.01081728   -91990.95561835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.68651133
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97105355 eV

  energy without entropy =    -1008.97105355  energy(sigma->0) =    -1008.97105355


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4993: real time      0.5004
    SETDIJ:  cpu time      1.8757: real time      1.8801
    TRIAL :  cpu time      1.9305: real time      1.9353
    CORREC:  cpu time      3.2460: real time      3.2539
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.7193: real time      7.7384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7485677E-04  (-0.3656645E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3453280 magnetization       0.0566469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.77302070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30986547
  PAW double counting   =     84556.36865551   -91990.13134378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.01839455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97112841 eV

  energy without entropy =    -1008.97112841  energy(sigma->0) =    -1008.97112841


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




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


    POTLOK:  cpu time      0.5113: real time      0.5125
    SETDIJ:  cpu time      1.8305: real time      1.8348
    TRIAL :  cpu time      1.9219: real time      1.9268
    CORREC:  cpu time      3.3278: real time      3.3360
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.7477: real time      7.7669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2094001E-02  (-0.1626411E-02)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3418817 magnetization       0.0570010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.54910434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32012474
  PAW double counting   =     84550.24224925   -91984.70340297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.55201071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96903441 eV

  energy without entropy =    -1008.96903441  energy(sigma->0) =    -1008.96903441


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4876: real time      0.4887
    SETDIJ:  cpu time      1.8224: real time      1.8267
    TRIAL :  cpu time      1.9014: real time      1.9062
    CORREC:  cpu time      3.1985: real time      3.2063
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.5664: real time      7.5848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583612E-02  (-0.3596941E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3415778 magnetization       0.0573101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.03846839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29974936
  PAW double counting   =     84549.90934892   -91984.08798266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.32637489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97061802 eV

  energy without entropy =    -1008.97061802  energy(sigma->0) =    -1008.97061802


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4900
    SETDIJ:  cpu time      1.8410: real time      1.8460
    TRIAL :  cpu time      1.8826: real time      1.8873
    CORREC:  cpu time      3.2335: real time      3.2415
    CHARGE:  cpu time      0.1630: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.6099: real time      7.6294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3049016E-03  (-0.1277012E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3413668 magnetization       0.0574897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.14452979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30349267
  PAW double counting   =     84550.40041362   -91984.61033010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.19307897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97092292 eV

  energy without entropy =    -1008.97092292  energy(sigma->0) =    -1008.97092292


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5044: real time      0.5056
    SETDIJ:  cpu time      1.8316: real time      1.8359
    TRIAL :  cpu time      1.8850: real time      1.8897
    CORREC:  cpu time      3.2381: real time      3.2461
    CHARGE:  cpu time      0.1553: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.6155: real time      7.6341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7365248E-04  (-0.1510334E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3396747 magnetization       0.0575817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.27647203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30899838
  PAW double counting   =     84551.13280947   -91985.39930464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.01013740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97099658 eV

  energy without entropy =    -1008.97099658  energy(sigma->0) =    -1008.97099658


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4853: real time      0.4864
    SETDIJ:  cpu time      1.8481: real time      1.8524
    TRIAL :  cpu time      1.9276: real time      1.9324
    CORREC:  cpu time      3.2455: real time      3.2534
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.6629: real time      7.6816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7857528E-04  (-0.4864040E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3398878 magnetization       0.0573760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.14446302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30500680
  PAW double counting   =     84551.84724956   -91986.05016267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.20181545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97107515 eV

  energy without entropy =    -1008.97107515  energy(sigma->0) =    -1008.97107515


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4918: real time      0.4930
    SETDIJ:  cpu time      1.8216: real time      1.8259
    TRIAL :  cpu time      1.8716: real time      1.8763
    CORREC:  cpu time      3.3448: real time      3.3529
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.6872: real time      7.7060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3101517E-04  (-0.5630871E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3396295 magnetization       0.0571147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.17351203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30676540
  PAW double counting   =     84552.10338999   -91986.33811064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.14274852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97110617 eV

  energy without entropy =    -1008.97110617  energy(sigma->0) =    -1008.97110617


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4877
    SETDIJ:  cpu time      1.8491: real time      1.8534
    TRIAL :  cpu time      1.9114: real time      1.9162
    CORREC:  cpu time      3.1930: real time      3.2008
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.5972: real time      7.6158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3462851E-04  (-0.3798609E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3394849 magnetization       0.0572278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.11388101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30580327
  PAW double counting   =     84552.47996603   -91986.71466747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.20147125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97114080 eV

  energy without entropy =    -1008.97114080  energy(sigma->0) =    -1008.97114080


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5431: real time      0.5444
    SETDIJ:  cpu time      1.8617: real time      1.8661
    TRIAL :  cpu time      1.8920: real time      1.8967
    CORREC:  cpu time      3.2763: real time      3.2843
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7305: real time      7.7494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3055917E-04  (-0.4068089E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3390861 magnetization       0.0572848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.11167447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30649272
  PAW double counting   =     84552.68421427   -91986.92188224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.20143126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97117135 eV

  energy without entropy =    -1008.97117135  energy(sigma->0) =    -1008.97117135


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4852: real time      0.4863
    SETDIJ:  cpu time      1.8734: real time      1.8778
    TRIAL :  cpu time      2.0609: real time      2.0661
    CORREC:  cpu time      3.2347: real time      3.2426
    CHARGE:  cpu time      0.1568: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.8125: real time      7.8315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3174591E-04  (-0.2479162E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3391111 magnetization       0.0571335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.07732529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30667253
  PAW double counting   =     84552.99568134   -91987.22260903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.24673228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97120310 eV

  energy without entropy =    -1008.97120310  energy(sigma->0) =    -1008.97120310


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4866: real time      0.4878
    SETDIJ:  cpu time      1.8344: real time      1.8387
    TRIAL :  cpu time      1.8719: real time      1.8766
    CORREC:  cpu time      3.3641: real time      3.3723
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.7141: real time      7.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2044986E-04  (-0.1893855E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3384832 magnetization       0.0571500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.09890513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30841214
  PAW double counting   =     84553.16858041   -91987.40911007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.21331055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97122355 eV

  energy without entropy =    -1008.97122355  energy(sigma->0) =    -1008.97122355


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4852: real time      0.4863
    SETDIJ:  cpu time      1.8293: real time      1.8336
    TRIAL :  cpu time      1.8715: real time      1.8762
    CORREC:  cpu time      3.2417: real time      3.2496
    CHARGE:  cpu time      0.1687: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      7.5971: real time      7.6160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1776167E-04  (-0.1026814E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3390582 magnetization       0.0571368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.99661247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30543631
  PAW double counting   =     84553.20288069   -91987.39415136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.36190412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97124131 eV

  energy without entropy =    -1008.97124131  energy(sigma->0) =    -1008.97124131


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4896: real time      0.4908
    SETDIJ:  cpu time      1.8487: real time      1.8530
    TRIAL :  cpu time      1.9565: real time      1.9614
    CORREC:  cpu time      3.2301: real time      3.2381
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.6820: real time      7.7008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5669179E-05  (-0.2125088E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3389375 magnetization       0.0570891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.11473394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31038452
  PAW double counting   =     84553.40062959   -91987.65213817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.18849862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97124698 eV

  energy without entropy =    -1008.97124698  energy(sigma->0) =    -1008.97124698


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4881: real time      0.4893
    SETDIJ:  cpu time      1.9011: real time      1.9056
    TRIAL :  cpu time      2.0449: real time      2.0501
    CORREC:  cpu time      3.2257: real time      3.2336
    CHARGE:  cpu time      0.1575: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.8185: real time      7.8378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1960063E-04  (-0.9931192E-05)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3381758 magnetization       0.0570904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.11736158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31192568
  PAW double counting   =     84553.61422430   -91987.87019237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.18297224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97126658 eV

  energy without entropy =    -1008.97126658  energy(sigma->0) =    -1008.97126658


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




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4900
    SETDIJ:  cpu time      1.8601: real time      1.8645
    TRIAL :  cpu time      1.9293: real time      1.9341
    CORREC:  cpu time      3.2438: real time      3.2517
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.6779: real time      7.6969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8769013E-05  (-0.1572766E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3380349 magnetization       0.0570886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.97822595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30704531
  PAW double counting   =     84553.51347465   -91987.70065556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.38602343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97127535 eV

  energy without entropy =    -1008.97127535  energy(sigma->0) =    -1008.97127535


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




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4863: real time      0.4875
    SETDIJ:  cpu time      1.8589: real time      1.8633
    TRIAL :  cpu time      1.9064: real time      1.9112
    CORREC:  cpu time      3.3736: real time      3.3819
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.7848: real time      7.8039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1528182E-04  (-0.5399655E-05)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3384167 magnetization       0.0570750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65826.97388160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30820784
  PAW double counting   =     84553.67763416   -91987.86457791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.39178275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97129063 eV

  energy without entropy =    -1008.97129063  energy(sigma->0) =    -1008.97129063


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




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4873: real time      0.4884
    SETDIJ:  cpu time      1.8735: real time      1.8779
    TRIAL :  cpu time      1.9647: real time      1.9697
    CORREC:  cpu time      3.2721: real time      3.2801
    EDDIAG:  cpu time      0.5214: real time      0.5226
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      8.2813: real time      8.3019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3115827E-05  (-0.6386444E-05)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3384711 magnetization       0.0570518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.14213506
  Ewald energy   TEWEN  =     -3625.14586702
  -Hartree energ DENC   =    -65827.05321642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31157018
  PAW double counting   =     84553.80598310   -91988.03279399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.27594624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97129375 eV

  energy without entropy =    -1008.97129375  energy(sigma->0) =    -1008.97129375


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


  average scaling for gradient   0.3461


 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 -86.1210       2 -53.9135       3 -54.1904       4 -54.2225       5 -53.7763
       6 -51.7274       7 -51.9345       8 -52.4329       9 -51.6688      10-106.0087
      11-105.8975      12-105.5139      13-105.8943      14-105.4056      15-106.0263
      16-104.7413      17-106.0168      18-105.3551      19-105.6800      20-105.8150
      21-105.3423      22-104.7920      23-105.6245      24 -84.9000      25 -85.5264
      26 -85.1847      27 -86.0322      28 -85.4224      29 -85.2358      30 -85.0349
      31 -85.2584      32 -86.1299      33 -85.5104      34 -84.9082      35 -85.2060
      36 -85.0688      37 -85.4168      38-125.2956      39-125.5294      40-126.2013
      41-123.5344      42-125.4833      43-126.8095      44-125.2898      45-125.5757
      46-125.3056      47-125.5002      48-125.3869      49-123.9499      50-124.3014
      51-126.8660      52-123.4791      53-125.5596      54-125.2538      55-126.2241
      56-125.0633      57-125.5826      58-125.3285      59-123.4207      60-125.4881
      61-126.7390      62-124.1509      63-126.2424      64-125.3442      65-123.4528
      66-126.2675      67-123.8104      68-125.4146      69-125.3632      70-126.7804
      71-125.3916      72-125.0604      73-125.6034      74-125.0486      75-125.5741
      76-125.3179      77-125.0456      78-126.0670      79-125.8737      80-125.0811
      81-125.6662      82-125.6602      83-125.3147      84-125.0598      85-125.5200
      86-125.0965      87-125.2864      88-125.0756      89-125.2831      90-125.2801
      91-125.0713      92-125.2881      93-126.6226      94-125.1549      95-124.8712
      96-125.8961      97-125.4669      98-125.3367      99-123.6777     100-126.1886
     101-123.6821     102-126.3090     103-123.7545     104-125.3524     105-125.3029
     106-126.5979     107-125.9618     108-125.4150     109-125.1605
 
 
 
 E-fermi :   1.7344     XC(G=0):  -6.4996     alpha+bet : -5.9172

 Fermi energy:         1.7344489466

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1695      1.00000
      2    -140.1366      1.00000
      3    -139.8599      1.00000
      4    -139.7212      1.00000
      5    -138.3691      1.00000
      6    -137.8694      1.00000
      7    -137.6614      1.00000
      8    -137.6051      1.00000
      9    -113.5144      1.00000
     10    -106.8509      1.00000
     11    -106.8435      1.00000
     12    -106.8328      1.00000
     13    -106.7206      1.00000
     14    -106.7187      1.00000
     15    -106.6391      1.00000
     16    -106.5037      1.00000
     17    -106.4486      1.00000
     18    -106.3378      1.00000
     19    -106.2284      1.00000
     20    -106.1792      1.00000
     21    -106.1651      1.00000
     22    -105.6153      1.00000
     23    -105.5642      1.00000
     24     -94.4222      1.00000
     25     -94.4019      1.00000
     26     -94.3865      1.00000
     27     -94.3728      1.00000
     28     -94.3392      1.00000
     29     -94.3049      1.00000
     30     -94.1016      1.00000
     31     -94.0902      1.00000
     32     -94.0443      1.00000
     33     -93.9596      1.00000
     34     -93.9491      1.00000
     35     -93.9043      1.00000
     36     -92.6089      1.00000
     37     -92.5845      1.00000
     38     -92.5618      1.00000
     39     -92.1192      1.00000
     40     -92.0729      1.00000
     41     -92.0609      1.00000
     42     -91.9222      1.00000
     43     -91.8627      1.00000
     44     -91.8596      1.00000
     45     -91.8492      1.00000
     46     -91.8019      1.00000
     47     -91.7916      1.00000
     48     -69.4837      1.00000
     49     -69.4233      1.00000
     50     -69.3535      1.00000
     51     -66.5915      1.00000
     52     -66.5907      1.00000
     53     -66.5783      1.00000
     54     -66.5729      1.00000
     55     -66.5713      1.00000
     56     -66.5697      1.00000
     57     -66.5598      1.00000
     58     -66.5543      1.00000
     59     -66.5517      1.00000
     60     -66.4623      1.00000
     61     -66.4610      1.00000
     62     -66.4547      1.00000
     63     -66.4499      1.00000
     64     -66.4340      1.00000
     65     -66.4297      1.00000
     66     -66.3945      1.00000
     67     -66.3672      1.00000
     68     -66.3412      1.00000
     69     -66.2585      1.00000
     70     -66.2353      1.00000
     71     -66.2026      1.00000
     72     -66.2018      1.00000
     73     -66.1896      1.00000
     74     -66.1399      1.00000
     75     -66.0929      1.00000
     76     -66.0735      1.00000
     77     -66.0333      1.00000
     78     -65.9847      1.00000
     79     -65.9675      1.00000
     80     -65.9359      1.00000
     81     -65.9213      1.00000
     82     -65.9201      1.00000
     83     -65.9133      1.00000
     84     -65.8998      1.00000
     85     -65.8737      1.00000
     86     -65.8605      1.00000
     87     -65.3860      1.00000
     88     -65.3428      1.00000
     89     -65.3330      1.00000
     90     -65.3022      1.00000
     91     -65.2933      1.00000
     92     -65.2513      1.00000
     93     -25.6562      1.00000
     94     -25.3386      1.00000
     95     -24.9633      1.00000
     96     -24.9534      1.00000
     97     -24.9307      1.00000
     98     -24.8686      1.00000
     99     -24.6693      1.00000
    100     -24.6416      1.00000
    101     -24.5224      1.00000
    102     -24.4979      1.00000
    103     -24.3328      1.00000
    104     -24.3036      1.00000
    105     -24.1861      1.00000
    106     -24.1614      1.00000
    107     -23.8955      1.00000
    108     -23.3334      1.00000
    109     -23.2878      1.00000
    110     -23.1558      1.00000
    111     -23.1197      1.00000
    112     -22.9391      1.00000
    113     -22.8684      1.00000
    114     -22.8317      1.00000
    115     -22.7115      1.00000
    116     -22.6065      1.00000
    117     -22.5719      1.00000
    118     -22.5485      1.00000
    119     -22.4734      1.00000
    120     -22.4358      1.00000
    121     -22.3781      1.00000
    122     -22.3348      1.00000
    123     -22.2819      1.00000
    124     -22.2472      1.00000
    125     -22.2363      1.00000
    126     -22.2287      1.00000
    127     -22.1979      1.00000
    128     -22.1701      1.00000
    129     -22.1388      1.00000
    130     -22.1085      1.00000
    131     -22.0133      1.00000
    132     -21.9884      1.00000
    133     -21.9740      1.00000
    134     -21.9670      1.00000
    135     -21.9595      1.00000
    136     -21.9566      1.00000
    137     -21.9428      1.00000
    138     -21.9358      1.00000
    139     -21.9084      1.00000
    140     -21.9047      1.00000
    141     -21.8681      1.00000
    142     -21.8590      1.00000
    143     -21.8380      1.00000
    144     -21.8009      1.00000
    145     -21.7918      1.00000
    146     -21.7635      1.00000
    147     -21.7449      1.00000
    148     -21.7326      1.00000
    149     -21.7150      1.00000
    150     -21.6939      1.00000
    151     -21.6692      1.00000
    152     -21.6397      1.00000
    153     -21.3116      1.00000
    154     -20.7390      1.00000
    155     -20.6710      1.00000
    156     -20.5367      1.00000
    157     -20.4276      1.00000
    158     -20.3793      1.00000
    159     -20.0352      1.00000
    160     -19.9654      1.00000
    161     -19.8007      1.00000
    162     -19.7420      1.00000
    163     -19.6959      1.00000
    164     -19.5267      1.00000
    165     -14.0808      1.00000
    166     -13.2707      1.00000
    167     -13.2267      1.00000
    168     -13.1328      1.00000
    169     -12.9952      1.00000
    170     -12.5812      1.00000
    171     -12.1699      1.00000
    172     -12.1149      1.00000
    173     -12.0632      1.00000
    174     -12.0099      1.00000
    175     -11.7931      1.00000
    176     -11.7877      1.00000
    177     -11.7539      1.00000
    178     -11.4994      1.00000
    179     -11.3856      1.00000
    180     -10.8028      1.00000
    181     -10.7878      1.00000
    182     -10.7707      1.00000
    183     -10.6851      1.00000
    184     -10.4592      1.00000
    185     -10.2837      1.00000
    186     -10.2392      1.00000
    187     -10.1944      1.00000
    188     -10.1377      1.00000
    189     -10.0123      1.00000
    190      -9.9815      1.00000
    191      -9.9303      1.00000
    192      -9.8562      1.00000
    193      -9.7567      1.00000
    194      -9.7326      1.00000
    195      -9.6961      1.00000
    196      -9.5473      1.00000
    197      -9.5190      1.00000
    198      -9.4961      1.00000
    199      -9.3942      1.00000
    200      -9.3386      1.00000
    201      -9.2918      1.00000
    202      -9.2466      1.00000
    203      -9.1508      1.00000
    204      -9.1354      1.00000
    205      -9.0732      1.00000
    206      -9.0199      1.00000
    207      -8.9836      1.00000
    208      -8.9116      1.00000
    209      -8.8951      1.00000
    210      -8.8656      1.00000
    211      -8.8419      1.00000
    212      -8.8292      1.00000
    213      -8.8058      1.00000
    214      -8.7757      1.00000
    215      -8.7138      1.00000
    216      -8.6397      1.00000
    217      -8.5726      1.00000
    218      -8.5314      1.00000
    219      -8.4961      1.00000
    220      -8.4466      1.00000
    221      -8.4259      1.00000
    222      -8.4017      1.00000
    223      -8.2726      1.00000
    224      -8.2200      1.00000
    225      -7.9699      1.00000
    226      -7.9333      1.00000
    227      -7.6151      1.00000
    228      -7.5949      1.00000
    229      -7.3982      1.00000
    230      -7.3706      1.00000
    231      -7.3509      1.00000
    232      -7.3107      1.00000
    233      -7.1601      1.00000
    234      -7.1297      1.00000
    235      -7.0903      1.00000
    236      -7.0303      1.00000
    237      -6.9968      1.00000
    238      -6.9491      1.00000
    239      -6.8334      1.00000
    240      -6.7940      1.00000
    241      -6.7447      1.00000
    242      -6.7042      1.00000
    243      -6.6407      1.00000
    244      -6.6373      1.00000
    245      -6.6087      1.00000
    246      -6.5612      1.00000
    247      -6.5465      1.00000
    248      -6.5153      1.00000
    249      -6.5140      1.00000
    250      -6.4795      1.00000
    251      -6.4770      1.00000
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    415       6.3427      0.00000
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    417       6.4767      0.00000
    418       6.4925      0.00000
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    450       7.3939      0.00000
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    478       8.1438      0.00000
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    520       9.4684      0.00000
 Fermi energy:         1.7344489466

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1695      1.00000
      2    -140.1366      1.00000
      3    -139.8598      1.00000
      4    -139.7212      1.00000
      5    -138.3690      1.00000
      6    -137.8694      1.00000
      7    -137.6613      1.00000
      8    -137.6051      1.00000
      9    -113.3741      1.00000
     10    -106.8509      1.00000
     11    -106.8431      1.00000
     12    -106.8328      1.00000
     13    -106.7206      1.00000
     14    -106.7187      1.00000
     15    -106.6390      1.00000
     16    -106.5037      1.00000
     17    -106.4486      1.00000
     18    -106.3378      1.00000
     19    -106.2284      1.00000
     20    -106.1792      1.00000
     21    -106.1651      1.00000
     22    -105.6153      1.00000
     23    -105.5642      1.00000
     24     -94.4221      1.00000
     25     -94.4018      1.00000
     26     -94.3865      1.00000
     27     -94.3728      1.00000
     28     -94.3391      1.00000
     29     -94.3049      1.00000
     30     -94.1016      1.00000
     31     -94.0903      1.00000
     32     -94.0444      1.00000
     33     -93.9595      1.00000
     34     -93.9490      1.00000
     35     -93.9043      1.00000
     36     -92.6084      1.00000
     37     -92.5845      1.00000
     38     -92.5616      1.00000
     39     -92.1192      1.00000
     40     -92.0729      1.00000
     41     -92.0609      1.00000
     42     -91.9222      1.00000
     43     -91.8627      1.00000
     44     -91.8596      1.00000
     45     -91.8492      1.00000
     46     -91.8019      1.00000
     47     -91.7916      1.00000
     48     -69.3085      1.00000
     49     -69.2749      1.00000
     50     -69.2225      1.00000
     51     -66.5915      1.00000
     52     -66.5903      1.00000
     53     -66.5783      1.00000
     54     -66.5724      1.00000
     55     -66.5713      1.00000
     56     -66.5697      1.00000
     57     -66.5598      1.00000
     58     -66.5543      1.00000
     59     -66.5508      1.00000
     60     -66.4623      1.00000
     61     -66.4610      1.00000
     62     -66.4547      1.00000
     63     -66.4499      1.00000
     64     -66.4340      1.00000
     65     -66.4297      1.00000
     66     -66.3944      1.00000
     67     -66.3671      1.00000
     68     -66.3410      1.00000
     69     -66.2585      1.00000
     70     -66.2353      1.00000
     71     -66.2026      1.00000
     72     -66.2018      1.00000
     73     -66.1896      1.00000
     74     -66.1398      1.00000
     75     -66.0929      1.00000
     76     -66.0735      1.00000
     77     -66.0333      1.00000
     78     -65.9847      1.00000
     79     -65.9675      1.00000
     80     -65.9359      1.00000
     81     -65.9213      1.00000
     82     -65.9201      1.00000
     83     -65.9133      1.00000
     84     -65.8998      1.00000
     85     -65.8737      1.00000
     86     -65.8605      1.00000
     87     -65.3860      1.00000
     88     -65.3428      1.00000
     89     -65.3330      1.00000
     90     -65.3022      1.00000
     91     -65.2932      1.00000
     92     -65.2513      1.00000
     93     -25.6559      1.00000
     94     -25.3383      1.00000
     95     -24.9629      1.00000
     96     -24.9527      1.00000
     97     -24.9304      1.00000
     98     -24.8685      1.00000
     99     -24.6671      1.00000
    100     -24.6399      1.00000
    101     -24.5213      1.00000
    102     -24.4960      1.00000
    103     -24.3328      1.00000
    104     -24.3036      1.00000
    105     -24.1861      1.00000
    106     -24.1614      1.00000
    107     -23.8954      1.00000
    108     -23.3328      1.00000
    109     -23.2877      1.00000
    110     -23.1536      1.00000
    111     -23.1188      1.00000
    112     -22.9382      1.00000
    113     -22.8683      1.00000
    114     -22.8315      1.00000
    115     -22.7104      1.00000
    116     -22.6048      1.00000
    117     -22.5700      1.00000
    118     -22.5478      1.00000
    119     -22.4712      1.00000
    120     -22.4337      1.00000
    121     -22.3779      1.00000
    122     -22.3347      1.00000
    123     -22.2707      1.00000
    124     -22.2449      1.00000
    125     -22.2345      1.00000
    126     -22.2272      1.00000
    127     -22.1978      1.00000
    128     -22.1699      1.00000
    129     -22.1386      1.00000
    130     -22.1017      1.00000
    131     -22.0122      1.00000
    132     -21.9879      1.00000
    133     -21.9734      1.00000
    134     -21.9656      1.00000
    135     -21.9578      1.00000
    136     -21.9538      1.00000
    137     -21.9419      1.00000
    138     -21.9356      1.00000
    139     -21.9075      1.00000
    140     -21.9032      1.00000
    141     -21.8678      1.00000
    142     -21.8585      1.00000
    143     -21.8379      1.00000
    144     -21.8007      1.00000
    145     -21.7901      1.00000
    146     -21.7607      1.00000
    147     -21.7448      1.00000
    148     -21.7326      1.00000
    149     -21.7148      1.00000
    150     -21.6939      1.00000
    151     -21.6691      1.00000
    152     -21.6397      1.00000
    153     -21.2555      1.00000
    154     -20.7388      1.00000
    155     -20.6339      1.00000
    156     -20.5365      1.00000
    157     -20.4275      1.00000
    158     -20.3751      1.00000
    159     -20.0351      1.00000
    160     -19.9650      1.00000
    161     -19.8006      1.00000
    162     -19.7418      1.00000
    163     -19.6958      1.00000
    164     -19.5265      1.00000
    165     -14.0804      1.00000
    166     -13.2692      1.00000
    167     -13.2263      1.00000
    168     -13.1319      1.00000
    169     -12.9946      1.00000
    170     -12.5804      1.00000
    171     -12.1688      1.00000
    172     -12.1146      1.00000
    173     -12.0627      1.00000
    174     -12.0082      1.00000
    175     -11.7929      1.00000
    176     -11.7871      1.00000
    177     -11.7536      1.00000
    178     -11.4993      1.00000
    179     -11.3855      1.00000
    180     -10.8020      1.00000
    181     -10.7859      1.00000
    182     -10.7702      1.00000
    183     -10.6846      1.00000
    184     -10.4574      1.00000
    185     -10.2819      1.00000
    186     -10.2377      1.00000
    187     -10.1932      1.00000
    188     -10.1369      1.00000
    189     -10.0116      1.00000
    190      -9.9807      1.00000
    191      -9.9281      1.00000
    192      -9.8550      1.00000
    193      -9.7561      1.00000
    194      -9.7319      1.00000
    195      -9.6945      1.00000
    196      -9.5465      1.00000
    197      -9.5180      1.00000
    198      -9.4955      1.00000
    199      -9.3932      1.00000
    200      -9.3382      1.00000
    201      -9.2908      1.00000
    202      -9.2450      1.00000
    203      -9.1490      1.00000
    204      -9.1349      1.00000
    205      -9.0723      1.00000
    206      -9.0187      1.00000
    207      -8.9831      1.00000
    208      -8.9106      1.00000
    209      -8.8946      1.00000
    210      -8.8652      1.00000
    211      -8.8397      1.00000
    212      -8.8288      1.00000
    213      -8.8055      1.00000
    214      -8.7755      1.00000
    215      -8.7136      1.00000
    216      -8.6392      1.00000
    217      -8.5721      1.00000
    218      -8.5303      1.00000
    219      -8.4949      1.00000
    220      -8.4455      1.00000
    221      -8.4256      1.00000
    222      -8.4003      1.00000
    223      -8.2714      1.00000
    224      -8.2196      1.00000
    225      -7.9490      1.00000
    226      -7.9300      1.00000
    227      -7.6074      1.00000
    228      -7.5938      1.00000
    229      -7.3965      1.00000
    230      -7.3662      1.00000
    231      -7.3485      1.00000
    232      -7.3086      1.00000
    233      -7.1554      1.00000
    234      -7.1269      1.00000
    235      -7.0821      1.00000
    236      -7.0287      1.00000
    237      -6.9933      1.00000
    238      -6.9475      1.00000
    239      -6.8331      1.00000
    240      -6.7935      1.00000
    241      -6.7287      1.00000
    242      -6.6986      1.00000
    243      -6.6384      1.00000
    244      -6.6281      1.00000
    245      -6.6059      1.00000
    246      -6.5586      1.00000
    247      -6.5434      1.00000
    248      -6.5148      1.00000
    249      -6.5115      1.00000
    250      -6.4789      1.00000
    251      -6.4757      1.00000
    252      -6.4463      1.00000
    253      -6.4044      1.00000
    254      -6.3850      1.00000
    255      -6.3676      1.00000
    256      -6.3602      1.00000
    257      -6.3409      1.00000
    258      -6.2992      1.00000
    259      -6.2843      1.00000
    260      -6.2612      1.00000
    261      -6.2384      1.00000
    262      -6.1509      1.00000
    263      -6.1223      1.00000
    264      -6.0856      1.00000
    265      -6.0788      1.00000
    266      -5.9540      1.00000
    267      -5.9220      1.00000
    268      -5.8726      1.00000
    269      -5.8526      1.00000
    270      -5.8414      1.00000
    271      -5.8311      1.00000
    272      -5.8119      1.00000
    273      -5.7956      1.00000
    274      -5.7771      1.00000
    275      -5.7359      1.00000
    276      -5.7056      1.00000
    277      -5.6827      1.00000
    278      -5.5676      1.00000
    279      -5.5037      1.00000
    280      -5.4801      1.00000
    281      -5.4554      1.00000
    282      -5.4339      1.00000
    283      -5.4315      1.00000
    284      -5.3946      1.00000
    285      -5.3722      1.00000
    286      -5.3475      1.00000
    287      -5.3431      1.00000
    288      -5.3319      1.00000
    289      -5.3147      1.00000
    290      -5.2890      1.00000
    291      -5.2685      1.00000
    292      -5.2436      1.00000
    293      -5.2300      1.00000
    294      -5.1870      1.00000
    295      -5.1522      1.00000
    296      -5.1474      1.00000
    297      -5.1199      1.00000
    298      -5.1129      1.00000
    299      -5.1027      1.00000
    300      -5.0931      1.00000
    301      -5.0875      1.00000
    302      -5.0714      1.00000
    303      -5.0514      1.00000
    304      -5.0300      1.00000
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    306      -4.9940      1.00000
    307      -4.9561      1.00000
    308      -4.9400      1.00000
    309      -4.9150      1.00000
    310      -4.8567      1.00000
    311      -4.8448      1.00000
    312      -4.7752      1.00000
    313      -4.7627      1.00000
    314      -4.6898      1.00000
    315      -4.6386      1.00000
    316      -4.6363      1.00000
    317      -4.6150      1.00000
    318      -4.5709      1.00000
    319      -4.5138      1.00000
    320      -4.4873      1.00000
    321      -4.4792      1.00000
    322      -4.4500      1.00000
    323      -4.3809      1.00000
    324      -4.3433      1.00000
    325      -4.3357      1.00000
    326      -4.2918      1.00000
    327      -4.2770      1.00000
    328      -4.2619      1.00000
    329      -4.2121      1.00000
    330      -4.1947      1.00000
    331      -4.1631      1.00000
    332      -4.1496      1.00000
    333      -4.1130      1.00000
    334      -4.0911      1.00000
    335      -4.0702      1.00000
    336      -4.0363      1.00000
    337      -4.0290      1.00000
    338      -4.0210      1.00000
    339      -4.0127      1.00000
    340      -3.9876      1.00000
    341      -3.9751      1.00000
    342      -3.9300      1.00000
    343      -3.9144      1.00000
    344      -3.8923      1.00000
    345      -3.8645      1.00000
    346      -3.8484      1.00000
    347      -3.8313      1.00000
    348      -3.8237      1.00000
    349      -3.7967      1.00000
    350      -3.7912      1.00000
    351      -3.7716      1.00000
    352      -3.7314      1.00000
    353      -3.6894      1.00000
    354      -3.6433      1.00000
    355      -3.6089      1.00000
    356      -3.5944      1.00000
    357      -3.5506      1.00000
    358      -3.5280      1.00000
    359      -3.4999      1.00000
    360      -3.4907      1.00000
    361      -3.4392      1.00000
    362      -3.4271      1.00000
    363      -3.3877      1.00000
    364      -3.3623      1.00000
    365      -3.3387      1.00000
    366      -3.3177      1.00000
    367      -3.2960      1.00000
    368      -3.2471      1.00000
    369      -3.2248      1.00000
    370      -3.1724      1.00000
    371      -3.0222      1.00000
    372      -2.9162      1.00000
    373      -2.8671      1.00000
    374      -2.7584      1.00000
    375      -2.6488      1.00000
    376      -2.6064      1.00000
    377      -2.5908      1.00000
    378      -2.5100      1.00000
    379      -2.1947      1.00000
    380      -2.1124      1.00000
    381       0.1049      1.00000
    382       0.1520      1.00000
    383       0.1648      1.00000
    384       0.2270      1.00000
    385       0.4248      1.00000
    386       2.5666      0.00000
    387       3.4459      0.00000
    388       4.0755      0.00000
    389       4.1626      0.00000
    390       4.5667      0.00000
    391       4.6624      0.00000
    392       4.7252      0.00000
    393       4.7743      0.00000
    394       4.9037      0.00000
    395       5.1156      0.00000
    396       5.1906      0.00000
    397       5.2771      0.00000
    398       5.3010      0.00000
    399       5.3651      0.00000
    400       5.3931      0.00000
    401       5.4976      0.00000
    402       5.5047      0.00000
    403       5.5876      0.00000
    404       5.6013      0.00000
    405       5.6532      0.00000
    406       5.7446      0.00000
    407       5.9369      0.00000
    408       6.0341      0.00000
    409       6.0966      0.00000
    410       6.1532      0.00000
    411       6.1937      0.00000
    412       6.2568      0.00000
    413       6.2921      0.00000
    414       6.3126      0.00000
    415       6.3697      0.00000
    416       6.4180      0.00000
    417       6.4946      0.00000
    418       6.5017      0.00000
    419       6.5334      0.00000
    420       6.5706      0.00000
    421       6.6041      0.00000
    422       6.6437      0.00000
    423       6.6885      0.00000
    424       6.7368      0.00000
    425       6.7606      0.00000
    426       6.8062      0.00000
    427       6.8120      0.00000
    428       6.8341      0.00000
    429       6.8627      0.00000
    430       6.8934      0.00000
    431       6.9130      0.00000
    432       6.9192      0.00000
    433       6.9424      0.00000
    434       6.9520      0.00000
    435       6.9979      0.00000
    436       7.0124      0.00000
    437       7.0433      0.00000
    438       7.0614      0.00000
    439       7.0982      0.00000
    440       7.1222      0.00000
    441       7.1405      0.00000
    442       7.1829      0.00000
    443       7.1940      0.00000
    444       7.2234      0.00000
    445       7.2711      0.00000
    446       7.3113      0.00000
    447       7.3163      0.00000
    448       7.3390      0.00000
    449       7.3664      0.00000
    450       7.4164      0.00000
    451       7.4363      0.00000
    452       7.4532      0.00000
    453       7.4912      0.00000
    454       7.5161      0.00000
    455       7.5422      0.00000
    456       7.5711      0.00000
    457       7.5970      0.00000
    458       7.6392      0.00000
    459       7.6450      0.00000
    460       7.6595      0.00000
    461       7.6866      0.00000
    462       7.7338      0.00000
    463       7.7574      0.00000
    464       7.7666      0.00000
    465       7.7974      0.00000
    466       7.8188      0.00000
    467       7.8488      0.00000
    468       7.8626      0.00000
    469       7.8791      0.00000
    470       7.9502      0.00000
    471       7.9587      0.00000
    472       7.9846      0.00000
    473       8.0343      0.00000
    474       8.0427      0.00000
    475       8.0842      0.00000
    476       8.1107      0.00000
    477       8.1178      0.00000
    478       8.1617      0.00000
    479       8.1765      0.00000
    480       8.2502      0.00000
    481       8.2667      0.00000
    482       8.2793      0.00000
    483       8.2804      0.00000
    484       8.3122      0.00000
    485       8.3626      0.00000
    486       8.3873      0.00000
    487       8.4450      0.00000
    488       8.4588      0.00000
    489       8.4814      0.00000
    490       8.5334      0.00000
    491       8.5856      0.00000
    492       8.6072      0.00000
    493       8.6163      0.00000
    494       8.6581      0.00000
    495       8.6981      0.00000
    496       8.7496      0.00000
    497       8.7580      0.00000
    498       8.7769      0.00000
    499       8.7991      0.00000
    500       8.8351      0.00000
    501       8.8454      0.00000
    502       8.8879      0.00000
    503       8.9144      0.00000
    504       8.9347      0.00000
    505       8.9483      0.00000
    506       8.9739      0.00000
    507       8.9953      0.00000
    508       9.0214      0.00000
    509       9.0672      0.00000
    510       9.1320      0.00000
    511       9.1725      0.00000
    512       9.2075      0.00000
    513       9.2422      0.00000
    514       9.2745      0.00000
    515       9.2947      0.00000
    516       9.3145      0.00000
    517       9.3237      0.00000
    518       9.3978      0.00000
    519       9.4118      0.00000
    520       9.4788      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.943  15.969 -16.249  -0.008   0.010   0.008  -0.008   0.009
 15.969   3.731  -6.564   0.009  -0.000  -0.005   0.010   0.000
-16.249  -6.564  15.482  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.914  -0.003   0.004 -63.575  -0.003
  0.010  -0.000   0.002  -0.003 -72.967  -0.009  -0.003 -63.622
  0.008  -0.005   0.006   0.004  -0.009 -72.924   0.003  -0.008
 -0.008   0.010  -0.004 -63.575  -0.003   0.003 -55.486  -0.002
  0.009   0.000   0.002  -0.003 -63.622  -0.008  -0.002 -55.527
  0.007  -0.004   0.006   0.003  -0.008 -63.584   0.002  -0.006
 -0.041  -0.017   0.056   8.761  -0.001   0.003   5.156  -0.001
 -0.001  -0.004   0.012  -0.001   8.746  -0.006  -0.001   5.156
  0.014   0.005  -0.006   0.003  -0.006   8.764   0.010  -0.005
  0.001  -0.003  -0.039   0.008   0.001  -0.014   0.003   0.001
 -0.003   0.000   0.002   0.004  -0.017   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.008   0.007  -0.003   0.004   0.007
 -0.010   0.003  -0.005   0.001   0.008   0.005   0.001   0.008
 -0.008  -0.002  -0.019   0.016   0.000   0.005   0.012   0.000
 -0.027  -0.008   0.076  -0.025  -0.002   0.025  -0.019  -0.001
  0.003   0.000  -0.002  -0.002   0.011  -0.002  -0.001   0.014
  0.011  -0.009   0.049  -0.021  -0.005   0.011  -0.018  -0.003
  0.009  -0.002   0.001  -0.002  -0.003  -0.002  -0.001  -0.003
 -0.008  -0.005   0.039  -0.024  -0.000   0.003  -0.022  -0.000
  0.038   0.032  -0.011   0.037   0.002  -0.038   0.037   0.002
 -0.003  -0.002   0.000  -0.001  -0.013   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.009   0.001  -0.002   0.002   0.000  -0.001   0.002  -0.001
  0.017   0.018  -0.008   0.034  -0.000  -0.006   0.033  -0.000
  0.001   0.000  -0.003  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.017   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.001   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.036   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.911  15.929 -16.245   0.012   0.011  -0.005   0.012   0.009
 15.929   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.245  -6.500  15.866   0.039   0.003  -0.022   0.023   0.004
  0.012  -0.002   0.039 -72.825  -0.002   0.017 -63.495  -0.001
  0.011  -0.001   0.003  -0.002 -72.844  -0.004  -0.001 -63.528
 -0.005   0.003  -0.022   0.017  -0.004 -72.821   0.004  -0.004
  0.012  -0.003   0.023 -63.495  -0.001   0.004 -55.411  -0.001
  0.009  -0.000   0.004  -0.001 -63.528  -0.004  -0.001 -55.452
 -0.006   0.004  -0.011   0.004  -0.004 -63.502  -0.004  -0.003
  0.020   0.003  -0.049   8.697  -0.008   0.101   5.091  -0.008
  0.001  -0.003   0.008  -0.008   8.853   0.003  -0.008   5.265
 -0.021  -0.007   0.041   0.101   0.003   8.803   0.111   0.004
  0.010  -0.052   0.060  -0.014  -0.001  -0.004  -0.011  -0.001
 -0.002   0.004  -0.005   0.007  -0.021  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.006  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.009   0.006  -0.001   0.010
 -0.002  -0.027   0.033   0.005  -0.000   0.013   0.007  -0.000
 -0.088   0.027   0.118   0.013   0.001   0.001   0.011   0.001
  0.006  -0.002  -0.007  -0.005   0.008   0.001  -0.003   0.005
 -0.036   0.015   0.073   0.005  -0.002  -0.005   0.004  -0.001
  0.000   0.001   0.002   0.001   0.001  -0.004   0.001   0.003
 -0.040   0.014   0.060   0.002   0.001  -0.003   0.002   0.000
  0.156   0.066  -0.032  -0.033  -0.002   0.031  -0.032  -0.002
 -0.011  -0.004   0.003   0.004   0.029  -0.002   0.004   0.030
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.003  -0.002  -0.002  -0.023   0.002  -0.002  -0.025
  0.079   0.036  -0.019  -0.036  -0.001  -0.015  -0.036  -0.001
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.005  -0.001   0.008   0.012  -0.001
 -0.000  -0.002   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.003   0.005  -0.000   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.153  -0.001   0.115   0.032   0.023  -0.123  -0.035  -0.025   0.005   0.001  -0.001   0.239  -0.013   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.003   2.671   0.017  -0.373  -0.731  -0.018   0.399   0.020   0.000  -0.010  -0.076   0.012  -0.073  -0.001
 -0.000   0.032  -0.000   0.017   2.032  -0.007  -0.018  -0.049   0.008   0.001   0.003  -0.000   0.005  -0.051   0.028   0.069
 -0.001   0.023   0.002  -0.373  -0.007   2.262   0.399   0.008  -0.296  -0.010  -0.000   0.009   0.075  -0.004   0.037   0.020
 -0.000  -0.123   0.003  -0.731  -0.018   0.399   0.800   0.019  -0.425  -0.021  -0.001   0.011   0.083  -0.013   0.079   0.001
  0.000  -0.035   0.000  -0.018  -0.049   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.056  -0.030  -0.075
  0.001  -0.025  -0.002   0.399   0.008  -0.296  -0.425  -0.009   0.336   0.011   0.000  -0.009  -0.081   0.004  -0.041  -0.022
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.076   0.005   0.075   0.083  -0.006  -0.081  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.051  -0.004  -0.013   0.056   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.073   0.028   0.037   0.079  -0.030  -0.041  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.069   0.020   0.001  -0.075  -0.022  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.134  -0.000  -0.038   0.009   0.063   0.041  -0.010  -0.069  -0.001   0.000   0.002  -0.042   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.031  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.004   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.001  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.003   0.000  -0.034  -0.001   0.019   0.028   0.001  -0.016  -0.001  -0.000   0.000  -0.005   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.424   0.015  -0.204  -0.463  -0.016   0.223   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.112  -0.274  -0.012   0.128   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.204   0.000  -0.112  -0.005   0.064   0.128   0.006  -0.070  -0.003  -0.000   0.002   0.100  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.274  -0.012   0.128   0.305   0.014  -0.146  -0.009  -0.000   0.004   0.126  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.223  -0.001   0.128   0.006  -0.070  -0.146  -0.007   0.076   0.004   0.000  -0.002  -0.109   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.100   0.126   0.009  -0.109  -0.004  -0.000   0.004   0.057  -0.004   0.043   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.043  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.114   0.001  -0.102  -0.004  -0.007   0.111   0.004   0.008  -0.004  -0.000  -0.000   0.035  -0.002   0.022   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.003   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.2722: real time      0.2729
    STRESS:  cpu time      2.9715: real time      2.9796
    FORCOR:  cpu time      0.4470: real time      0.4481
    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   963.14214   963.14214   963.14214
  Ewald    -951.45583  -751.42948 -1922.59627   893.03361   377.13996   434.57786
  Hartree 22224.31516 22328.03682 21274.72400   888.46166   356.52384   377.71379
  E(xc)   -4580.77217 -4580.88186 -4580.17587     0.29561    -0.19415     0.27279
  Local  -36630.14506-36928.83860-34714.73582 -1790.72588  -728.92624  -810.84799
  n-local   426.42192   429.54989   418.40360    -1.65924     9.36654     2.27414
  augment  3761.26508  3759.45406  3762.64916     2.50566    -0.66155     0.38265
  Kinetic 14787.16590 14780.66884 14798.29163     7.75833   -13.26175    -4.43712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06287    -0.29819    -0.29744    -0.33023    -0.01335    -0.06387
  in kB      -0.04238    -0.20102    -0.20051    -0.22262    -0.00900    -0.04306
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.64
      direct lattice vectors                 reciprocal lattice vectors
    13.717355510  0.083383355  0.028161003     0.072646519  0.041870795 -0.000335679
    -6.791784456 11.784079733  0.027681396    -0.000513358  0.084565164 -0.000334357
     0.034192527  0.058137648 14.651625732    -0.000138660 -0.000240247  0.068253089

  length of vectors
    13.717637844 13.601236618 14.651780974     0.083849823  0.084567384  0.068253652


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.785E+03 -.515E+03   0.114E+04 -.792E+03 0.514E+03   -.134E+01 0.673E+01 0.880E+00
   -.476E+02 0.197E+03 -.284E+03   0.495E+02 -.192E+03 0.285E+03   -.193E+01 -.499E+01 -.145E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.519E+01 -.841E+01 -.219E+01
   0.252E+03 -.155E+03 0.156E+03   -.257E+03 0.146E+03 -.158E+03   0.533E+01 0.827E+01 0.214E+01
   0.201E+03 -.148E+03 0.238E+03   -.204E+03 0.143E+03 -.238E+03   0.362E+01 0.528E+01 -.817E-01
   0.227E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.313E+01 0.751E+01 -.168E+01
   0.302E+03 -.959E+02 0.280E+03   -.305E+03 0.897E+02 -.278E+03   0.320E+01 0.624E+01 -.236E+01
   -.114E+03 -.113E+03 -.422E+03   0.116E+03 0.119E+03 0.422E+03   -.175E+01 -.611E+01 -.680E+00
   -.278E+03 0.159E+03 -.175E+03   0.281E+03 -.152E+03 0.173E+03   -.302E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.815E+02   0.188E+03 0.115E+03 -.807E+02   0.429E+00 0.168E+01 -.775E+00
   0.284E+03 -.425E+02 0.107E+03   -.284E+03 0.423E+02 -.107E+03   -.691E-02 0.219E+00 -.418E+00
   -.607E+02 0.130E+03 0.665E+02   0.579E+02 -.132E+03 -.689E+02   0.276E+01 0.222E+01 0.242E+01
   -.293E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.388E+00 -.425E+00 0.717E+00
   0.702E+02 -.189E+03 -.151E+03   -.659E+02 0.193E+03 0.154E+03   -.426E+01 -.342E+01 -.311E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.120E+03 0.129E+03   -.894E+00 -.144E+01 0.109E+01
   -.522E+02 0.284E+03 0.185E+03   0.460E+02 -.282E+03 -.189E+03   0.622E+01 -.189E+01 0.350E+01
   -.507E+02 -.363E+03 0.392E+03   0.529E+02 0.359E+03 -.388E+03   -.214E+01 0.431E+01 -.398E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.142E+03 -.269E+03   -.208E+01 0.590E+00 -.765E+01
   0.381E+01 0.355E+03 0.247E+03   -.555E+01 -.347E+03 -.248E+03   0.175E+01 -.845E+01 0.138E+01
   0.374E+01 -.360E+03 -.267E+03   -.238E+01 0.353E+03 0.268E+03   -.132E+01 0.681E+01 -.467E+00
   0.205E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.268E+01 -.567E+00 0.759E+01
   0.685E+01 -.308E+03 -.987E+02   -.507E+00 0.305E+03 0.102E+03   -.633E+01 0.291E+01 -.343E+01
   0.277E+03 0.235E+03 -.109E+03   -.281E+03 -.233E+03 0.100E+03   0.389E+01 -.270E+01 0.864E+01
   -.135E+02 -.104E+03 -.836E+02   0.137E+02 0.104E+03 0.839E+02   -.204E+00 -.558E+00 -.403E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   0.111E-01 0.163E+01 -.460E+01
   0.150E+03 0.395E+02 -.112E+03   -.154E+03 -.398E+02 0.110E+03   0.352E+01 0.300E+00 0.265E+01
   0.137E+03 0.488E+02 -.460E+02   -.139E+03 -.469E+02 0.421E+02   0.236E+01 -.196E+01 0.412E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.180E+01 0.258E+01
   -.155E+02 -.161E+03 -.950E+01   0.168E+02 0.160E+03 0.129E+02   -.133E+01 0.131E+01 -.356E+01
   -.972E+02 0.730E+02 -.825E+02   0.967E+02 -.726E+02 0.822E+02   0.526E+00 -.406E+00 0.339E+00
   0.787E+02 0.151E+03 0.140E+03   -.802E+02 -.150E+03 -.144E+03   0.154E+01 -.524E+00 0.473E+01
   -.128E+03 -.389E+02 0.779E+02   0.130E+03 0.378E+02 -.740E+02   -.216E+01 0.115E+01 -.410E+01
   0.100E+02 0.131E+03 0.125E+03   -.103E+02 -.129E+03 -.129E+03   0.306E+00 -.169E+01 0.457E+01
   0.315E+01 0.920E+02 0.557E+02   -.314E+01 -.926E+02 -.561E+02   -.513E-01 0.597E+00 0.437E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.359E+01 -.324E+00 -.260E+01
   0.986E+02 -.771E+02 0.618E+02   -.979E+02 0.768E+02 -.615E+02   -.693E+00 0.287E+00 -.332E+00
   -.925E+02 0.202E+02 0.398E+02   0.907E+02 -.221E+02 -.368E+02   0.186E+01 0.202E+01 -.319E+01
   -.163E+03 0.160E+02 -.226E+03   0.167E+03 -.410E+02 0.240E+03   -.403E+01 0.251E+02 -.145E+02
   -.134E+03 0.256E+01 -.297E+03   0.134E+03 -.313E+02 0.312E+03   -.810E+00 0.288E+02 -.153E+02
   0.210E+03 -.131E+03 -.356E+03   -.202E+03 0.143E+03 0.382E+03   -.773E+01 -.114E+02 -.262E+02
   -.244E+03 -.235E+02 0.253E+03   0.265E+03 0.247E+02 -.261E+03   -.212E+02 -.114E+01 0.755E+01
   0.260E+03 -.447E+02 0.305E+03   -.268E+03 0.736E+02 -.316E+03   0.867E+01 -.289E+02 0.108E+02
   0.152E+03 -.119E+03 -.231E+03   -.142E+03 0.134E+03 0.252E+03   -.993E+01 -.153E+02 -.211E+02
   -.749E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.971E+01 0.104E+01
   0.451E+02 -.202E+03 -.264E+03   -.245E+02 0.218E+03 0.286E+03   -.206E+02 -.154E+02 -.221E+02
   0.152E+03 -.202E+02 0.208E+03   -.155E+03 0.448E+02 -.223E+03   0.274E+01 -.246E+02 0.157E+02
   0.126E+03 -.303E+01 0.298E+03   -.127E+03 0.320E+02 -.314E+03   0.112E+01 -.291E+02 0.162E+02
   -.143E+03 0.276E+02 -.601E+02   0.149E+03 -.572E+02 0.652E+02   -.576E+01 0.297E+02 -.511E+01
   -.219E+03 0.228E+02 0.184E+03   0.239E+03 -.197E+02 -.185E+03   -.199E+02 -.331E+01 0.101E+01
   0.231E+03 -.772E+02 -.149E+03   -.250E+03 0.763E+02 0.146E+03   0.190E+02 0.934E+00 0.322E+01
   -.149E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.105E+02 0.164E+02 0.206E+02
   0.214E+03 0.254E+02 -.210E+03   -.235E+03 -.263E+02 0.218E+03   0.212E+02 0.968E+00 -.793E+01
   -.311E+02 0.209E+03 0.252E+03   0.100E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.767E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.132E+03   0.271E+02 -.102E+02 -.399E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.711E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.798E+02   0.181E+03 0.308E+03 -.718E+02   0.746E+01 -.297E+02 -.791E+01
   -.172E+03 -.296E+03 0.276E+02   0.165E+03 0.329E+03 -.218E+02   0.763E+01 -.333E+02 -.581E+01
   0.402E+03 -.551E+02 -.324E+02   -.430E+03 0.412E+02 0.459E+02   0.279E+02 0.140E+02 -.136E+02
   -.217E+03 0.316E+03 -.140E+03   0.229E+03 -.328E+03 0.152E+03   -.120E+02 0.127E+02 -.121E+02
   -.807E+02 -.365E+03 0.236E+03   0.655E+02 0.392E+03 -.236E+03   0.151E+02 -.274E+02 0.721E-01
   0.388E+03 -.181E+03 0.245E+02   -.415E+03 0.181E+03 -.949E+01   0.271E+02 0.591E+00 -.151E+02
   -.180E+03 0.139E+03 -.244E+03   0.190E+03 -.147E+03 0.256E+03   -.994E+01 0.845E+01 -.111E+02
   0.409E+03 -.185E+03 0.770E+02   -.440E+03 0.181E+03 -.686E+02   0.320E+02 0.465E+01 -.838E+01
   -.642E+02 0.287E+03 0.315E+02   0.848E+02 -.292E+03 -.161E+02   -.207E+02 0.467E+01 -.155E+02
   0.190E+03 -.322E+03 0.173E+03   -.201E+03 0.334E+03 -.185E+03   0.118E+02 -.124E+02 0.118E+02
   -.347E+03 0.245E+03 -.887E+02   0.378E+03 -.243E+03 0.772E+02   -.314E+02 -.157E+01 0.115E+02
   0.169E+03 -.241E+03 0.192E+03   -.176E+03 0.252E+03 -.206E+03   0.681E+01 -.106E+02 0.141E+02
   0.661E+02 -.283E+03 -.569E+02   -.867E+02 0.287E+03 0.423E+02   0.206E+02 -.414E+01 0.146E+02
   -.410E+03 0.518E+02 0.118E+02   0.437E+03 -.375E+02 -.246E+02   -.276E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.211E+02   0.412E+03 -.205E+03 -.380E+02   -.272E+02 0.136E+00 0.170E+02
   0.182E+03 0.341E+03 -.473E+02   -.166E+03 -.369E+03 0.469E+02   -.162E+02 0.276E+02 0.390E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.769E+01 0.314E+02 0.588E+01
   0.161E+03 0.307E+03 -.520E+02   -.152E+03 -.340E+03 0.474E+02   -.851E+01 0.326E+02 0.459E+01
   0.693E+02 -.141E+03 -.331E+03   -.474E+02 0.148E+03 0.355E+03   -.218E+02 -.624E+01 -.239E+02
   0.514E+02 -.222E+03 -.365E+03   -.284E+02 0.233E+03 0.386E+03   -.231E+02 -.109E+02 -.210E+02
   0.848E+02 0.101E+03 -.335E+03   -.955E+02 -.795E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.196E+02 0.277E+03 0.359E+03   -.395E+01 -.293E+03 -.384E+03   0.235E+02 0.161E+02 0.244E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.163E+03 -.217E+03   -.142E+03 -.140E+03 0.231E+03   0.155E+02 -.223E+02 -.136E+02
   -.876E+02 0.106E+03 0.292E+03   0.666E+02 -.112E+03 -.317E+03   0.210E+02 0.606E+01 0.246E+02
   0.146E+03 0.120E+03 -.210E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.875E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.124E+03 0.886E+02 -.346E+03   -.122E+02 0.205E+02 0.186E+02
   -.405E+01 -.293E+03 -.245E+03   0.266E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.505E+02 0.247E+03 0.348E+03   0.273E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.886E+02 0.400E+03   -.232E+03 0.858E+02 -.422E+03   0.119E+02 0.285E+01 0.218E+02
   -.657E+02 0.378E+02 -.492E+03   0.732E+02 -.359E+02 0.512E+03   -.758E+01 -.195E+01 -.207E+02
   0.209E+03 -.774E+02 0.345E+03   -.220E+03 0.754E+02 -.360E+03   0.105E+02 0.194E+01 0.152E+02
   0.188E+03 -.254E+02 0.280E+03   -.184E+03 0.459E+02 -.302E+03   -.378E+01 -.206E+02 0.226E+02
   -.184E+03 0.169E+02 -.300E+03   0.179E+03 -.365E+02 0.323E+03   0.453E+01 0.197E+02 -.228E+02
   -.236E+03 0.987E+02 -.378E+03   0.248E+03 -.960E+02 0.400E+03   -.120E+02 -.262E+01 -.224E+02
   0.135E+03 -.244E+03 -.976E+02   -.140E+03 0.258E+03 0.774E+02   0.439E+01 -.135E+02 0.202E+02
   0.135E+03 -.286E+03 -.210E+03   -.141E+03 0.303E+03 0.202E+03   0.555E+01 -.169E+02 0.749E+01
   0.147E+03 0.282E+03 -.701E+02   -.147E+03 -.298E+03 0.440E+02   0.647E-01 0.165E+02 0.261E+02
   -.304E+03 -.232E+03 0.603E+02   0.322E+03 0.232E+03 -.675E+02   -.176E+02 -.137E+00 0.715E+01
   0.171E+03 0.362E+03 0.163E+02   -.175E+03 -.388E+03 -.400E+02   0.431E+01 0.261E+02 0.237E+02
   0.979E+02 0.275E+03 -.504E+02   -.975E+02 -.298E+03 0.278E+02   -.454E+00 0.234E+02 0.226E+02
   -.379E+03 0.797E+02 -.102E+03   0.404E+03 -.879E+02 0.837E+02   -.255E+02 0.821E+01 0.183E+02
   -.427E+03 0.510E+02 0.124E+03   0.444E+03 -.551E+02 -.130E+03   -.174E+02 0.413E+01 0.675E+01
   0.812E+02 -.374E+03 -.140E+03   -.789E+02 0.398E+03 0.132E+03   -.227E+01 -.242E+02 0.783E+01
   0.405E+03 -.595E+02 -.109E+03   -.423E+03 0.637E+02 0.116E+03   0.183E+02 -.421E+01 -.720E+01
   0.213E+02 0.340E+03 0.189E+03   -.217E+02 -.357E+03 -.181E+03   0.441E+00 0.171E+02 -.761E+01
   0.543E+03 -.625E+01 -.394E+02   -.568E+03 0.862E+01 0.463E+02   0.256E+02 -.236E+01 -.696E+01
   0.377E+03 -.706E+02 0.723E+02   -.402E+03 0.778E+02 -.536E+02   0.251E+02 -.731E+01 -.186E+02
   -.136E+03 0.231E+03 0.658E+02   0.138E+03 -.243E+03 -.454E+02   -.286E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.600E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.323E+01   0.168E+03 0.397E+03 0.269E+02   -.430E+01 -.273E+02 -.237E+02
   -.856E+02 -.282E+03 -.237E+01   0.854E+02 0.306E+03 0.252E+02   0.268E+00 -.243E+02 -.229E+02
   -.157E+03 -.276E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.132E+00 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.966E+01 -.323E-02 -.540E+01   -.199E-12 0.142E-11 0.938E-12   0.930E+01 0.711E-01 0.570E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87959      5.85742      9.74976        -0.176984     -0.071491     -0.034603
      1.55234      5.21123     11.33496        -0.008552      0.057372      0.002936
      8.40099      1.31018      6.44446        -0.005546     -0.015294     -0.014990
     -1.48086     10.64356      8.25658         0.007372     -0.023845      0.042374
      5.40331      6.71444      3.31650         0.028351      0.018233      0.031788
     -3.00403      7.97540      8.14625         0.029393      0.006581     -0.023162
      3.74685      4.05214      3.36577        -0.076417      0.067327      0.007555
      3.17799      7.83614     11.28260        -0.032757     -0.022891     -0.060339
      9.91091      3.97079      6.58187        -0.001478     -0.007658      0.044864
     -3.63075     11.81876     13.14229        -0.019278     -0.009532      0.001008
     -1.51151      2.73680     13.06477        -0.014529     -0.006553     -0.002020
      5.39370      9.16042     13.17202        -0.031321     -0.013560     -0.032832
      8.46002      9.18828      1.63157         0.005549      0.007635     -0.005389
      1.57322      2.77031      1.45075         0.003131      0.021166      0.009625
     10.59173      0.09784      1.55106        -0.002447      0.027643     -0.021891
     -1.50771      5.24282      8.20045         0.008341      0.009540      0.017885
      3.12050      7.82603      8.21040         0.001645     -0.007217      0.012413
      9.97093      3.92410      3.41858         0.014745     -0.021247      0.001904
      5.29171      1.31865      3.41202         0.011889      0.058276     -0.000318
      1.66464     10.61502     11.25321         0.034638      0.003254     -0.020546
     -3.02208      8.00191     11.29685        -0.006034     -0.008586     -0.025870
      8.41326      6.70096      6.51179         0.023893      0.021446     -0.004482
      3.74559      4.08352      6.36921         0.002210      0.019008      0.021545
     -1.49331      2.67756      1.61181         0.028600     -0.056261     -0.047005
     -1.41516     10.69903     11.38361         0.044882      0.020004      0.011762
     -1.46209      5.26855     11.40700         0.022364     -0.080252      0.023839
      5.34063      1.30757      6.49157        -0.012083      0.026604      0.035069
      5.40050      9.13927      1.63307         0.009167      0.013892     -0.016566
      5.38212      6.78168      6.37918         0.034437     -0.033695     -0.000141
     -3.68071     11.77189      1.54415        -0.021959      0.008731      0.042127
      1.51207      5.18516      8.20923        -0.008382     -0.018130      0.038656
      1.58070     10.65189      8.19936         0.023834     -0.019188     -0.019327
      8.37147      1.23489      3.31040         0.001808     -0.017384      0.016524
      8.45813      9.23361     13.07803        -0.035431      0.005298      0.037023
      8.41581      6.65100      3.29072        -0.005712      0.021693      0.032588
     10.63557      0.14756     13.13863         0.031724      0.022508     -0.037873
      1.53928      2.76599     12.99288        -0.015069      0.044926     -0.001204
     11.76171      1.32278      1.92769        -0.015686     -0.000760      0.004334
     -1.87931      9.29584     11.69231        -0.046506     -0.048425      0.021842
      0.03186      5.44045     11.88393         0.060007      0.014803     -0.006933
     -1.81448      6.91199      7.97034        -0.026006      0.026107      0.004996
      1.84232      6.65592      7.97779         0.083278      0.081001     -0.012532
      6.83313      1.56134      6.85774         0.054881      0.018323     -0.005316
      4.92712     10.85581     13.16309         0.026965     -0.055597      0.016152
      6.80045      9.47911      2.12581         0.036859     -0.016588      0.011333
     -4.77083     10.57318     12.73818         0.051855      0.028568     -0.009068
      8.82314      2.64009      2.98771         0.045090      0.042966     -0.004030
      4.99737      5.31476      6.47036        -0.001847      0.007510      0.001852
      4.94596      2.97695      3.38080         0.122366     -0.202826      0.012444
      2.04033      8.96026     11.16375        -0.032816      0.060533     -0.001072
      0.09068     10.37070      7.84223        -0.012565      0.025373      0.030787
      8.72694      5.03624      6.75842         0.027015     -0.026341     -0.004440
      0.13024      2.42066     12.52793        -0.037769     -0.015709     -0.001252
      2.03876      1.07409      1.48471         0.021647     -0.000206     -0.018994
      6.92856      6.44831      2.79778        -0.039461      0.019640      0.008807
     11.34745      3.76041      2.36828        -0.103872      0.063764      0.086816
     -2.27252     11.74959     12.05569        -0.039425     -0.001905      0.026485
     -2.07308      4.14821     12.23174         0.012847     -0.025461      0.027414
     11.14371      4.19824      7.55455        -0.038779      0.000352     -0.040306
      4.32258      7.70069      6.96687        -0.107934      0.022227      0.072466
      4.84248      0.25126      7.50875        -0.027486      0.019223      0.023709
      4.31931      8.17191     12.32304         0.100966      0.057378      0.102886
      4.81258      8.00801      2.51965         0.006415     -0.025046      0.033487
      4.25053      0.33088      2.45854         0.000456     -0.000662     -0.023789
     -4.23857      7.74610      7.17102        -0.012829     -0.031953     -0.008269
      2.12223      3.86385     12.05200         0.036653     -0.030670      0.000207
      2.67494      3.78277      2.22394        -0.021752     -0.016240      0.001263
      2.70171     11.57372     12.23215        -0.055430     -0.026383     -0.025081
      9.01637      7.78562      2.47720        -0.009590      0.037472     -0.034775
      2.08038     11.68165      7.16044        -0.042408      0.038760     -0.000377
      2.55672      4.26141      7.62355         0.056062     -0.005098      0.005445
     -4.37906      8.11941     12.37051         0.069785     -0.004737     -0.041245
      9.25454      0.18677      2.66123        -0.001113      0.023127     -0.007642
     -0.05418      2.83365      2.07235         0.061559     -0.006294      0.001233
      0.02875     10.89717     11.78251        -0.013316     -0.010348      0.017552
     -2.16138      6.55764     11.74247        -0.071958      0.164755      0.007981
      0.14239      4.86206      7.68070        -0.071261     -0.015837     -0.022146
      2.37605      9.39891      7.99040        -0.009663     -0.020827      0.017174
      4.56227      2.56138      6.72711         0.035951     -0.060950     -0.001011
      7.02889      9.08854     12.57964        -0.002915      0.012290      0.002846
      4.47797     10.31692      1.82408        -0.011631      0.007585      0.014271
      2.45472      1.57984     12.83177         0.055997     -0.059608     -0.003905
      9.14618      5.37981      2.94831         0.028610     -0.062798     -0.013226
      6.73577      7.05460      6.98002         0.021737     -0.018410     -0.006233
      6.93625      0.99731      2.90513        -0.061279      0.014517      0.004980
     -2.36852      9.46666      7.74215         0.005237     -0.000036      0.043215
      2.44546      6.44525     11.74668        -0.024533     -0.062715     -0.011184
      4.45855      5.49919      3.02704        -0.018003     -0.008835      0.019183
     11.23428      1.46046     12.64991         0.021732      0.025203      0.037520
     -4.30239     10.47220      2.04306         0.026273      0.003487     -0.037573
      9.28473      2.47691      6.98427        -0.000830      0.037366     -0.031687
     -1.59613      2.95041      0.11107         0.003777     -0.010351     -0.028659
     -1.53528     10.96554      9.84281        -0.023613     -0.004504     -0.129550
     -1.45394      4.92154      9.94669         0.005390      0.011658     -0.094968
      3.80784      7.59295      9.78655        -0.023003     -0.029592     -0.047074
      5.24179      0.73427      5.09932        -0.018587      0.022283     -0.094728
      5.41172      8.62726      0.21029         0.000226     -0.005204     -0.025576
     -3.11387     11.57960      0.12972         0.011116     -0.008915     -0.009453
     10.37751      3.83734      5.05134        -0.007681     -0.001868     -0.051055
      5.44437      7.18622      4.86689         0.002763     -0.025411     -0.122271
     -3.47376      8.10342      9.67476         0.026169      0.007350      0.096064
      1.51316      4.90355      9.74985         0.037365     -0.009822      0.011946
      3.05985      4.13126      4.81748        -0.008965      0.010499     -0.055795
     10.07655      0.31813     14.55792        -0.013943      0.004923      0.080425
      8.52464      8.98845     14.58380         0.016709      0.014274      0.022409
      8.48312      0.99800      4.85759        -0.002208      0.023344      0.033979
      1.68804     11.24542      9.58225        -0.022394     -0.010517      0.031596
      1.53399      3.30854     14.40405         0.020059     -0.017560      0.048376
      8.39529      6.98998      4.75413        -0.008756     -0.010003     -0.015186
 -----------------------------------------------------------------------------------
    total drift:                               -0.362351      0.067908      0.301965


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97129375 eV

  energy  without entropy=    -1008.97129375  energy(sigma->0) =    -1008.97129375
 
 d Force =-0.1651865E-02[-0.473E-02, 0.143E-02]  d Energy =-0.8499186E-03-0.802E-03
 d Force = 0.1003112E+02[ 0.100E+02, 0.100E+02]  d Ewald  = 0.1002186E+02 0.925E-02


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


    POTLOK:  cpu time      2.3152: real time      2.3218


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


 stress matrix after NEB project (eV)
     -0.06287     -0.32787     -0.06387
     -0.33023     -0.29819     -0.01562
     -0.06376     -0.01335     -0.29744
  FORCES: max atom, RMS     0.237206    0.067389
  FORCE total and by dimension    0.703567    0.202826
  Stress total and by dimension    0.637540    0.330233


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


    WAVPRE:  cpu time      0.0206: real time      0.0208
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45304.19 KBytes
  max/ min on nodes  :       1551.02        991.73

    ORTHCH:  cpu time      0.1641: real time      0.1645
    POTLOK:  cpu time      2.3448: real time      2.3512
    EDDIAG:  cpu time      0.5368: real time      0.5385
     LOOP+:  cpu time    202.5773: real time    203.0955


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    TRIAL :  cpu time      2.7169: real time      2.7233
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7244: real time      2.7309

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3036421E-02  (-0.1180979E+00)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3384711 magnetization       0.0570518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.97564880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36545570
  PAW double counting   =     84553.91182573   -91988.15071655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.21366474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96825421 eV

  energy without entropy =    -1008.96825421  energy(sigma->0) =    -1008.96825421


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




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


    TRIAL :  cpu time      3.1421: real time      3.1495
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1434: real time      3.2162

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.2578812E-02  (-0.2578813E-02)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3384711 magnetization       0.0570518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.97564880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36545570
  PAW double counting   =     84553.91182573   -91988.15071655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.21624356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97083302 eV

  energy without entropy =    -1008.97083302  energy(sigma->0) =    -1008.97083302


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




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


    TRIAL :  cpu time      3.6700: real time      3.6787
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6710: real time      3.6799

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.2455687E-03  (-0.2455690E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3384711 magnetization       0.0570518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.97564880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36545570
  PAW double counting   =     84553.91182573   -91988.15071655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.21648912
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97107859 eV

  energy without entropy =    -1008.97107859  energy(sigma->0) =    -1008.97107859


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




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


    TRIAL :  cpu time      2.3996: real time      2.4053
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4008: real time      2.4067

 eigenvalue-minimisations  :  2270
 total energy-change (2. order) :-0.1531518E-04  (-0.1531334E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3384711 magnetization       0.0570518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.97564880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36545570
  PAW double counting   =     84553.91182573   -91988.15071655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.21650444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97109391 eV

  energy without entropy =    -1008.97109391  energy(sigma->0) =    -1008.97109391


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      2.0732: real time      2.0781
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1801: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      2.2543: real time      2.2601

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.2758461E-05  (-0.2760519E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3376404 magnetization       0.0576900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.97564880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36545570
  PAW double counting   =     84553.91182573   -91988.15071655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.21650720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97109667 eV

  energy without entropy =    -1008.97109667  energy(sigma->0) =    -1008.97109667


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5206: real time      0.5218
    SETDIJ:  cpu time      1.7535: real time      1.7576
    TRIAL :  cpu time      1.8885: real time      1.8932
    CORREC:  cpu time      3.2014: real time      3.2092
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.5280: real time      7.5466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7191041E-03  (-0.5195625E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3391764 magnetization       0.0577405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65834.12885174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.24166212
  PAW double counting   =     84554.90248050   -91989.24551589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.83608522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97181577 eV

  energy without entropy =    -1008.97181577  energy(sigma->0) =    -1008.97181577


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4922: real time      0.4934
    SETDIJ:  cpu time      1.7970: real time      1.8012
    TRIAL :  cpu time      1.8873: real time      1.8920
    CORREC:  cpu time      3.2834: real time      3.2915
    CHARGE:  cpu time      0.1728: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      7.6337: real time      7.6526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4802177E-04  (-0.1918992E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3349115 magnetization       0.0579800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65834.48778914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25688982
  PAW double counting   =     84555.20382874   -91989.69732306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.34196461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97186379 eV

  energy without entropy =    -1008.97186379  energy(sigma->0) =    -1008.97186379


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5593: real time      0.5607
    SETDIJ:  cpu time      1.8795: real time      1.8840
    TRIAL :  cpu time      1.9164: real time      1.9212
    CORREC:  cpu time      3.3053: real time      3.3134
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.8214: real time      7.8406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9760252E-04  (-0.1033673E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3367484 magnetization       0.0577345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.43719461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33320603
  PAW double counting   =     84552.83192924   -91986.87538263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.91901390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97196139 eV

  energy without entropy =    -1008.97196139  energy(sigma->0) =    -1008.97196139


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4977: real time      0.4988
    SETDIJ:  cpu time      1.8513: real time      1.8557
    TRIAL :  cpu time      2.0193: real time      2.0243
    CORREC:  cpu time      3.2375: real time      3.2454
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.7711: real time      7.7904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056074E-03  (-0.3443505E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3395018 magnetization       0.0574720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.39215478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32985360
  PAW double counting   =     84552.88469413   -91987.01475312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.87420129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97206700 eV

  energy without entropy =    -1008.97206700  energy(sigma->0) =    -1008.97206700


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5244: real time      0.5256
    SETDIJ:  cpu time      1.8353: real time      1.8396
    TRIAL :  cpu time      1.8977: real time      1.9024
    CORREC:  cpu time      3.3136: real time      3.3217
    CHARGE:  cpu time      0.1730: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      7.7454: real time      7.7665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3742189E-04  (-0.1592563E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3416026 magnetization       0.0574135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.33137654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32530086
  PAW double counting   =     84553.04641756   -91987.31601045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.79093032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97210442 eV

  energy without entropy =    -1008.97210442  energy(sigma->0) =    -1008.97210442


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5033: real time      0.5045
    SETDIJ:  cpu time      1.8609: real time      1.8653
    TRIAL :  cpu time      1.8931: real time      1.8979
    CORREC:  cpu time      3.2107: real time      3.2186
    CHARGE:  cpu time      0.1553: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.6244: real time      7.6433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1281094E-04  (-0.5850617E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3417830 magnetization       0.0574467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.24437746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31948541
  PAW double counting   =     84553.32394583   -91987.70888311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.75678237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97211723 eV

  energy without entropy =    -1008.97211723  energy(sigma->0) =    -1008.97211723


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4899: real time      0.4911
    SETDIJ:  cpu time      1.8176: real time      1.8220
    TRIAL :  cpu time      1.8862: real time      1.8909
    CORREC:  cpu time      3.2342: real time      3.2421
    EDDIAG:  cpu time      0.5372: real time      0.5385
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      8.1341: real time      8.1543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1786277E-05  (-0.1528874E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3414094 magnetization       0.0574687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18269998
  Ewald energy   TEWEN  =     -3617.36504712
  -Hartree energ DENC   =    -65835.21261308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31731113
  PAW double counting   =     84553.47021334   -91987.87416856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.76735276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97211545 eV

  energy without entropy =    -1008.97211545  energy(sigma->0) =    -1008.97211545


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


  average scaling for gradient   0.6308


 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 -86.1299       2 -53.9164       3 -54.1893       4 -54.2200       5 -53.7735
       6 -51.7275       7 -51.9346       8 -52.4380       9 -51.6663      10-106.0018
      11-105.8997      12-105.5114      13-105.8911      14-105.4038      15-106.0245
      16-104.7416      17-106.0159      18-105.3482      19-105.6708      20-105.8144
      21-105.3343      22-104.7913      23-105.6262      24 -84.9008      25 -85.5238
      26 -85.1883      27 -86.0296      28 -85.4211      29 -85.2368      30 -85.0308
      31 -85.2611      32 -86.1315      33 -85.5084      34 -84.9051      35 -85.2042
      36 -85.0718      37 -85.4171      38-125.2980      39-125.5230      40-126.2060
      41-123.5352      42-125.4827      43-126.8074      44-125.2920      45-125.5747
      46-125.3009      47-125.4965      48-125.3872      49-123.9446      50-124.3051
      51-126.8651      52-123.4765      53-125.5615      54-125.2527      55-126.2214
      56-125.0581      57-125.5785      58-125.3372      59-123.4215      60-125.4869
      61-126.7364      62-124.1519      63-126.2378      64-125.3396      65-123.4547
      66-126.2679      67-123.8137      68-125.4169      69-125.3610      70-126.7827
      71-125.3926      72-125.0530      73-125.6018      74-125.0497      75-125.5751
      76-125.3134      77-125.0479      78-126.0716      79-125.8724      80-125.0801
      81-125.6648      82-125.6548      83-125.3090      84-125.0631      85-125.5170
      86-125.0986      87-125.2930      88-125.0747      89-125.2909      90-125.2791
      91-125.0714      92-125.2927      93-126.6212      94-125.1589      95-124.8771
      96-125.8893      97-125.4663      98-125.3277      99-123.6731     100-126.1888
     101-123.6791     102-126.3134     103-123.7548     104-125.3515     105-125.3029
     106-126.5989     107-125.9618     108-125.4162     109-125.1620
 
 
 
 E-fermi :   1.7344     XC(G=0):  -6.4998     alpha+bet : -5.9174

 Fermi energy:         1.7343935176

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1669      1.00000
      2    -140.1353      1.00000
      3    -139.8626      1.00000
      4    -139.7182      1.00000
      5    -138.3744      1.00000
      6    -137.8697      1.00000
      7    -137.6615      1.00000
      8    -137.6026      1.00000
      9    -113.5244      1.00000
     10    -106.8491      1.00000
     11    -106.8425      1.00000
     12    -106.8259      1.00000
     13    -106.7227      1.00000
     14    -106.7155      1.00000
     15    -106.6384      1.00000
     16    -106.4943      1.00000
     17    -106.4503      1.00000
     18    -106.3352      1.00000
     19    -106.2264      1.00000
     20    -106.1722      1.00000
     21    -106.1570      1.00000
     22    -105.6146      1.00000
     23    -105.5645      1.00000
     24     -94.4194      1.00000
     25     -94.3991      1.00000
     26     -94.3851      1.00000
     27     -94.3715      1.00000
     28     -94.3365      1.00000
     29     -94.3036      1.00000
     30     -94.1042      1.00000
     31     -94.0927      1.00000
     32     -94.0470      1.00000
     33     -93.9566      1.00000
     34     -93.9461      1.00000
     35     -93.9014      1.00000
     36     -92.6144      1.00000
     37     -92.5899      1.00000
     38     -92.5672      1.00000
     39     -92.1195      1.00000
     40     -92.0733      1.00000
     41     -92.0613      1.00000
     42     -91.9224      1.00000
     43     -91.8601      1.00000
     44     -91.8598      1.00000
     45     -91.8494      1.00000
     46     -91.7994      1.00000
     47     -91.7891      1.00000
     48     -69.4937      1.00000
     49     -69.4329      1.00000
     50     -69.3631      1.00000
     51     -66.5897      1.00000
     52     -66.5896      1.00000
     53     -66.5766      1.00000
     54     -66.5718      1.00000
     55     -66.5678      1.00000
     56     -66.5644      1.00000
     57     -66.5529      1.00000
     58     -66.5507      1.00000
     59     -66.5473      1.00000
     60     -66.4630      1.00000
     61     -66.4591      1.00000
     62     -66.4568      1.00000
     63     -66.4467      1.00000
     64     -66.4361      1.00000
     65     -66.4265      1.00000
     66     -66.3937      1.00000
     67     -66.3665      1.00000
     68     -66.3406      1.00000
     69     -66.2491      1.00000
     70     -66.2259      1.00000
     71     -66.2035      1.00000
     72     -66.1934      1.00000
     73     -66.1913      1.00000
     74     -66.1416      1.00000
     75     -66.0902      1.00000
     76     -66.0708      1.00000
     77     -66.0308      1.00000
     78     -65.9828      1.00000
     79     -65.9656      1.00000
     80     -65.9289      1.00000
     81     -65.9182      1.00000
     82     -65.9131      1.00000
     83     -65.9063      1.00000
     84     -65.8917      1.00000
     85     -65.8667      1.00000
     86     -65.8525      1.00000
     87     -65.3854      1.00000
     88     -65.3420      1.00000
     89     -65.3333      1.00000
     90     -65.3014      1.00000
     91     -65.2936      1.00000
     92     -65.2515      1.00000
     93     -25.6554      1.00000
     94     -25.3363      1.00000
     95     -24.9596      1.00000
     96     -24.9514      1.00000
     97     -24.9279      1.00000
     98     -24.8658      1.00000
     99     -24.6674      1.00000
    100     -24.6388      1.00000
    101     -24.5204      1.00000
    102     -24.4944      1.00000
    103     -24.3321      1.00000
    104     -24.3001      1.00000
    105     -24.1814      1.00000
    106     -24.1585      1.00000
    107     -23.8950      1.00000
    108     -23.3337      1.00000
    109     -23.2871      1.00000
    110     -23.1569      1.00000
    111     -23.1177      1.00000
    112     -22.9391      1.00000
    113     -22.8671      1.00000
    114     -22.8311      1.00000
    115     -22.7129      1.00000
    116     -22.6034      1.00000
    117     -22.5707      1.00000
    118     -22.5452      1.00000
    119     -22.4751      1.00000
    120     -22.4345      1.00000
    121     -22.3762      1.00000
    122     -22.3322      1.00000
    123     -22.2851      1.00000
    124     -22.2460      1.00000
    125     -22.2367      1.00000
    126     -22.2261      1.00000
    127     -22.1944      1.00000
    128     -22.1682      1.00000
    129     -22.1368      1.00000
    130     -22.1072      1.00000
    131     -22.0143      1.00000
    132     -21.9892      1.00000
    133     -21.9720      1.00000
    134     -21.9663      1.00000
    135     -21.9586      1.00000
    136     -21.9562      1.00000
    137     -21.9418      1.00000
    138     -21.9353      1.00000
    139     -21.9062      1.00000
    140     -21.9019      1.00000
    141     -21.8710      1.00000
    142     -21.8567      1.00000
    143     -21.8384      1.00000
    144     -21.7989      1.00000
    145     -21.7936      1.00000
    146     -21.7649      1.00000
    147     -21.7417      1.00000
    148     -21.7358      1.00000
    149     -21.7130      1.00000
    150     -21.6878      1.00000
    151     -21.6655      1.00000
    152     -21.6378      1.00000
    153     -21.3180      1.00000
    154     -20.7365      1.00000
    155     -20.6749      1.00000
    156     -20.5358      1.00000
    157     -20.4255      1.00000
    158     -20.3808      1.00000
    159     -20.0347      1.00000
    160     -19.9653      1.00000
    161     -19.7986      1.00000
    162     -19.7432      1.00000
    163     -19.6941      1.00000
    164     -19.5272      1.00000
    165     -14.0814      1.00000
    166     -13.2733      1.00000
    167     -13.2266      1.00000
    168     -13.1329      1.00000
    169     -12.9955      1.00000
    170     -12.5817      1.00000
    171     -12.1710      1.00000
    172     -12.1151      1.00000
    173     -12.0658      1.00000
    174     -12.0112      1.00000
    175     -11.7947      1.00000
    176     -11.7890      1.00000
    177     -11.7525      1.00000
    178     -11.5001      1.00000
    179     -11.3858      1.00000
    180     -10.8032      1.00000
    181     -10.7900      1.00000
    182     -10.7705      1.00000
    183     -10.6856      1.00000
    184     -10.4596      1.00000
    185     -10.2851      1.00000
    186     -10.2382      1.00000
    187     -10.1944      1.00000
    188     -10.1355      1.00000
    189     -10.0142      1.00000
    190      -9.9813      1.00000
    191      -9.9315      1.00000
    192      -9.8561      1.00000
    193      -9.7571      1.00000
    194      -9.7324      1.00000
    195      -9.6962      1.00000
    196      -9.5479      1.00000
    197      -9.5193      1.00000
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    520       9.4673      0.00000
 Fermi energy:         1.7343935176

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1669      1.00000
      2    -140.1354      1.00000
      3    -139.8625      1.00000
      4    -139.7183      1.00000
      5    -138.3743      1.00000
      6    -137.8697      1.00000
      7    -137.6615      1.00000
      8    -137.6026      1.00000
      9    -113.3833      1.00000
     10    -106.8491      1.00000
     11    -106.8422      1.00000
     12    -106.8259      1.00000
     13    -106.7227      1.00000
     14    -106.7155      1.00000
     15    -106.6383      1.00000
     16    -106.4943      1.00000
     17    -106.4503      1.00000
     18    -106.3352      1.00000
     19    -106.2264      1.00000
     20    -106.1722      1.00000
     21    -106.1570      1.00000
     22    -105.6146      1.00000
     23    -105.5645      1.00000
     24     -94.4194      1.00000
     25     -94.3991      1.00000
     26     -94.3851      1.00000
     27     -94.3715      1.00000
     28     -94.3365      1.00000
     29     -94.3036      1.00000
     30     -94.1043      1.00000
     31     -94.0929      1.00000
     32     -94.0470      1.00000
     33     -93.9566      1.00000
     34     -93.9461      1.00000
     35     -93.9014      1.00000
     36     -92.6139      1.00000
     37     -92.5899      1.00000
     38     -92.5670      1.00000
     39     -92.1195      1.00000
     40     -92.0733      1.00000
     41     -92.0613      1.00000
     42     -91.9224      1.00000
     43     -91.8601      1.00000
     44     -91.8598      1.00000
     45     -91.8494      1.00000
     46     -91.7994      1.00000
     47     -91.7891      1.00000
     48     -69.3174      1.00000
     49     -69.2838      1.00000
     50     -69.2314      1.00000
     51     -66.5896      1.00000
     52     -66.5893      1.00000
     53     -66.5766      1.00000
     54     -66.5714      1.00000
     55     -66.5678      1.00000
     56     -66.5644      1.00000
     57     -66.5529      1.00000
     58     -66.5499      1.00000
     59     -66.5473      1.00000
     60     -66.4630      1.00000
     61     -66.4591      1.00000
     62     -66.4568      1.00000
     63     -66.4467      1.00000
     64     -66.4361      1.00000
     65     -66.4265      1.00000
     66     -66.3936      1.00000
     67     -66.3664      1.00000
     68     -66.3405      1.00000
     69     -66.2491      1.00000
     70     -66.2259      1.00000
     71     -66.2035      1.00000
     72     -66.1934      1.00000
     73     -66.1913      1.00000
     74     -66.1415      1.00000
     75     -66.0902      1.00000
     76     -66.0708      1.00000
     77     -66.0307      1.00000
     78     -65.9828      1.00000
     79     -65.9655      1.00000
     80     -65.9289      1.00000
     81     -65.9181      1.00000
     82     -65.9131      1.00000
     83     -65.9063      1.00000
     84     -65.8917      1.00000
     85     -65.8667      1.00000
     86     -65.8525      1.00000
     87     -65.3854      1.00000
     88     -65.3420      1.00000
     89     -65.3333      1.00000
     90     -65.3014      1.00000
     91     -65.2935      1.00000
     92     -65.2515      1.00000
     93     -25.6551      1.00000
     94     -25.3360      1.00000
     95     -24.9593      1.00000
     96     -24.9507      1.00000
     97     -24.9276      1.00000
     98     -24.8657      1.00000
     99     -24.6652      1.00000
    100     -24.6372      1.00000
    101     -24.5193      1.00000
    102     -24.4926      1.00000
    103     -24.3321      1.00000
    104     -24.3001      1.00000
    105     -24.1813      1.00000
    106     -24.1585      1.00000
    107     -23.8949      1.00000
    108     -23.3331      1.00000
    109     -23.2870      1.00000
    110     -23.1547      1.00000
    111     -23.1168      1.00000
    112     -22.9382      1.00000
    113     -22.8670      1.00000
    114     -22.8309      1.00000
    115     -22.7118      1.00000
    116     -22.6016      1.00000
    117     -22.5689      1.00000
    118     -22.5445      1.00000
    119     -22.4728      1.00000
    120     -22.4324      1.00000
    121     -22.3759      1.00000
    122     -22.3322      1.00000
    123     -22.2728      1.00000
    124     -22.2440      1.00000
    125     -22.2349      1.00000
    126     -22.2253      1.00000
    127     -22.1943      1.00000
    128     -22.1681      1.00000
    129     -22.1366      1.00000
    130     -22.1004      1.00000
    131     -22.0131      1.00000
    132     -21.9887      1.00000
    133     -21.9713      1.00000
    134     -21.9652      1.00000
    135     -21.9583      1.00000
    136     -21.9518      1.00000
    137     -21.9410      1.00000
    138     -21.9351      1.00000
    139     -21.9040      1.00000
    140     -21.9015      1.00000
    141     -21.8708      1.00000
    142     -21.8562      1.00000
    143     -21.8383      1.00000
    144     -21.7987      1.00000
    145     -21.7919      1.00000
    146     -21.7621      1.00000
    147     -21.7415      1.00000
    148     -21.7358      1.00000
    149     -21.7128      1.00000
    150     -21.6878      1.00000
    151     -21.6654      1.00000
    152     -21.6378      1.00000
    153     -21.2616      1.00000
    154     -20.7363      1.00000
    155     -20.6381      1.00000
    156     -20.5357      1.00000
    157     -20.4255      1.00000
    158     -20.3767      1.00000
    159     -20.0346      1.00000
    160     -19.9649      1.00000
    161     -19.7986      1.00000
    162     -19.7431      1.00000
    163     -19.6940      1.00000
    164     -19.5270      1.00000
    165     -14.0809      1.00000
    166     -13.2717      1.00000
    167     -13.2263      1.00000
    168     -13.1320      1.00000
    169     -12.9948      1.00000
    170     -12.5810      1.00000
    171     -12.1700      1.00000
    172     -12.1147      1.00000
    173     -12.0653      1.00000
    174     -12.0095      1.00000
    175     -11.7945      1.00000
    176     -11.7885      1.00000
    177     -11.7521      1.00000
    178     -11.4999      1.00000
    179     -11.3856      1.00000
    180     -10.8023      1.00000
    181     -10.7881      1.00000
    182     -10.7700      1.00000
    183     -10.6850      1.00000
    184     -10.4579      1.00000
    185     -10.2832      1.00000
    186     -10.2367      1.00000
    187     -10.1932      1.00000
    188     -10.1348      1.00000
    189     -10.0134      1.00000
    190      -9.9805      1.00000
    191      -9.9293      1.00000
    192      -9.8549      1.00000
    193      -9.7565      1.00000
    194      -9.7316      1.00000
    195      -9.6946      1.00000
    196      -9.5472      1.00000
    197      -9.5182      1.00000
    198      -9.4965      1.00000
    199      -9.3925      1.00000
    200      -9.3388      1.00000
    201      -9.2923      1.00000
    202      -9.2443      1.00000
    203      -9.1483      1.00000
    204      -9.1342      1.00000
    205      -9.0717      1.00000
    206      -9.0186      1.00000
    207      -8.9832      1.00000
    208      -8.9093      1.00000
    209      -8.8927      1.00000
    210      -8.8651      1.00000
    211      -8.8391      1.00000
    212      -8.8284      1.00000
    213      -8.8050      1.00000
    214      -8.7735      1.00000
    215      -8.7124      1.00000
    216      -8.6394      1.00000
    217      -8.5707      1.00000
    218      -8.5301      1.00000
    219      -8.4951      1.00000
    220      -8.4455      1.00000
    221      -8.4245      1.00000
    222      -8.4013      1.00000
    223      -8.2716      1.00000
    224      -8.2189      1.00000
    225      -7.9520      1.00000
    226      -7.9310      1.00000
    227      -7.6086      1.00000
    228      -7.5927      1.00000
    229      -7.3961      1.00000
    230      -7.3667      1.00000
    231      -7.3479      1.00000
    232      -7.3088      1.00000
    233      -7.1560      1.00000
    234      -7.1278      1.00000
    235      -7.0833      1.00000
    236      -7.0292      1.00000
    237      -6.9949      1.00000
    238      -6.9464      1.00000
    239      -6.8316      1.00000
    240      -6.7928      1.00000
    241      -6.7310      1.00000
    242      -6.6995      1.00000
    243      -6.6385      1.00000
    244      -6.6288      1.00000
    245      -6.6051      1.00000
    246      -6.5581      1.00000
    247      -6.5428      1.00000
    248      -6.5144      1.00000
    249      -6.5119      1.00000
    250      -6.4773      1.00000
    251      -6.4739      1.00000
    252      -6.4454      1.00000
    253      -6.4051      1.00000
    254      -6.3835      1.00000
    255      -6.3669      1.00000
    256      -6.3593      1.00000
    257      -6.3400      1.00000
    258      -6.2997      1.00000
    259      -6.2823      1.00000
    260      -6.2612      1.00000
    261      -6.2375      1.00000
    262      -6.1512      1.00000
    263      -6.1221      1.00000
    264      -6.0849      1.00000
    265      -6.0778      1.00000
    266      -5.9532      1.00000
    267      -5.9233      1.00000
    268      -5.8715      1.00000
    269      -5.8511      1.00000
    270      -5.8395      1.00000
    271      -5.8299      1.00000
    272      -5.8100      1.00000
    273      -5.7935      1.00000
    274      -5.7750      1.00000
    275      -5.7349      1.00000
    276      -5.7045      1.00000
    277      -5.6810      1.00000
    278      -5.5668      1.00000
    279      -5.5032      1.00000
    280      -5.4807      1.00000
    281      -5.4549      1.00000
    282      -5.4325      1.00000
    283      -5.4301      1.00000
    284      -5.3935      1.00000
    285      -5.3755      1.00000
    286      -5.3467      1.00000
    287      -5.3421      1.00000
    288      -5.3310      1.00000
    289      -5.3135      1.00000
    290      -5.2884      1.00000
    291      -5.2669      1.00000
    292      -5.2421      1.00000
    293      -5.2299      1.00000
    294      -5.1858      1.00000
    295      -5.1525      1.00000
    296      -5.1466      1.00000
    297      -5.1211      1.00000
    298      -5.1127      1.00000
    299      -5.1016      1.00000
    300      -5.0926      1.00000
    301      -5.0859      1.00000
    302      -5.0715      1.00000
    303      -5.0513      1.00000
    304      -5.0276      1.00000
    305      -5.0147      1.00000
    306      -4.9920      1.00000
    307      -4.9553      1.00000
    308      -4.9388      1.00000
    309      -4.9172      1.00000
    310      -4.8556      1.00000
    311      -4.8447      1.00000
    312      -4.7769      1.00000
    313      -4.7624      1.00000
    314      -4.6906      1.00000
    315      -4.6366      1.00000
    316      -4.6347      1.00000
    317      -4.6146      1.00000
    318      -4.5723      1.00000
    319      -4.5150      1.00000
    320      -4.4877      1.00000
    321      -4.4808      1.00000
    322      -4.4478      1.00000
    323      -4.3798      1.00000
    324      -4.3444      1.00000
    325      -4.3350      1.00000
    326      -4.2912      1.00000
    327      -4.2769      1.00000
    328      -4.2608      1.00000
    329      -4.2110      1.00000
    330      -4.1947      1.00000
    331      -4.1641      1.00000
    332      -4.1507      1.00000
    333      -4.1128      1.00000
    334      -4.0908      1.00000
    335      -4.0704      1.00000
    336      -4.0362      1.00000
    337      -4.0287      1.00000
    338      -4.0191      1.00000
    339      -4.0118      1.00000
    340      -3.9865      1.00000
    341      -3.9752      1.00000
    342      -3.9296      1.00000
    343      -3.9152      1.00000
    344      -3.8932      1.00000
    345      -3.8661      1.00000
    346      -3.8501      1.00000
    347      -3.8303      1.00000
    348      -3.8220      1.00000
    349      -3.7958      1.00000
    350      -3.7917      1.00000
    351      -3.7722      1.00000
    352      -3.7313      1.00000
    353      -3.6896      1.00000
    354      -3.6439      1.00000
    355      -3.6098      1.00000
    356      -3.5948      1.00000
    357      -3.5510      1.00000
    358      -3.5275      1.00000
    359      -3.5004      1.00000
    360      -3.4899      1.00000
    361      -3.4401      1.00000
    362      -3.4293      1.00000
    363      -3.3870      1.00000
    364      -3.3601      1.00000
    365      -3.3387      1.00000
    366      -3.3178      1.00000
    367      -3.2964      1.00000
    368      -3.2457      1.00000
    369      -3.2256      1.00000
    370      -3.1738      1.00000
    371      -3.0246      1.00000
    372      -2.9166      1.00000
    373      -2.8668      1.00000
    374      -2.7583      1.00000
    375      -2.6473      1.00000
    376      -2.6054      1.00000
    377      -2.5906      1.00000
    378      -2.5091      1.00000
    379      -2.1945      1.00000
    380      -2.1119      1.00000
    381       0.0966      1.00000
    382       0.1439      1.00000
    383       0.1568      1.00000
    384       0.2189      1.00000
    385       0.4181      1.00000
    386       2.5649      0.00000
    387       3.4465      0.00000
    388       4.0761      0.00000
    389       4.1631      0.00000
    390       4.5674      0.00000
    391       4.6626      0.00000
    392       4.7259      0.00000
    393       4.7746      0.00000
    394       4.9037      0.00000
    395       5.1158      0.00000
    396       5.1906      0.00000
    397       5.2773      0.00000
    398       5.3016      0.00000
    399       5.3660      0.00000
    400       5.3935      0.00000
    401       5.4990      0.00000
    402       5.5054      0.00000
    403       5.5879      0.00000
    404       5.6022      0.00000
    405       5.6535      0.00000
    406       5.7445      0.00000
    407       5.9380      0.00000
    408       6.0341      0.00000
    409       6.0959      0.00000
    410       6.1534      0.00000
    411       6.1936      0.00000
    412       6.2574      0.00000
    413       6.2924      0.00000
    414       6.3124      0.00000
    415       6.3706      0.00000
    416       6.4183      0.00000
    417       6.4946      0.00000
    418       6.5021      0.00000
    419       6.5340      0.00000
    420       6.5714      0.00000
    421       6.6039      0.00000
    422       6.6432      0.00000
    423       6.6888      0.00000
    424       6.7369      0.00000
    425       6.7607      0.00000
    426       6.8071      0.00000
    427       6.8120      0.00000
    428       6.8345      0.00000
    429       6.8631      0.00000
    430       6.8938      0.00000
    431       6.9129      0.00000
    432       6.9204      0.00000
    433       6.9422      0.00000
    434       6.9519      0.00000
    435       6.9971      0.00000
    436       7.0120      0.00000
    437       7.0435      0.00000
    438       7.0619      0.00000
    439       7.0980      0.00000
    440       7.1225      0.00000
    441       7.1398      0.00000
    442       7.1836      0.00000
    443       7.1931      0.00000
    444       7.2238      0.00000
    445       7.2713      0.00000
    446       7.3112      0.00000
    447       7.3163      0.00000
    448       7.3389      0.00000
    449       7.3652      0.00000
    450       7.4160      0.00000
    451       7.4364      0.00000
    452       7.4526      0.00000
    453       7.4907      0.00000
    454       7.5157      0.00000
    455       7.5411      0.00000
    456       7.5701      0.00000
    457       7.5973      0.00000
    458       7.6387      0.00000
    459       7.6441      0.00000
    460       7.6599      0.00000
    461       7.6874      0.00000
    462       7.7332      0.00000
    463       7.7576      0.00000
    464       7.7657      0.00000
    465       7.7979      0.00000
    466       7.8184      0.00000
    467       7.8490      0.00000
    468       7.8625      0.00000
    469       7.8789      0.00000
    470       7.9494      0.00000
    471       7.9579      0.00000
    472       7.9850      0.00000
    473       8.0346      0.00000
    474       8.0422      0.00000
    475       8.0842      0.00000
    476       8.1108      0.00000
    477       8.1179      0.00000
    478       8.1613      0.00000
    479       8.1752      0.00000
    480       8.2488      0.00000
    481       8.2652      0.00000
    482       8.2790      0.00000
    483       8.2792      0.00000
    484       8.3119      0.00000
    485       8.3618      0.00000
    486       8.3866      0.00000
    487       8.4446      0.00000
    488       8.4583      0.00000
    489       8.4799      0.00000
    490       8.5323      0.00000
    491       8.5854      0.00000
    492       8.6062      0.00000
    493       8.6157      0.00000
    494       8.6573      0.00000
    495       8.6959      0.00000
    496       8.7486      0.00000
    497       8.7577      0.00000
    498       8.7764      0.00000
    499       8.7975      0.00000
    500       8.8346      0.00000
    501       8.8449      0.00000
    502       8.8885      0.00000
    503       8.9136      0.00000
    504       8.9351      0.00000
    505       8.9482      0.00000
    506       8.9740      0.00000
    507       8.9942      0.00000
    508       9.0214      0.00000
    509       9.0665      0.00000
    510       9.1322      0.00000
    511       9.1726      0.00000
    512       9.2075      0.00000
    513       9.2422      0.00000
    514       9.2729      0.00000
    515       9.2948      0.00000
    516       9.3144      0.00000
    517       9.3233      0.00000
    518       9.3985      0.00000
    519       9.4114      0.00000
    520       9.4783      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.945  15.971 -16.250  -0.007   0.010   0.010  -0.007   0.009
 15.971   3.731  -6.564   0.009  -0.001  -0.005   0.010  -0.000
-16.250  -6.564  15.480  -0.012   0.002   0.007  -0.003   0.002
 -0.007   0.009  -0.012 -72.921  -0.003   0.004 -63.581  -0.002
  0.010  -0.001   0.002  -0.003 -72.975  -0.009  -0.002 -63.628
  0.010  -0.005   0.007   0.004  -0.009 -72.931   0.003  -0.008
 -0.007   0.010  -0.003 -63.581  -0.002   0.003 -55.492  -0.002
  0.009  -0.000   0.002  -0.002 -63.628  -0.008  -0.002 -55.532
  0.008  -0.005   0.006   0.003  -0.008 -63.591   0.002  -0.006
 -0.040  -0.017   0.056   8.756  -0.001   0.004   5.152  -0.001
 -0.001  -0.004   0.012  -0.001   8.741  -0.006  -0.001   5.152
  0.016   0.006  -0.007   0.004  -0.006   8.760   0.010  -0.005
  0.001  -0.003  -0.039   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.010   0.005   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.011   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.013
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.005
 -0.008  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.018   0.018  -0.008   0.033  -0.000  -0.005   0.032  -0.000
  0.001   0.000  -0.003  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.017   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.001   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.913  15.930 -16.247   0.012   0.011  -0.004   0.012   0.009
 15.930   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.247  -6.500  15.865   0.040   0.004  -0.021   0.023   0.004
  0.012  -0.002   0.040 -72.832  -0.002   0.016 -63.500  -0.001
  0.011  -0.001   0.004  -0.002 -72.851  -0.004  -0.001 -63.534
 -0.004   0.003  -0.021   0.016  -0.004 -72.828   0.004  -0.004
  0.012  -0.003   0.023 -63.500  -0.001   0.004 -55.416  -0.001
  0.009  -0.000   0.004  -0.001 -63.534  -0.004  -0.001 -55.457
 -0.004   0.004  -0.010   0.004  -0.004 -63.508  -0.004  -0.003
  0.021   0.003  -0.049   8.693  -0.008   0.101   5.088  -0.008
  0.001  -0.003   0.008  -0.008   8.849   0.003  -0.008   5.262
 -0.020  -0.007   0.041   0.101   0.003   8.799   0.111   0.004
  0.010  -0.052   0.060  -0.013  -0.001  -0.003  -0.010  -0.001
 -0.002   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.010   0.007  -0.001   0.012
 -0.002  -0.027   0.033   0.005  -0.000   0.014   0.007  -0.000
 -0.088   0.027   0.118   0.012   0.001   0.001   0.010   0.001
  0.006  -0.002  -0.007  -0.005   0.007   0.001  -0.004   0.005
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.001   0.001   0.002   0.001  -0.000  -0.004   0.001   0.002
 -0.040   0.014   0.060   0.002   0.001  -0.005   0.002   0.000
  0.156   0.066  -0.032  -0.032  -0.002   0.032  -0.031  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.024
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.005  -0.001   0.008   0.012  -0.001
 -0.000  -0.002   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.115   0.032   0.024  -0.123  -0.035  -0.026   0.005   0.001  -0.001   0.239  -0.013   0.165   0.007
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.003   2.675   0.018  -0.373  -0.736  -0.019   0.399   0.021   0.001  -0.010  -0.076   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.018   2.032  -0.007  -0.019  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.051   0.028   0.069
 -0.001   0.024   0.002  -0.373  -0.007   2.262   0.399   0.008  -0.295  -0.010  -0.000   0.009   0.076  -0.004   0.037   0.020
 -0.000  -0.123   0.003  -0.736  -0.019   0.399   0.804   0.020  -0.425  -0.021  -0.001   0.011   0.083  -0.013   0.079   0.001
  0.000  -0.035   0.000  -0.019  -0.050   0.008   0.020   0.074  -0.009  -0.001  -0.002   0.000  -0.006   0.057  -0.030  -0.075
  0.001  -0.026  -0.002   0.399   0.008  -0.295  -0.425  -0.009   0.335   0.011   0.000  -0.009  -0.082   0.004  -0.041  -0.022
 -0.001   0.005  -0.000   0.021   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.001   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.076   0.005   0.076   0.083  -0.006  -0.082  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.051  -0.004  -0.013   0.057   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.072   0.028   0.037   0.079  -0.030  -0.041  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.007   0.000  -0.001   0.069   0.020   0.001  -0.075  -0.022  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.134  -0.000  -0.037   0.009   0.063   0.040  -0.010  -0.069  -0.001   0.000   0.002  -0.042   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.005   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.004  -0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.425   0.015  -0.204  -0.464  -0.016   0.222   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.425  -0.001   0.246   0.011  -0.112  -0.275  -0.012   0.128   0.007   0.000  -0.003  -0.116   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.204   0.000  -0.112  -0.005   0.063   0.128   0.006  -0.069  -0.003  -0.000   0.002   0.100  -0.004   0.046   0.005
 -0.001  -0.464   0.001  -0.275  -0.012   0.128   0.307   0.014  -0.146  -0.009  -0.000   0.004   0.126  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.222  -0.001   0.128   0.006  -0.069  -0.146  -0.007   0.076   0.004   0.000  -0.002  -0.109   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.116  -0.008   0.100   0.126   0.009  -0.109  -0.004  -0.000   0.004   0.058  -0.004   0.043   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.043  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.114   0.001  -0.102  -0.004  -0.007   0.112   0.004   0.008  -0.004  -0.000  -0.000   0.035  -0.002   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.007   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   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


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


    FORLOC:  cpu time      0.0071: real time      0.0071
    FORNL :  cpu time      0.2742: real time      0.2749
    STRESS:  cpu time      2.9474: real time      2.9543
    FORCOR:  cpu time      0.4506: real time      0.4517
    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   963.18270   963.18270   963.18270
  Ewald    -952.26795  -745.50759 -1919.92529   896.04858   376.29123   435.99275
  Hartree 22223.68598 22334.31610 21277.20566   889.85018   356.03435   378.36225
  E(xc)   -4580.77006 -4580.87267 -4580.17132     0.29634    -0.18959     0.26975
  Local  -36628.71646-36941.20429-34719.90110 -1794.99121  -727.65255  -812.84244
  n-local   426.28243   429.36365   418.28088    -1.59454     9.32062     2.29795
  augment  3761.35149  3759.54751  3762.73150     2.49879    -0.65141     0.37621
  Kinetic 14786.94657 14780.69509 14798.17559     7.81623   -13.17512    -4.50432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30531    -0.47950    -0.42139    -0.07564    -0.02246    -0.04784
  in kB      -0.20583    -0.32326    -0.28408    -0.05099    -0.01514    -0.03226
  external pressure =       -0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.54
      direct lattice vectors                 reciprocal lattice vectors
    13.717434511  0.082982692  0.028292551     0.072647308  0.041873956 -0.000336082
    -6.792153022 11.783957011  0.027543335    -0.000510897  0.084567442 -0.000333750
     0.034331921  0.058029622 14.651319553    -0.000139326 -0.000239841  0.068254514

  length of vectors
    13.717714684 13.601314059 14.651474696     0.083852087  0.084569644  0.068255078


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.786E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.139E+01 0.673E+01 0.871E+00
   -.471E+02 0.198E+03 -.284E+03   0.490E+02 -.193E+03 0.285E+03   -.192E+01 -.501E+01 -.146E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.516E+01 -.841E+01 -.217E+01
   0.252E+03 -.155E+03 0.156E+03   -.257E+03 0.146E+03 -.159E+03   0.532E+01 0.826E+01 0.208E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.358E+01 0.525E+01 -.875E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.311E+01 0.750E+01 -.168E+01
   0.301E+03 -.955E+02 0.280E+03   -.304E+03 0.893E+02 -.278E+03   0.323E+01 0.619E+01 -.237E+01
   -.115E+03 -.113E+03 -.422E+03   0.116E+03 0.119E+03 0.423E+03   -.174E+01 -.611E+01 -.657E+00
   -.278E+03 0.159E+03 -.174E+03   0.281E+03 -.152E+03 0.173E+03   -.302E+01 -.755E+01 0.138E+01
   -.189E+03 -.117E+03 0.813E+02   0.189E+03 0.115E+03 -.805E+02   0.447E+00 0.169E+01 -.788E+00
   0.284E+03 -.426E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.229E-01 0.230E+00 -.426E+00
   -.611E+02 0.130E+03 0.664E+02   0.583E+02 -.132E+03 -.689E+02   0.279E+01 0.225E+01 0.244E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.387E+00 -.434E+00 0.711E+00
   0.703E+02 -.189E+03 -.151E+03   -.661E+02 0.193E+03 0.154E+03   -.426E+01 -.344E+01 -.312E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.120E+03 0.129E+03   -.884E+00 -.145E+01 0.112E+01
   -.520E+02 0.284E+03 0.185E+03   0.458E+02 -.282E+03 -.189E+03   0.622E+01 -.189E+01 0.349E+01
   -.510E+02 -.364E+03 0.392E+03   0.531E+02 0.360E+03 -.389E+03   -.214E+01 0.434E+01 -.396E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.210E+01 0.604E+00 -.765E+01
   0.377E+01 0.356E+03 0.247E+03   -.552E+01 -.347E+03 -.249E+03   0.175E+01 -.852E+01 0.136E+01
   0.381E+01 -.360E+03 -.267E+03   -.246E+01 0.353E+03 0.268E+03   -.134E+01 0.681E+01 -.450E+00
   0.205E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.268E+01 -.570E+00 0.761E+01
   0.719E+01 -.308E+03 -.987E+02   -.828E+00 0.305E+03 0.102E+03   -.635E+01 0.289E+01 -.343E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.993E+02   0.390E+01 -.270E+01 0.862E+01
   -.134E+02 -.104E+03 -.837E+02   0.136E+02 0.104E+03 0.840E+02   -.220E+00 -.510E+00 -.372E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.801E-02 0.162E+01 -.463E+01
   0.150E+03 0.394E+02 -.112E+03   -.154E+03 -.397E+02 0.110E+03   0.351E+01 0.351E+00 0.264E+01
   0.137E+03 0.490E+02 -.459E+02   -.139E+03 -.470E+02 0.420E+02   0.239E+01 -.198E+01 0.408E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.258E+01
   -.156E+02 -.161E+03 -.955E+01   0.169E+02 0.160E+03 0.130E+02   -.136E+01 0.135E+01 -.356E+01
   -.970E+02 0.730E+02 -.825E+02   0.965E+02 -.726E+02 0.822E+02   0.527E+00 -.409E+00 0.316E+00
   0.790E+02 0.151E+03 0.140E+03   -.805E+02 -.150E+03 -.144E+03   0.154E+01 -.507E+00 0.470E+01
   -.128E+03 -.389E+02 0.781E+02   0.130E+03 0.378E+02 -.742E+02   -.216E+01 0.117E+01 -.409E+01
   0.100E+02 0.131E+03 0.125E+03   -.103E+02 -.129E+03 -.129E+03   0.299E+00 -.168E+01 0.457E+01
   0.315E+01 0.922E+02 0.558E+02   -.314E+01 -.928E+02 -.562E+02   -.327E-01 0.589E+00 0.415E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.359E+01 -.337E+00 -.262E+01
   0.987E+02 -.770E+02 0.618E+02   -.980E+02 0.767E+02 -.615E+02   -.714E+00 0.276E+00 -.314E+00
   -.924E+02 0.203E+02 0.398E+02   0.906E+02 -.222E+02 -.367E+02   0.186E+01 0.200E+01 -.319E+01
   -.163E+03 0.159E+02 -.226E+03   0.167E+03 -.409E+02 0.240E+03   -.401E+01 0.252E+02 -.145E+02
   -.134E+03 0.234E+01 -.297E+03   0.134E+03 -.311E+02 0.312E+03   -.768E+00 0.288E+02 -.153E+02
   0.210E+03 -.131E+03 -.356E+03   -.203E+03 0.143E+03 0.383E+03   -.774E+01 -.114E+02 -.262E+02
   -.244E+03 -.234E+02 0.253E+03   0.265E+03 0.246E+02 -.261E+03   -.212E+02 -.113E+01 0.755E+01
   0.260E+03 -.445E+02 0.306E+03   -.269E+03 0.733E+02 -.316E+03   0.861E+01 -.289E+02 0.109E+02
   0.152E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.976E+01 0.102E+01
   0.453E+02 -.202E+03 -.264E+03   -.247E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.198E+02 0.208E+03   -.155E+03 0.443E+02 -.223E+03   0.269E+01 -.246E+02 0.157E+02
   0.126E+03 -.285E+01 0.298E+03   -.128E+03 0.318E+02 -.314E+03   0.109E+01 -.291E+02 0.162E+02
   -.143E+03 0.275E+02 -.599E+02   0.149E+03 -.571E+02 0.650E+02   -.574E+01 0.297E+02 -.510E+01
   -.218E+03 0.216E+02 0.184E+03   0.238E+03 -.184E+02 -.185E+03   -.199E+02 -.327E+01 0.101E+01
   0.231E+03 -.770E+02 -.149E+03   -.250E+03 0.762E+02 0.146E+03   0.190E+02 0.890E+00 0.323E+01
   -.149E+03 0.145E+03 0.270E+03   0.139E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.252E+02 -.210E+03   -.235E+03 -.261E+02 0.218E+03   0.212E+02 0.974E+00 -.792E+01
   -.313E+02 0.209E+03 0.252E+03   0.103E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.132E+03   0.271E+02 -.102E+02 -.366E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.802E+02   0.182E+03 0.308E+03 -.722E+02   0.749E+01 -.297E+02 -.795E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.769E+01 -.332E+02 -.583E+01
   0.402E+03 -.554E+02 -.322E+02   -.430E+03 0.414E+02 0.458E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.127E+02 -.120E+02
   -.813E+02 -.365E+03 0.237E+03   0.662E+02 0.392E+03 -.237E+03   0.151E+02 -.273E+02 0.514E-01
   0.388E+03 -.181E+03 0.245E+02   -.415E+03 0.181E+03 -.949E+01   0.271E+02 0.595E+00 -.151E+02
   -.179E+03 0.140E+03 -.244E+03   0.189E+03 -.148E+03 0.255E+03   -.996E+01 0.845E+01 -.111E+02
   0.409E+03 -.185E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.465E+01 -.840E+01
   -.643E+02 0.287E+03 0.314E+02   0.849E+02 -.292E+03 -.161E+02   -.207E+02 0.468E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.201E+03 0.334E+03 -.184E+03   0.119E+02 -.124E+02 0.118E+02
   -.347E+03 0.245E+03 -.888E+02   0.378E+03 -.243E+03 0.773E+02   -.314E+02 -.157E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.175E+03 0.252E+03 -.206E+03   0.682E+01 -.106E+02 0.141E+02
   0.659E+02 -.283E+03 -.572E+02   -.865E+02 0.287E+03 0.427E+02   0.207E+02 -.414E+01 0.146E+02
   -.410E+03 0.520E+02 0.117E+02   0.437E+03 -.377E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.209E+02   0.412E+03 -.205E+03 -.378E+02   -.271E+02 0.871E-01 0.170E+02
   0.183E+03 0.341E+03 -.472E+02   -.167E+03 -.369E+03 0.468E+02   -.162E+02 0.276E+02 0.372E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.774E+01 0.314E+02 0.592E+01
   0.161E+03 0.307E+03 -.520E+02   -.152E+03 -.340E+03 0.473E+02   -.852E+01 0.326E+02 0.462E+01
   0.697E+02 -.141E+03 -.331E+03   -.479E+02 0.148E+03 0.355E+03   -.219E+02 -.622E+01 -.239E+02
   0.514E+02 -.222E+03 -.365E+03   -.284E+02 0.233E+03 0.386E+03   -.231E+02 -.109E+02 -.210E+02
   0.844E+02 0.102E+03 -.335E+03   -.952E+02 -.802E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.199E+02 0.277E+03 0.360E+03   -.364E+01 -.293E+03 -.384E+03   0.235E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.878E+02 0.106E+03 0.292E+03   0.668E+02 -.112E+03 -.317E+03   0.211E+02 0.603E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.878E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.888E+02 -.346E+03   -.122E+02 0.205E+02 0.186E+02
   -.377E+01 -.293E+03 -.245E+03   0.263E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.508E+02 0.247E+03 0.348E+03   0.276E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.887E+02 0.400E+03   -.232E+03 0.859E+02 -.422E+03   0.119E+02 0.282E+01 0.218E+02
   -.658E+02 0.371E+02 -.492E+03   0.734E+02 -.352E+02 0.513E+03   -.758E+01 -.192E+01 -.207E+02
   0.209E+03 -.776E+02 0.345E+03   -.219E+03 0.757E+02 -.360E+03   0.104E+02 0.191E+01 0.151E+02
   0.188E+03 -.251E+02 0.280E+03   -.184E+03 0.456E+02 -.302E+03   -.380E+01 -.206E+02 0.225E+02
   -.184E+03 0.169E+02 -.300E+03   0.179E+03 -.366E+02 0.323E+03   0.449E+01 0.197E+02 -.228E+02
   -.235E+03 0.989E+02 -.377E+03   0.247E+03 -.962E+02 0.400E+03   -.120E+02 -.263E+01 -.224E+02
   0.135E+03 -.245E+03 -.979E+02   -.140E+03 0.258E+03 0.777E+02   0.439E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.210E+03   -.141E+03 0.303E+03 0.203E+03   0.560E+01 -.169E+02 0.750E+01
   0.147E+03 0.282E+03 -.706E+02   -.147E+03 -.298E+03 0.446E+02   0.569E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.600E+02   0.323E+03 0.232E+03 -.672E+02   -.176E+02 -.129E+00 0.719E+01
   0.171E+03 0.362E+03 0.159E+02   -.175E+03 -.388E+03 -.396E+02   0.434E+01 0.260E+02 0.237E+02
   0.978E+02 0.275E+03 -.506E+02   -.974E+02 -.298E+03 0.280E+02   -.458E+00 0.234E+02 0.226E+02
   -.379E+03 0.796E+02 -.102E+03   0.404E+03 -.878E+02 0.838E+02   -.255E+02 0.821E+01 0.183E+02
   -.427E+03 0.508E+02 0.123E+03   0.444E+03 -.549E+02 -.130E+03   -.174E+02 0.413E+01 0.677E+01
   0.812E+02 -.374E+03 -.140E+03   -.790E+02 0.398E+03 0.133E+03   -.225E+01 -.241E+02 0.787E+01
   0.405E+03 -.593E+02 -.108E+03   -.423E+03 0.635E+02 0.116E+03   0.182E+02 -.422E+01 -.724E+01
   0.217E+02 0.340E+03 0.189E+03   -.221E+02 -.357E+03 -.181E+03   0.401E+00 0.171E+02 -.764E+01
   0.543E+03 -.617E+01 -.397E+02   -.568E+03 0.853E+01 0.466E+02   0.256E+02 -.237E+01 -.696E+01
   0.377E+03 -.704E+02 0.727E+02   -.402E+03 0.777E+02 -.542E+02   0.251E+02 -.730E+01 -.186E+02
   -.136E+03 0.231E+03 0.660E+02   0.138E+03 -.243E+03 -.456E+02   -.288E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.599E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.292E+01   0.168E+03 0.397E+03 0.265E+02   -.425E+01 -.273E+02 -.237E+02
   -.857E+02 -.282E+03 -.206E+01   0.855E+02 0.306E+03 0.249E+02   0.238E+00 -.243E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.111E+00 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.943E+01 0.125E+00 -.514E+01   -.483E-12 0.284E-12 0.895E-12   0.917E+01 0.343E-01 0.548E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87463      5.85525      9.74909         0.012068      0.016625     -0.004141
      1.55231      5.21137     11.33483        -0.002959      0.011712     -0.004609
      8.40110      1.30978      6.44425         0.003327     -0.006872     -0.002364
     -1.48090     10.64309      8.25646         0.003051     -0.008964      0.004540
      5.40348      6.71401      3.31649         0.000803      0.002057      0.007917
     -3.00395      7.97542      8.14560         0.001303     -0.002605      0.008690
      3.74641      4.05203      3.36533        -0.012531      0.008860      0.007548
      3.17768      7.83595     11.28215        -0.008193     -0.011079     -0.019057
      9.91105      3.97031      6.58226        -0.001095     -0.001623      0.006587
     -3.63111     11.81836     13.14200        -0.007041     -0.005663      0.008421
     -1.51140      2.73665     13.06444        -0.010233     -0.001946     -0.001325
      5.39332      9.15984     13.17150        -0.002250     -0.000037     -0.015688
      8.45981      9.18800      1.63156         0.004782     -0.001495     -0.005993
      1.57323      2.77054      1.45090        -0.001479     -0.002566      0.000442
     10.59174      0.09773      1.55092         0.000532      0.008989     -0.005410
     -1.50781      5.24279      8.20041        -0.001760      0.008155     -0.002201
      3.12032      7.82556      8.21047         0.000283      0.005628      0.009532
      9.97112      3.92352      3.41872        -0.001331     -0.009710      0.002689
      5.29199      1.31867      3.41189        -0.000871      0.007749     -0.007517
      1.66473     10.61494     11.25277         0.011263      0.003098     -0.013669
     -3.02205      8.00145     11.29610        -0.009518     -0.000694     -0.009328
      8.41340      6.70082      6.51217         0.018984     -0.003741     -0.009907
      3.74532      4.08328      6.36909         0.014719      0.006573      0.004459
     -1.49316      2.67730      1.61123         0.009414     -0.015619     -0.011381
     -1.41507     10.69882     11.38314         0.014835      0.004983      0.002181
     -1.46201      5.26778     11.40674         0.006062     -0.018841      0.012728
      5.34073      1.30742      6.49189        -0.000389      0.002349      0.002669
      5.40046      9.13920      1.63294         0.002888     -0.000073     -0.008083
      5.38237      6.78129      6.37914         0.006921     -0.011954     -0.003442
     -3.68123     11.77204      1.54447        -0.002559      0.003448      0.014961
      1.51166      5.18455      8.20936        -0.005084     -0.000650      0.011642
      1.58087     10.65119      8.19901         0.006422     -0.003106     -0.004454
      8.37150      1.23459      3.31063        -0.006188     -0.006361      0.002925
      8.45784      9.23290     13.07817        -0.010137      0.000543      0.009427
      8.41592      6.65073      3.29110        -0.002081      0.001779      0.000609
     10.63596      0.14734     13.13814         0.009188      0.006962     -0.015834
      1.53934      2.76595     12.99249        -0.002011      0.014324     -0.001411
     11.76175      1.32228      1.92741         0.004327      0.016886      0.002979
     -1.87972      9.29538     11.69196        -0.009095     -0.009704      0.010663
      0.03234      5.44027     11.88354        -0.011252      0.001642     -0.006457
     -1.81474      6.91184      7.96973        -0.025243      0.024810      0.006916
      1.84270      6.65584      7.97765         0.025168      0.021728     -0.006302
      6.83366      1.56116      6.85763         0.019141      0.009425      0.000320
      4.92688     10.85483     13.16258        -0.002304     -0.004196      0.009101
      6.80059      9.47846      2.12594         0.007940     -0.004412      0.001625
     -4.77056     10.57301     12.73788         0.002875     -0.010000     -0.004109
      8.82363      2.63992      2.98773         0.012214      0.001768     -0.002032
      4.99734      5.31440      6.47009         0.010524      0.021463     -0.000026
      4.94646      2.97544      3.38038         0.032405     -0.059481      0.009302
      2.04035      8.96069     11.16345        -0.005154      0.004129      0.003307
      0.09041     10.37061      7.84227         0.016974      0.011662      0.014669
      8.72734      5.03590      6.75889         0.006590     -0.007403     -0.006080
      0.12999      2.42056     12.52759        -0.011402     -0.004325      0.001429
      2.03891      1.07430      1.48484         0.003473     -0.001571     -0.009100
      6.92826      6.44828      2.79795         0.004771      0.006013      0.005338
     11.34701      3.76012      2.36871        -0.019140      0.010691      0.016182
     -2.27305     11.74895     12.05531        -0.004512      0.001973      0.003345
     -2.07295      4.14773     12.23153         0.012483     -0.001586      0.003443
     11.14373      4.19785      7.55429        -0.018411     -0.001978     -0.015831
      4.32191      7.70014      6.96736        -0.023821      0.006591      0.020749
      4.84225      0.25118      7.50889        -0.014475      0.009361      0.009979
      4.31971      8.17155     12.32325         0.028416      0.014565      0.025408
      4.81263      8.00751      2.51977        -0.000801     -0.000790      0.006660
      4.25073      0.33057      2.45843        -0.007725     -0.002175     -0.011852
     -4.23893      7.74601      7.17082         0.003966     -0.011500      0.006734
      2.12271      3.86364     12.05175         0.007319     -0.025301      0.008010
      2.67446      3.78266      2.22388        -0.000905     -0.002320      0.009055
      2.70102     11.57369     12.23162         0.000174     -0.006569      0.010121
      9.01609      7.78549      2.47710        -0.009247      0.008560     -0.009297
      2.07984     11.68149      7.16035        -0.019628      0.007354      0.008282
      2.55704      4.26114      7.62341        -0.001752      0.003190      0.009049
     -4.37872      8.11933     12.36977         0.003005      0.009000      0.000041
      9.25460      0.18679      2.66102        -0.008765      0.013070      0.009472
     -0.05381      2.83334      2.07204         0.005223     -0.003493     -0.002230
      0.02857     10.89653     11.78222        -0.006215     -0.001543      0.008769
     -2.16156      6.55808     11.74216        -0.011190      0.031487      0.000598
      0.14175      4.86166      7.68031        -0.017704     -0.006668     -0.005823
      2.37584      9.39815      7.99051        -0.008428      0.005291      0.007686
      4.56271      2.56110      6.72728         0.015017     -0.032810     -0.002090
      7.02865      9.08826     12.57947         0.008389      0.002758      0.001379
      4.47781     10.31675      1.82458        -0.001544     -0.005468      0.000926
      2.45503      1.57925     12.83106         0.007167     -0.000728      0.001148
      9.14622      5.37907      2.94815        -0.000059     -0.006884     -0.003212
      6.73604      7.05387      6.98001        -0.013243     -0.006438      0.001219
      6.93605      0.99720      2.90524        -0.007630      0.003410      0.003971
     -2.36859      9.46644      7.74223        -0.010535     -0.015605      0.016532
      2.44508      6.44489     11.74645         0.003003     -0.001373     -0.002143
      4.45834      5.49869      3.02720        -0.013101     -0.008583      0.008794
     11.23477      1.46028     12.65024        -0.000664     -0.004121      0.017840
     -4.30241     10.47193      2.04232         0.008040      0.006087     -0.012234
      9.28477      2.47678      6.98367        -0.000151      0.012484     -0.008375
     -1.59600      2.95054      0.11063         0.000778     -0.007743      0.001414
     -1.53572     10.96524      9.84173        -0.008500      0.001595     -0.042462
     -1.45379      4.92162      9.94576         0.001137      0.002792     -0.009629
      3.80725      7.59219      9.78626         0.007464     -0.001615     -0.007872
      5.24160      0.73462      5.09882        -0.008093      0.006493     -0.026775
      5.41155      8.62725      0.21001        -0.000285     -0.003172      0.000497
     -3.11405     11.57974      0.12964        -0.000990     -0.007671      0.008871
     10.37737      3.83703      5.05112        -0.003389     -0.000717     -0.002192
      5.44435      7.18559      4.86627         0.001758     -0.009083     -0.029202
     -3.47356      8.10311      9.67491         0.010415      0.000062     -0.000239
      1.51312      4.90286      9.74982         0.005891     -0.003053     -0.004607
      3.05972      4.13089      4.81697        -0.004213      0.006411     -0.036708
     10.07665      0.31764     14.55819         0.002429      0.000174     -0.001560
      8.52464      8.98767     14.58378         0.002950      0.008443      0.000817
      8.48319      0.99771      4.85779         0.002763      0.007266      0.005331
      1.68764     11.24478      9.58225        -0.009468     -0.010940     -0.004513
      1.53444      3.30781     14.40404         0.002473     -0.006337      0.014100
      8.39511      6.98930      4.75437        -0.006760     -0.001510     -0.011275
 -----------------------------------------------------------------------------------
    total drift:                               -0.251644      0.159175      0.338804


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97211545 eV

  energy  without entropy=    -1008.97211545  energy(sigma->0) =    -1008.97211545
 
 d Force = 0.2047209E-02[ 0.421E-03, 0.367E-02]  d Energy = 0.8217001E-03 0.123E-02
 d Force =-0.7788148E+01[-0.780E+01,-0.778E+01]  d Ewald  =-0.7780820E+01-0.733E-02


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


    POTLOK:  cpu time      2.2861: real time      2.2915


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


 stress matrix after NEB project (eV)
     -0.30531     -0.07327     -0.04784
     -0.07564     -0.47950     -0.02475
     -0.04773     -0.02246     -0.42139
  FORCES: max atom, RMS     0.068371    0.018414
  FORCE total and by dimension    0.192244    0.059481
  Stress total and by dimension    0.719354    0.479498


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


    WAVPRE:  cpu time      0.0211: real time      0.0213
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45304.18 KBytes
  max/ min on nodes  :       1551.16        991.73

    ORTHCH:  cpu time      0.1664: real time      0.1668
    POTLOK:  cpu time      2.3293: real time      2.3348
    EDDIAG:  cpu time      0.5412: real time      0.5425
     LOOP+:  cpu time     79.3357: real time     79.5979


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    TRIAL :  cpu time      3.0235: real time      3.0307
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0311: real time      3.0383

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.2756086E-04  (-0.8707466E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3414094 magnetization       0.0574687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18613553
  Ewald energy   TEWEN  =     -3616.70539016
  -Hartree energ DENC   =    -65835.96192270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32142703
  PAW double counting   =     84553.51501102   -91987.90552487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.69872225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97214480 eV

  energy without entropy =    -1008.97214480  energy(sigma->0) =    -1008.97214480


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




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


    TRIAL :  cpu time      2.6667: real time      2.6730
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6678: real time      2.6744

 eigenvalue-minimisations  :  2740
 total energy-change (2. order) :-0.1986613E-04  (-0.1986464E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3414094 magnetization       0.0574687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18613553
  Ewald energy   TEWEN  =     -3616.70539016
  -Hartree energ DENC   =    -65835.96192270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32142703
  PAW double counting   =     84553.51501102   -91987.90552487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.69874211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216466 eV

  energy without entropy =    -1008.97216466  energy(sigma->0) =    -1008.97216466


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




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


    TRIAL :  cpu time      2.1435: real time      2.1486
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1444: real time      2.1497

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) :-0.1936482E-05  (-0.1937442E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3414094 magnetization       0.0574687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18613553
  Ewald energy   TEWEN  =     -3616.70539016
  -Hartree energ DENC   =    -65835.96192270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32142703
  PAW double counting   =     84553.51501102   -91987.90552487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.69874405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216660 eV

  energy without entropy =    -1008.97216660  energy(sigma->0) =    -1008.97216660


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




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


    TRIAL :  cpu time      1.8561: real time      1.8605
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8570: real time      1.8619

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) :-0.2872112E-06  (-0.2866719E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3414094 magnetization       0.0574687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18613553
  Ewald energy   TEWEN  =     -3616.70539016
  -Hartree energ DENC   =    -65835.96192270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32142703
  PAW double counting   =     84553.51501102   -91987.90552487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.69874434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216689 eV

  energy without entropy =    -1008.97216689  energy(sigma->0) =    -1008.97216689


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7275: real time      1.7316
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      1.8826: real time      1.8875

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.1081498E-06  (-0.1085859E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3364416 magnetization       0.0572382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18613553
  Ewald energy   TEWEN  =     -3616.70539016
  -Hartree energ DENC   =    -65835.96192270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32142703
  PAW double counting   =     84553.51501102   -91987.90552487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.69874444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216699 eV

  energy without entropy =    -1008.97216699  energy(sigma->0) =    -1008.97216699


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4871: real time      0.4882
    SETDIJ:  cpu time      1.7472: real time      1.7513
    TRIAL :  cpu time      1.9324: real time      1.9372
    CORREC:  cpu time      3.1753: real time      3.1831
    CHARGE:  cpu time      0.1559: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.4989: real time      7.5173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2368414E-04  (-0.1400073E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3363229 magnetization       0.0572262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18613553
  Ewald energy   TEWEN  =     -3616.70539016
  -Hartree energ DENC   =    -65835.69383941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30856982
  PAW double counting   =     84554.91393598   -91989.19311309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.06528358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97214331 eV

  energy without entropy =    -1008.97214331  energy(sigma->0) =    -1008.97214331


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5118: real time      0.5130
    SETDIJ:  cpu time      1.8339: real time      1.8382
    TRIAL :  cpu time      1.8780: real time      1.8827
    CORREC:  cpu time      2.7827: real time      2.7892
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.1624: real time      7.1801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2460336E-05  ( 0.6562723E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3375014 magnetization       0.0572051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18613553
  Ewald energy   TEWEN  =     -3616.70539016
  -Hartree energ DENC   =    -65835.65206514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30727662
  PAW double counting   =     84554.80640055   -91989.06179707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.12954770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97214577 eV

  energy without entropy =    -1008.97214577  energy(sigma->0) =    -1008.97214577


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5071: real time      0.5083
    SETDIJ:  cpu time      1.8174: real time      1.8217
    TRIAL :  cpu time      1.9761: real time      1.9810
    CORREC:  cpu time      3.2488: real time      3.2568
    EDDIAG:  cpu time      0.4990: real time      0.5002
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      8.2047: real time      8.2250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7265233E-05  (-0.8683635E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3376486 magnetization       0.0572194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18613553
  Ewald energy   TEWEN  =     -3616.70539016
  -Hartree energ DENC   =    -65835.77000707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31400319
  PAW double counting   =     84554.55717988   -91988.85176926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.97914676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97215303 eV

  energy without entropy =    -1008.97215303  energy(sigma->0) =    -1008.97215303


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


  average scaling for gradient   0.8293


 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 -86.1214       2 -53.9169       3 -54.1896       4 -54.2206       5 -53.7739
       6 -51.7274       7 -51.9349       8 -52.4373       9 -51.6665      10-106.0026
      11-105.8991      12-105.5108      13-105.8911      14-105.4038      15-106.0243
      16-104.7418      17-106.0157      18-105.3487      19-105.6715      20-105.8141
      21-105.3346      22-104.7905      23-105.6265      24 -84.9004      25 -85.5238
      26 -85.1873      27 -86.0300      28 -85.4207      29 -85.2356      30 -85.0316
      31 -85.2615      32 -86.1310      33 -85.5085      34 -84.9048      35 -85.2038
      36 -85.0707      37 -85.4172      38-125.2982      39-125.5233      40-126.2064
      41-123.5354      42-125.4836      43-126.8078      44-125.2920      45-125.5750
      46-125.3011      47-125.4969      48-125.3870      49-123.9455      50-124.3050
      51-126.8651      52-123.4761      53-125.5619      54-125.2534      55-126.2214
      56-125.0587      57-125.5791      58-125.3375      59-123.4216      60-125.4867
      61-126.7370      62-124.1516      63-126.2376      64-125.3404      65-123.4546
      66-126.2688      67-123.8143      68-125.4170      69-125.3612      70-126.7827
      71-125.3943      72-125.0530      73-125.6021      74-125.0502      75-125.5755
      76-125.3139      77-125.0495      78-126.0717      79-125.8728      80-125.0798
      81-125.6651      82-125.6558      83-125.3095      84-125.0624      85-125.5179
      86-125.0987      87-125.2934      88-125.0750      89-125.2907      90-125.2795
      91-125.0713      92-125.2929      93-126.6217      94-125.1595      95-124.8769
      96-125.8900      97-125.4662      98-125.3283      99-123.6733     100-126.1885
     101-123.6791     102-126.3150     103-123.7554     104-125.3515     105-125.3033
     106-126.5993     107-125.9617     108-125.4167     109-125.1619
 
 
 
 E-fermi :   1.7341     XC(G=0):  -6.4998     alpha+bet : -5.9175

 Fermi energy:         1.7341476466

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1675      1.00000
      2    -140.1357      1.00000
      3    -139.8632      1.00000
      4    -139.7186      1.00000
      5    -138.3738      1.00000
      6    -137.8700      1.00000
      7    -137.6615      1.00000
      8    -137.6027      1.00000
      9    -113.5152      1.00000
     10    -106.8490      1.00000
     11    -106.8423      1.00000
     12    -106.8267      1.00000
     13    -106.7221      1.00000
     14    -106.7155      1.00000
     15    -106.6380      1.00000
     16    -106.4950      1.00000
     17    -106.4507      1.00000
     18    -106.3346      1.00000
     19    -106.2264      1.00000
     20    -106.1726      1.00000
     21    -106.1573      1.00000
     22    -105.6138      1.00000
     23    -105.5647      1.00000
     24     -94.4199      1.00000
     25     -94.3997      1.00000
     26     -94.3855      1.00000
     27     -94.3719      1.00000
     28     -94.3371      1.00000
     29     -94.3040      1.00000
     30     -94.1048      1.00000
     31     -94.0933      1.00000
     32     -94.0475      1.00000
     33     -93.9569      1.00000
     34     -93.9465      1.00000
     35     -93.9018      1.00000
     36     -92.6138      1.00000
     37     -92.5893      1.00000
     38     -92.5665      1.00000
     39     -92.1199      1.00000
     40     -92.0736      1.00000
     41     -92.0616      1.00000
     42     -91.9223      1.00000
     43     -91.8603      1.00000
     44     -91.8598      1.00000
     45     -91.8494      1.00000
     46     -91.7995      1.00000
     47     -91.7892      1.00000
     48     -69.4845      1.00000
     49     -69.4240      1.00000
     50     -69.3544      1.00000
     51     -66.5896      1.00000
     52     -66.5895      1.00000
     53     -66.5764      1.00000
     54     -66.5716      1.00000
     55     -66.5677      1.00000
     56     -66.5652      1.00000
     57     -66.5537      1.00000
     58     -66.5505      1.00000
     59     -66.5481      1.00000
     60     -66.4624      1.00000
     61     -66.4591      1.00000
     62     -66.4562      1.00000
     63     -66.4467      1.00000
     64     -66.4355      1.00000
     65     -66.4265      1.00000
     66     -66.3934      1.00000
     67     -66.3662      1.00000
     68     -66.3403      1.00000
     69     -66.2498      1.00000
     70     -66.2266      1.00000
     71     -66.2038      1.00000
     72     -66.1941      1.00000
     73     -66.1917      1.00000
     74     -66.1419      1.00000
     75     -66.0896      1.00000
     76     -66.0702      1.00000
     77     -66.0301      1.00000
     78     -65.9828      1.00000
     79     -65.9655      1.00000
     80     -65.9293      1.00000
     81     -65.9181      1.00000
     82     -65.9134      1.00000
     83     -65.9067      1.00000
     84     -65.8919      1.00000
     85     -65.8671      1.00000
     86     -65.8527      1.00000
     87     -65.3846      1.00000
     88     -65.3412      1.00000
     89     -65.3335      1.00000
     90     -65.3006      1.00000
     91     -65.2937      1.00000
     92     -65.2517      1.00000
     93     -25.6554      1.00000
     94     -25.3364      1.00000
     95     -24.9594      1.00000
     96     -24.9516      1.00000
     97     -24.9281      1.00000
     98     -24.8660      1.00000
     99     -24.6676      1.00000
    100     -24.6386      1.00000
    101     -24.5203      1.00000
    102     -24.4940      1.00000
    103     -24.3315      1.00000
    104     -24.3007      1.00000
    105     -24.1812      1.00000
    106     -24.1583      1.00000
    107     -23.8952      1.00000
    108     -23.3340      1.00000
    109     -23.2873      1.00000
    110     -23.1574      1.00000
    111     -23.1176      1.00000
    112     -22.9393      1.00000
    113     -22.8675      1.00000
    114     -22.8315      1.00000
    115     -22.7128      1.00000
    116     -22.6040      1.00000
    117     -22.5713      1.00000
    118     -22.5451      1.00000
    119     -22.4755      1.00000
    120     -22.4344      1.00000
    121     -22.3764      1.00000
    122     -22.3324      1.00000
    123     -22.2852      1.00000
    124     -22.2461      1.00000
    125     -22.2369      1.00000
    126     -22.2262      1.00000
    127     -22.1949      1.00000
    128     -22.1683      1.00000
    129     -22.1371      1.00000
    130     -22.1075      1.00000
    131     -22.0143      1.00000
    132     -21.9894      1.00000
    133     -21.9720      1.00000
    134     -21.9664      1.00000
    135     -21.9588      1.00000
    136     -21.9563      1.00000
    137     -21.9419      1.00000
    138     -21.9353      1.00000
    139     -21.9062      1.00000
    140     -21.9023      1.00000
    141     -21.8710      1.00000
    142     -21.8570      1.00000
    143     -21.8382      1.00000
    144     -21.7992      1.00000
    145     -21.7938      1.00000
    146     -21.7648      1.00000
    147     -21.7419      1.00000
    148     -21.7359      1.00000
    149     -21.7129      1.00000
    150     -21.6877      1.00000
    151     -21.6651      1.00000
    152     -21.6379      1.00000
    153     -21.3181      1.00000
    154     -20.7368      1.00000
    155     -20.6746      1.00000
    156     -20.5358      1.00000
    157     -20.4256      1.00000
    158     -20.3803      1.00000
    159     -20.0353      1.00000
    160     -19.9658      1.00000
    161     -19.7987      1.00000
    162     -19.7432      1.00000
    163     -19.6942      1.00000
    164     -19.5272      1.00000
    165     -14.0817      1.00000
    166     -13.2740      1.00000
    167     -13.2269      1.00000
    168     -13.1331      1.00000
    169     -12.9958      1.00000
    170     -12.5821      1.00000
    171     -12.1716      1.00000
    172     -12.1153      1.00000
    173     -12.0662      1.00000
    174     -12.0114      1.00000
    175     -11.7949      1.00000
    176     -11.7893      1.00000
    177     -11.7529      1.00000
    178     -11.5003      1.00000
    179     -11.3861      1.00000
    180     -10.8034      1.00000
    181     -10.7905      1.00000
    182     -10.7707      1.00000
    183     -10.6859      1.00000
    184     -10.4599      1.00000
    185     -10.2855      1.00000
    186     -10.2385      1.00000
    187     -10.1945      1.00000
    188     -10.1359      1.00000
    189     -10.0145      1.00000
    190      -9.9816      1.00000
    191      -9.9318      1.00000
    192      -9.8561      1.00000
    193      -9.7573      1.00000
    194      -9.7328      1.00000
    195      -9.6965      1.00000
    196      -9.5481      1.00000
    197      -9.5195      1.00000
    198      -9.4973      1.00000
    199      -9.3936      1.00000
    200      -9.3394      1.00000
    201      -9.2937      1.00000
    202      -9.2459      1.00000
    203      -9.1503      1.00000
    204      -9.1350      1.00000
    205      -9.0728      1.00000
    206      -9.0200      1.00000
    207      -8.9839      1.00000
    208      -8.9107      1.00000
    209      -8.8934      1.00000
    210      -8.8658      1.00000
    211      -8.8415      1.00000
    212      -8.8289      1.00000
    213      -8.8056      1.00000
    214      -8.7739      1.00000
    215      -8.7128      1.00000
    216      -8.6401      1.00000
    217      -8.5713      1.00000
    218      -8.5313      1.00000
    219      -8.4964      1.00000
    220      -8.4465      1.00000
    221      -8.4252      1.00000
    222      -8.4031      1.00000
    223      -8.2729      1.00000
    224      -8.2195      1.00000
    225      -7.9736      1.00000
    226      -7.9337      1.00000
    227      -7.6166      1.00000
    228      -7.5940      1.00000
    229      -7.3982      1.00000
    230      -7.3715      1.00000
    231      -7.3503      1.00000
    232      -7.3109      1.00000
    233      -7.1609      1.00000
    234      -7.1310      1.00000
    235      -7.0910      1.00000
    236      -7.0312      1.00000
    237      -6.9987      1.00000
    238      -6.9482      1.00000
    239      -6.8322      1.00000
    240      -6.7937      1.00000
    241      -6.7473      1.00000
    242      -6.7059      1.00000
    243      -6.6412      1.00000
    244      -6.6384      1.00000
    245      -6.6080      1.00000
    246      -6.5609      1.00000
    247      -6.5461      1.00000
    248      -6.5151      1.00000
    249      -6.5144      1.00000
    250      -6.4781      1.00000
    251      -6.4753      1.00000
    252      -6.4460      1.00000
    253      -6.4068      1.00000
    254      -6.3855      1.00000
    255      -6.3681      1.00000
    256      -6.3610      1.00000
    257      -6.3407      1.00000
    258      -6.3003      1.00000
    259      -6.2831      1.00000
    260      -6.2649      1.00000
    261      -6.2392      1.00000
    262      -6.1525      1.00000
    263      -6.1230      1.00000
    264      -6.0878      1.00000
    265      -6.0807      1.00000
    266      -5.9548      1.00000
    267      -5.9238      1.00000
    268      -5.8727      1.00000
    269      -5.8517      1.00000
    270      -5.8403      1.00000
    271      -5.8305      1.00000
    272      -5.8109      1.00000
    273      -5.7939      1.00000
    274      -5.7759      1.00000
    275      -5.7355      1.00000
    276      -5.7067      1.00000
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    520       9.4673      0.00000
 Fermi energy:         1.7341476466

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1675      1.00000
      2    -140.1357      1.00000
      3    -139.8630      1.00000
      4    -139.7186      1.00000
      5    -138.3737      1.00000
      6    -137.8700      1.00000
      7    -137.6615      1.00000
      8    -137.6027      1.00000
      9    -113.3745      1.00000
     10    -106.8490      1.00000
     11    -106.8420      1.00000
     12    -106.8267      1.00000
     13    -106.7221      1.00000
     14    -106.7155      1.00000
     15    -106.6380      1.00000
     16    -106.4950      1.00000
     17    -106.4507      1.00000
     18    -106.3345      1.00000
     19    -106.2264      1.00000
     20    -106.1726      1.00000
     21    -106.1573      1.00000
     22    -105.6138      1.00000
     23    -105.5646      1.00000
     24     -94.4199      1.00000
     25     -94.3997      1.00000
     26     -94.3854      1.00000
     27     -94.3719      1.00000
     28     -94.3371      1.00000
     29     -94.3040      1.00000
     30     -94.1048      1.00000
     31     -94.0934      1.00000
     32     -94.0475      1.00000
     33     -93.9569      1.00000
     34     -93.9464      1.00000
     35     -93.9018      1.00000
     36     -92.6133      1.00000
     37     -92.5892      1.00000
     38     -92.5663      1.00000
     39     -92.1199      1.00000
     40     -92.0736      1.00000
     41     -92.0616      1.00000
     42     -91.9223      1.00000
     43     -91.8603      1.00000
     44     -91.8598      1.00000
     45     -91.8494      1.00000
     46     -91.7995      1.00000
     47     -91.7892      1.00000
     48     -69.3087      1.00000
     49     -69.2752      1.00000
     50     -69.2230      1.00000
     51     -66.5895      1.00000
     52     -66.5891      1.00000
     53     -66.5764      1.00000
     54     -66.5712      1.00000
     55     -66.5677      1.00000
     56     -66.5652      1.00000
     57     -66.5536      1.00000
     58     -66.5496      1.00000
     59     -66.5481      1.00000
     60     -66.4624      1.00000
     61     -66.4591      1.00000
     62     -66.4562      1.00000
     63     -66.4467      1.00000
     64     -66.4355      1.00000
     65     -66.4265      1.00000
     66     -66.3932      1.00000
     67     -66.3661      1.00000
     68     -66.3402      1.00000
     69     -66.2498      1.00000
     70     -66.2266      1.00000
     71     -66.2038      1.00000
     72     -66.1941      1.00000
     73     -66.1917      1.00000
     74     -66.1419      1.00000
     75     -66.0896      1.00000
     76     -66.0701      1.00000
     77     -66.0301      1.00000
     78     -65.9828      1.00000
     79     -65.9655      1.00000
     80     -65.9293      1.00000
     81     -65.9181      1.00000
     82     -65.9134      1.00000
     83     -65.9067      1.00000
     84     -65.8919      1.00000
     85     -65.8671      1.00000
     86     -65.8527      1.00000
     87     -65.3846      1.00000
     88     -65.3412      1.00000
     89     -65.3335      1.00000
     90     -65.3006      1.00000
     91     -65.2937      1.00000
     92     -65.2516      1.00000
     93     -25.6551      1.00000
     94     -25.3361      1.00000
     95     -24.9590      1.00000
     96     -24.9509      1.00000
     97     -24.9278      1.00000
     98     -24.8659      1.00000
     99     -24.6654      1.00000
    100     -24.6369      1.00000
    101     -24.5191      1.00000
    102     -24.4922      1.00000
    103     -24.3314      1.00000
    104     -24.3007      1.00000
    105     -24.1811      1.00000
    106     -24.1583      1.00000
    107     -23.8951      1.00000
    108     -23.3334      1.00000
    109     -23.2872      1.00000
    110     -23.1552      1.00000
    111     -23.1166      1.00000
    112     -22.9385      1.00000
    113     -22.8674      1.00000
    114     -22.8313      1.00000
    115     -22.7117      1.00000
    116     -22.6022      1.00000
    117     -22.5695      1.00000
    118     -22.5443      1.00000
    119     -22.4732      1.00000
    120     -22.4323      1.00000
    121     -22.3761      1.00000
    122     -22.3324      1.00000
    123     -22.2729      1.00000
    124     -22.2441      1.00000
    125     -22.2351      1.00000
    126     -22.2254      1.00000
    127     -22.1948      1.00000
    128     -22.1681      1.00000
    129     -22.1369      1.00000
    130     -22.1007      1.00000
    131     -22.0132      1.00000
    132     -21.9889      1.00000
    133     -21.9713      1.00000
    134     -21.9653      1.00000
    135     -21.9585      1.00000
    136     -21.9519      1.00000
    137     -21.9411      1.00000
    138     -21.9351      1.00000
    139     -21.9042      1.00000
    140     -21.9018      1.00000
    141     -21.8707      1.00000
    142     -21.8566      1.00000
    143     -21.8381      1.00000
    144     -21.7990      1.00000
    145     -21.7920      1.00000
    146     -21.7620      1.00000
    147     -21.7417      1.00000
    148     -21.7359      1.00000
    149     -21.7127      1.00000
    150     -21.6877      1.00000
    151     -21.6651      1.00000
    152     -21.6379      1.00000
    153     -21.2617      1.00000
    154     -20.7366      1.00000
    155     -20.6379      1.00000
    156     -20.5357      1.00000
    157     -20.4255      1.00000
    158     -20.3761      1.00000
    159     -20.0352      1.00000
    160     -19.9654      1.00000
    161     -19.7986      1.00000
    162     -19.7431      1.00000
    163     -19.6941      1.00000
    164     -19.5270      1.00000
    165     -14.0812      1.00000
    166     -13.2724      1.00000
    167     -13.2266      1.00000
    168     -13.1322      1.00000
    169     -12.9951      1.00000
    170     -12.5814      1.00000
    171     -12.1705      1.00000
    172     -12.1150      1.00000
    173     -12.0657      1.00000
    174     -12.0098      1.00000
    175     -11.7947      1.00000
    176     -11.7888      1.00000
    177     -11.7525      1.00000
    178     -11.5002      1.00000
    179     -11.3859      1.00000
    180     -10.8025      1.00000
    181     -10.7885      1.00000
    182     -10.7702      1.00000
    183     -10.6853      1.00000
    184     -10.4581      1.00000
    185     -10.2836      1.00000
    186     -10.2370      1.00000
    187     -10.1933      1.00000
    188     -10.1352      1.00000
    189     -10.0137      1.00000
    190      -9.9808      1.00000
    191      -9.9296      1.00000
    192      -9.8549      1.00000
    193      -9.7567      1.00000
    194      -9.7320      1.00000
    195      -9.6949      1.00000
    196      -9.5474      1.00000
    197      -9.5184      1.00000
    198      -9.4967      1.00000
    199      -9.3927      1.00000
    200      -9.3391      1.00000
    201      -9.2927      1.00000
    202      -9.2444      1.00000
    203      -9.1485      1.00000
    204      -9.1344      1.00000
    205      -9.0719      1.00000
    206      -9.0188      1.00000
    207      -8.9834      1.00000
    208      -8.9096      1.00000
    209      -8.8929      1.00000
    210      -8.8653      1.00000
    211      -8.8393      1.00000
    212      -8.8285      1.00000
    213      -8.8054      1.00000
    214      -8.7737      1.00000
    215      -8.7125      1.00000
    216      -8.6396      1.00000
    217      -8.5708      1.00000
    218      -8.5302      1.00000
    219      -8.4952      1.00000
    220      -8.4455      1.00000
    221      -8.4249      1.00000
    222      -8.4017      1.00000
    223      -8.2717      1.00000
    224      -8.2191      1.00000
    225      -7.9521      1.00000
    226      -7.9311      1.00000
    227      -7.6086      1.00000
    228      -7.5931      1.00000
    229      -7.3964      1.00000
    230      -7.3669      1.00000
    231      -7.3480      1.00000
    232      -7.3090      1.00000
    233      -7.1560      1.00000
    234      -7.1281      1.00000
    235      -7.0832      1.00000
    236      -7.0295      1.00000
    237      -6.9952      1.00000
    238      -6.9466      1.00000
    239      -6.8318      1.00000
    240      -6.7931      1.00000
    241      -6.7313      1.00000
    242      -6.6997      1.00000
    243      -6.6389      1.00000
    244      -6.6292      1.00000
    245      -6.6052      1.00000
    246      -6.5583      1.00000
    247      -6.5429      1.00000
    248      -6.5147      1.00000
    249      -6.5121      1.00000
    250      -6.4775      1.00000
    251      -6.4741      1.00000
    252      -6.4456      1.00000
    253      -6.4052      1.00000
    254      -6.3837      1.00000
    255      -6.3672      1.00000
    256      -6.3594      1.00000
    257      -6.3403      1.00000
    258      -6.2997      1.00000
    259      -6.2827      1.00000
    260      -6.2615      1.00000
    261      -6.2378      1.00000
    262      -6.1514      1.00000
    263      -6.1223      1.00000
    264      -6.0853      1.00000
    265      -6.0780      1.00000
    266      -5.9533      1.00000
    267      -5.9232      1.00000
    268      -5.8717      1.00000
    269      -5.8513      1.00000
    270      -5.8398      1.00000
    271      -5.8301      1.00000
    272      -5.8102      1.00000
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    276      -5.7047      1.00000
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    290      -5.2884      1.00000
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    300      -5.0925      1.00000
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    340      -3.9869      1.00000
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    344      -3.8934      1.00000
    345      -3.8662      1.00000
    346      -3.8501      1.00000
    347      -3.8304      1.00000
    348      -3.8222      1.00000
    349      -3.7961      1.00000
    350      -3.7921      1.00000
    351      -3.7725      1.00000
    352      -3.7316      1.00000
    353      -3.6894      1.00000
    354      -3.6441      1.00000
    355      -3.6100      1.00000
    356      -3.5949      1.00000
    357      -3.5511      1.00000
    358      -3.5276      1.00000
    359      -3.5007      1.00000
    360      -3.4903      1.00000
    361      -3.4402      1.00000
    362      -3.4296      1.00000
    363      -3.3870      1.00000
    364      -3.3604      1.00000
    365      -3.3388      1.00000
    366      -3.3179      1.00000
    367      -3.2964      1.00000
    368      -3.2458      1.00000
    369      -3.2257      1.00000
    370      -3.1737      1.00000
    371      -3.0243      1.00000
    372      -2.9166      1.00000
    373      -2.8674      1.00000
    374      -2.7587      1.00000
    375      -2.6474      1.00000
    376      -2.6054      1.00000
    377      -2.5913      1.00000
    378      -2.5090      1.00000
    379      -2.1946      1.00000
    380      -2.1118      1.00000
    381       0.1040      1.00000
    382       0.1511      1.00000
    383       0.1639      1.00000
    384       0.2263      1.00000
    385       0.4243      1.00000
    386       2.5670      0.00000
    387       3.4467      0.00000
    388       4.0761      0.00000
    389       4.1631      0.00000
    390       4.5673      0.00000
    391       4.6626      0.00000
    392       4.7263      0.00000
    393       4.7747      0.00000
    394       4.9038      0.00000
    395       5.1158      0.00000
    396       5.1909      0.00000
    397       5.2775      0.00000
    398       5.3015      0.00000
    399       5.3660      0.00000
    400       5.3936      0.00000
    401       5.4990      0.00000
    402       5.5054      0.00000
    403       5.5879      0.00000
    404       5.6024      0.00000
    405       5.6534      0.00000
    406       5.7445      0.00000
    407       5.9379      0.00000
    408       6.0341      0.00000
    409       6.0959      0.00000
    410       6.1533      0.00000
    411       6.1937      0.00000
    412       6.2574      0.00000
    413       6.2922      0.00000
    414       6.3124      0.00000
    415       6.3706      0.00000
    416       6.4182      0.00000
    417       6.4945      0.00000
    418       6.5020      0.00000
    419       6.5339      0.00000
    420       6.5713      0.00000
    421       6.6038      0.00000
    422       6.6431      0.00000
    423       6.6887      0.00000
    424       6.7369      0.00000
    425       6.7605      0.00000
    426       6.8070      0.00000
    427       6.8119      0.00000
    428       6.8344      0.00000
    429       6.8630      0.00000
    430       6.8936      0.00000
    431       6.9127      0.00000
    432       6.9205      0.00000
    433       6.9419      0.00000
    434       6.9518      0.00000
    435       6.9971      0.00000
    436       7.0119      0.00000
    437       7.0434      0.00000
    438       7.0618      0.00000
    439       7.0979      0.00000
    440       7.1225      0.00000
    441       7.1396      0.00000
    442       7.1835      0.00000
    443       7.1931      0.00000
    444       7.2236      0.00000
    445       7.2712      0.00000
    446       7.3112      0.00000
    447       7.3163      0.00000
    448       7.3388      0.00000
    449       7.3651      0.00000
    450       7.4160      0.00000
    451       7.4364      0.00000
    452       7.4525      0.00000
    453       7.4906      0.00000
    454       7.5158      0.00000
    455       7.5410      0.00000
    456       7.5699      0.00000
    457       7.5973      0.00000
    458       7.6386      0.00000
    459       7.6441      0.00000
    460       7.6599      0.00000
    461       7.6873      0.00000
    462       7.7331      0.00000
    463       7.7576      0.00000
    464       7.7656      0.00000
    465       7.7979      0.00000
    466       7.8184      0.00000
    467       7.8490      0.00000
    468       7.8625      0.00000
    469       7.8787      0.00000
    470       7.9494      0.00000
    471       7.9579      0.00000
    472       7.9849      0.00000
    473       8.0346      0.00000
    474       8.0421      0.00000
    475       8.0843      0.00000
    476       8.1107      0.00000
    477       8.1178      0.00000
    478       8.1613      0.00000
    479       8.1751      0.00000
    480       8.2487      0.00000
    481       8.2650      0.00000
    482       8.2787      0.00000
    483       8.2794      0.00000
    484       8.3119      0.00000
    485       8.3617      0.00000
    486       8.3864      0.00000
    487       8.4445      0.00000
    488       8.4584      0.00000
    489       8.4798      0.00000
    490       8.5323      0.00000
    491       8.5852      0.00000
    492       8.6061      0.00000
    493       8.6156      0.00000
    494       8.6573      0.00000
    495       8.6957      0.00000
    496       8.7485      0.00000
    497       8.7576      0.00000
    498       8.7763      0.00000
    499       8.7974      0.00000
    500       8.8345      0.00000
    501       8.8448      0.00000
    502       8.8885      0.00000
    503       8.9135      0.00000
    504       8.9352      0.00000
    505       8.9481      0.00000
    506       8.9740      0.00000
    507       8.9940      0.00000
    508       9.0214      0.00000
    509       9.0663      0.00000
    510       9.1321      0.00000
    511       9.1726      0.00000
    512       9.2077      0.00000
    513       9.2423      0.00000
    514       9.2727      0.00000
    515       9.2947      0.00000
    516       9.3144      0.00000
    517       9.3232      0.00000
    518       9.3984      0.00000
    519       9.4113      0.00000
    520       9.4783      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.944  15.969 -16.249  -0.008   0.010   0.009  -0.008   0.009
 15.969   3.731  -6.564   0.009  -0.001  -0.005   0.010   0.000
-16.249  -6.564  15.481  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.915  -0.003   0.004 -63.576  -0.002
  0.010  -0.001   0.002  -0.003 -72.968  -0.009  -0.002 -63.622
  0.009  -0.005   0.006   0.004  -0.009 -72.924   0.003  -0.008
 -0.008   0.010  -0.004 -63.576  -0.002   0.003 -55.487  -0.002
  0.009   0.000   0.002  -0.002 -63.622  -0.008  -0.002 -55.527
  0.007  -0.005   0.005   0.003  -0.008 -63.585   0.002  -0.006
 -0.040  -0.017   0.055   8.761  -0.001   0.004   5.156  -0.001
 -0.001  -0.004   0.012  -0.001   8.745  -0.006  -0.001   5.155
  0.016   0.006  -0.008   0.004  -0.006   8.764   0.010  -0.005
  0.001  -0.003  -0.038   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.010   0.005   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.012   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.002  -0.001  -0.005
 -0.008  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.037   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.001  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.003  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.912  15.929 -16.245   0.012   0.011  -0.005   0.012   0.009
 15.929   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.245  -6.500  15.865   0.039   0.003  -0.022   0.023   0.004
  0.012  -0.002   0.039 -72.825  -0.002   0.016 -63.495  -0.001
  0.011  -0.001   0.003  -0.002 -72.844  -0.004  -0.001 -63.528
 -0.005   0.003  -0.022   0.016  -0.004 -72.822   0.004  -0.004
  0.012  -0.003   0.023 -63.495  -0.001   0.004 -55.411  -0.000
  0.009  -0.000   0.004  -0.001 -63.528  -0.004  -0.000 -55.452
 -0.005   0.004  -0.011   0.004  -0.004 -63.502  -0.004  -0.003
  0.021   0.003  -0.049   8.697  -0.008   0.101   5.091  -0.008
  0.002  -0.003   0.008  -0.008   8.853   0.003  -0.008   5.265
 -0.019  -0.006   0.040   0.101   0.003   8.804   0.111   0.004
  0.010  -0.052   0.060  -0.013  -0.001  -0.003  -0.010  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.010   0.006  -0.001   0.011
 -0.002  -0.028   0.033   0.005  -0.000   0.014   0.007  -0.000
 -0.087   0.027   0.118   0.012   0.001   0.001   0.010   0.001
  0.006  -0.002  -0.007  -0.005   0.007   0.001  -0.004   0.005
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.000   0.001   0.002   0.001  -0.000  -0.004   0.001   0.001
 -0.040   0.014   0.061   0.002   0.001  -0.005   0.002   0.000
  0.156   0.065  -0.032  -0.032  -0.002   0.032  -0.031  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.023
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.008   0.012  -0.001
 -0.000  -0.002   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.113   0.032   0.019  -0.121  -0.034  -0.021   0.005   0.001  -0.001   0.239  -0.013   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.113  -0.003   2.674   0.018  -0.374  -0.735  -0.018   0.400   0.020   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.018   2.032  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.374  -0.007   2.262   0.400   0.008  -0.295  -0.010  -0.000   0.009   0.073  -0.004   0.038   0.020
 -0.001  -0.121   0.003  -0.735  -0.018   0.400   0.804   0.019  -0.426  -0.021  -0.001   0.011   0.086  -0.013   0.078   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.021  -0.002   0.400   0.008  -0.295  -0.426  -0.009   0.335   0.011   0.000  -0.009  -0.079   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.079   0.005   0.073   0.086  -0.006  -0.079  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.078  -0.029  -0.042  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.135  -0.000  -0.037   0.009   0.060   0.040  -0.010  -0.065  -0.001   0.000   0.002  -0.042   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.424   0.015  -0.206  -0.463  -0.016   0.225   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.113  -0.274  -0.012   0.129   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.129   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.274  -0.012   0.129   0.305   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.129   0.006  -0.071  -0.148  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.115   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.007  -0.004  -0.000  -0.000   0.035  -0.002   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2632: real time      0.2638
    STRESS:  cpu time      2.9409: real time      2.9479
    FORCOR:  cpu time      0.5179: real time      0.5191
    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   963.18614   963.18614   963.18614
  Ewald    -952.33664  -745.00583 -1919.69870   896.30473   376.21935   436.11254
  Hartree 22223.75534 22334.67967 21277.37003   889.96210   356.01890   378.50233
  E(xc)   -4580.77364 -4580.87584 -4580.17467     0.29600    -0.18937     0.26952
  Local  -36628.68798-36942.00241-34720.21963 -1795.31174  -727.56927  -813.11654
  n-local   426.26401   429.33908   418.24948    -1.59848     9.31700     2.30282
  augment  3761.20745  3759.39541  3762.57850     2.49082    -0.65101     0.37793
  Kinetic 14787.05703 14780.81262 14798.28422     7.81243   -13.17143    -4.50448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.32829    -0.47118    -0.42465    -0.04415    -0.02583    -0.05587
  in kB      -0.22132    -0.31765    -0.28629    -0.02976    -0.01741    -0.03767
  external pressure =       -0.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.53
      direct lattice vectors                 reciprocal lattice vectors
    13.717441201  0.082948761  0.028303692     0.072647375  0.041874223 -0.000336117
    -6.792184235 11.783946618  0.027531643    -0.000510688  0.084567635 -0.000333699
     0.034343726  0.058020474 14.651293624    -0.000139382 -0.000239807  0.068254635

  length of vectors
    13.717721192 13.601320618 14.651448758     0.083852279  0.084569836  0.068255199


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.786E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.165E+01 0.662E+01 0.839E+00
   -.470E+02 0.198E+03 -.284E+03   0.490E+02 -.193E+03 0.286E+03   -.192E+01 -.500E+01 -.147E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.516E+01 -.841E+01 -.218E+01
   0.252E+03 -.155E+03 0.156E+03   -.257E+03 0.146E+03 -.159E+03   0.532E+01 0.826E+01 0.209E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.358E+01 0.525E+01 -.845E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.312E+01 0.750E+01 -.169E+01
   0.301E+03 -.955E+02 0.280E+03   -.304E+03 0.893E+02 -.278E+03   0.322E+01 0.619E+01 -.237E+01
   -.115E+03 -.113E+03 -.422E+03   0.116E+03 0.120E+03 0.423E+03   -.175E+01 -.611E+01 -.659E+00
   -.278E+03 0.159E+03 -.174E+03   0.281E+03 -.152E+03 0.173E+03   -.301E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.813E+02   0.189E+03 0.115E+03 -.805E+02   0.447E+00 0.169E+01 -.789E+00
   0.284E+03 -.426E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.205E-01 0.229E+00 -.426E+00
   -.611E+02 0.130E+03 0.664E+02   0.583E+02 -.132E+03 -.689E+02   0.279E+01 0.225E+01 0.245E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.388E+00 -.432E+00 0.712E+00
   0.703E+02 -.189E+03 -.151E+03   -.661E+02 0.193E+03 0.154E+03   -.426E+01 -.344E+01 -.312E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.120E+03 0.129E+03   -.886E+00 -.145E+01 0.112E+01
   -.520E+02 0.284E+03 0.185E+03   0.457E+02 -.282E+03 -.189E+03   0.622E+01 -.189E+01 0.350E+01
   -.510E+02 -.364E+03 0.393E+03   0.531E+02 0.360E+03 -.389E+03   -.214E+01 0.434E+01 -.397E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.210E+01 0.601E+00 -.765E+01
   0.376E+01 0.356E+03 0.247E+03   -.552E+01 -.347E+03 -.249E+03   0.176E+01 -.852E+01 0.136E+01
   0.381E+01 -.360E+03 -.267E+03   -.247E+01 0.353E+03 0.268E+03   -.134E+01 0.681E+01 -.454E+00
   0.205E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.268E+01 -.573E+00 0.760E+01
   0.721E+01 -.308E+03 -.987E+02   -.855E+00 0.305E+03 0.102E+03   -.634E+01 0.289E+01 -.343E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.993E+02   0.390E+01 -.270E+01 0.863E+01
   -.134E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.840E+02   -.219E+00 -.508E+00 -.374E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.906E-02 0.162E+01 -.463E+01
   0.150E+03 0.393E+02 -.112E+03   -.154E+03 -.397E+02 0.110E+03   0.351E+01 0.354E+00 0.264E+01
   0.137E+03 0.490E+02 -.459E+02   -.139E+03 -.471E+02 0.420E+02   0.239E+01 -.198E+01 0.408E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.258E+01
   -.156E+02 -.161E+03 -.955E+01   0.169E+02 0.160E+03 0.130E+02   -.136E+01 0.135E+01 -.356E+01
   -.970E+02 0.730E+02 -.825E+02   0.965E+02 -.726E+02 0.822E+02   0.528E+00 -.410E+00 0.313E+00
   0.790E+02 0.151E+03 0.140E+03   -.805E+02 -.150E+03 -.144E+03   0.154E+01 -.507E+00 0.470E+01
   -.128E+03 -.389E+02 0.781E+02   0.130E+03 0.378E+02 -.742E+02   -.217E+01 0.117E+01 -.409E+01
   0.100E+02 0.131E+03 0.125E+03   -.103E+02 -.129E+03 -.129E+03   0.300E+00 -.169E+01 0.457E+01
   0.315E+01 0.922E+02 0.558E+02   -.314E+01 -.928E+02 -.562E+02   -.311E-01 0.588E+00 0.413E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.359E+01 -.338E+00 -.263E+01
   0.987E+02 -.770E+02 0.618E+02   -.980E+02 0.767E+02 -.615E+02   -.715E+00 0.276E+00 -.313E+00
   -.924E+02 0.203E+02 0.398E+02   0.906E+02 -.222E+02 -.367E+02   0.186E+01 0.200E+01 -.319E+01
   -.163E+03 0.158E+02 -.226E+03   0.167E+03 -.409E+02 0.240E+03   -.401E+01 0.252E+02 -.145E+02
   -.134E+03 0.232E+01 -.297E+03   0.134E+03 -.310E+02 0.312E+03   -.760E+00 0.288E+02 -.153E+02
   0.211E+03 -.131E+03 -.356E+03   -.203E+03 0.143E+03 0.383E+03   -.774E+01 -.114E+02 -.262E+02
   -.244E+03 -.234E+02 0.253E+03   0.265E+03 0.246E+02 -.261E+03   -.212E+02 -.113E+01 0.755E+01
   0.260E+03 -.444E+02 0.306E+03   -.269E+03 0.732E+02 -.316E+03   0.861E+01 -.289E+02 0.109E+02
   0.152E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.976E+01 0.102E+01
   0.453E+02 -.202E+03 -.264E+03   -.247E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.198E+02 0.208E+03   -.155E+03 0.443E+02 -.223E+03   0.269E+01 -.246E+02 0.157E+02
   0.126E+03 -.283E+01 0.298E+03   -.128E+03 0.318E+02 -.314E+03   0.109E+01 -.291E+02 0.162E+02
   -.143E+03 0.275E+02 -.599E+02   0.149E+03 -.571E+02 0.650E+02   -.574E+01 0.297E+02 -.510E+01
   -.218E+03 0.215E+02 0.184E+03   0.238E+03 -.183E+02 -.185E+03   -.199E+02 -.326E+01 0.101E+01
   0.231E+03 -.770E+02 -.149E+03   -.250E+03 0.761E+02 0.146E+03   0.190E+02 0.881E+00 0.323E+01
   -.149E+03 0.145E+03 0.270E+03   0.139E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.251E+02 -.210E+03   -.235E+03 -.261E+02 0.218E+03   0.212E+02 0.973E+00 -.792E+01
   -.313E+02 0.209E+03 0.252E+03   0.103E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.132E+03   0.271E+02 -.102E+02 -.363E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.802E+02   0.182E+03 0.308E+03 -.723E+02   0.749E+01 -.297E+02 -.795E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.770E+01 -.332E+02 -.584E+01
   0.402E+03 -.554E+02 -.322E+02   -.430E+03 0.414E+02 0.458E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.127E+02 -.120E+02
   -.813E+02 -.365E+03 0.237E+03   0.662E+02 0.392E+03 -.237E+03   0.151E+02 -.273E+02 0.481E-01
   0.388E+03 -.181E+03 0.246E+02   -.415E+03 0.181E+03 -.949E+01   0.271E+02 0.595E+00 -.151E+02
   -.179E+03 0.140E+03 -.244E+03   0.189E+03 -.148E+03 0.255E+03   -.997E+01 0.845E+01 -.111E+02
   0.409E+03 -.185E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.465E+01 -.840E+01
   -.643E+02 0.287E+03 0.314E+02   0.850E+02 -.292E+03 -.160E+02   -.207E+02 0.468E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.201E+03 0.334E+03 -.184E+03   0.119E+02 -.124E+02 0.118E+02
   -.347E+03 0.245E+03 -.888E+02   0.378E+03 -.243E+03 0.773E+02   -.314E+02 -.156E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.175E+03 0.252E+03 -.206E+03   0.683E+01 -.106E+02 0.141E+02
   0.659E+02 -.283E+03 -.572E+02   -.865E+02 0.287E+03 0.427E+02   0.207E+02 -.414E+01 0.146E+02
   -.410E+03 0.521E+02 0.117E+02   0.437E+03 -.377E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.209E+02   0.412E+03 -.205E+03 -.378E+02   -.271E+02 0.799E-01 0.170E+02
   0.183E+03 0.341E+03 -.472E+02   -.167E+03 -.369E+03 0.468E+02   -.162E+02 0.276E+02 0.379E+00
   0.157E+03 0.283E+03 -.121E+03   -.150E+03 -.314E+03 0.115E+03   -.774E+01 0.314E+02 0.592E+01
   0.161E+03 0.307E+03 -.520E+02   -.152E+03 -.340E+03 0.473E+02   -.852E+01 0.326E+02 0.463E+01
   0.697E+02 -.141E+03 -.331E+03   -.480E+02 0.148E+03 0.355E+03   -.219E+02 -.622E+01 -.239E+02
   0.514E+02 -.222E+03 -.365E+03   -.284E+02 0.233E+03 0.386E+03   -.231E+02 -.109E+02 -.210E+02
   0.844E+02 0.102E+03 -.335E+03   -.951E+02 -.802E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.199E+02 0.277E+03 0.360E+03   -.361E+01 -.293E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.878E+02 0.106E+03 0.292E+03   0.668E+02 -.112E+03 -.317E+03   0.211E+02 0.603E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.878E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.888E+02 -.346E+03   -.122E+02 0.205E+02 0.186E+02
   -.375E+01 -.293E+03 -.245E+03   0.263E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.508E+02 0.247E+03 0.348E+03   0.277E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.887E+02 0.400E+03   -.232E+03 0.859E+02 -.422E+03   0.119E+02 0.282E+01 0.217E+02
   -.658E+02 0.371E+02 -.492E+03   0.734E+02 -.352E+02 0.513E+03   -.757E+01 -.192E+01 -.207E+02
   0.209E+03 -.776E+02 0.345E+03   -.219E+03 0.757E+02 -.360E+03   0.104E+02 0.191E+01 0.151E+02
   0.188E+03 -.251E+02 0.280E+03   -.184E+03 0.456E+02 -.302E+03   -.380E+01 -.206E+02 0.225E+02
   -.184E+03 0.169E+02 -.300E+03   0.179E+03 -.366E+02 0.323E+03   0.449E+01 0.197E+02 -.228E+02
   -.235E+03 0.989E+02 -.377E+03   0.247E+03 -.962E+02 0.400E+03   -.120E+02 -.263E+01 -.224E+02
   0.135E+03 -.245E+03 -.979E+02   -.140E+03 0.258E+03 0.777E+02   0.439E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.210E+03   -.141E+03 0.303E+03 0.203E+03   0.560E+01 -.169E+02 0.750E+01
   0.147E+03 0.282E+03 -.707E+02   -.147E+03 -.298E+03 0.447E+02   0.589E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.600E+02   0.323E+03 0.232E+03 -.672E+02   -.176E+02 -.126E+00 0.719E+01
   0.171E+03 0.362E+03 0.159E+02   -.175E+03 -.388E+03 -.395E+02   0.434E+01 0.260E+02 0.237E+02
   0.978E+02 0.275E+03 -.506E+02   -.974E+02 -.298E+03 0.281E+02   -.459E+00 0.234E+02 0.226E+02
   -.379E+03 0.796E+02 -.102E+03   0.404E+03 -.878E+02 0.838E+02   -.255E+02 0.821E+01 0.183E+02
   -.427E+03 0.508E+02 0.123E+03   0.444E+03 -.549E+02 -.130E+03   -.173E+02 0.413E+01 0.677E+01
   0.812E+02 -.374E+03 -.140E+03   -.790E+02 0.398E+03 0.133E+03   -.225E+01 -.241E+02 0.788E+01
   0.405E+03 -.593E+02 -.108E+03   -.423E+03 0.635E+02 0.115E+03   0.182E+02 -.422E+01 -.724E+01
   0.217E+02 0.340E+03 0.189E+03   -.221E+02 -.357E+03 -.181E+03   0.407E+00 0.172E+02 -.765E+01
   0.543E+03 -.616E+01 -.397E+02   -.568E+03 0.852E+01 0.466E+02   0.256E+02 -.236E+01 -.695E+01
   0.377E+03 -.704E+02 0.727E+02   -.402E+03 0.777E+02 -.542E+02   0.251E+02 -.730E+01 -.186E+02
   -.136E+03 0.231E+03 0.661E+02   0.138E+03 -.244E+03 -.456E+02   -.288E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.599E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.290E+01   0.168E+03 0.397E+03 0.265E+02   -.424E+01 -.273E+02 -.237E+02
   -.857E+02 -.282E+03 -.204E+01   0.855E+02 0.306E+03 0.249E+02   0.233E+00 -.243E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.109E+00 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.913E+01 0.244E+00 -.507E+01   -.284E-12 -.568E-13 -.682E-12   0.893E+01 -.528E-01 0.545E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87421      5.85506      9.74904         0.104096      0.034774      0.004249
      1.55230      5.21138     11.33482        -0.001567      0.007382     -0.004000
      8.40111      1.30974      6.44423         0.006666     -0.005268      0.000196
     -1.48091     10.64305      8.25645         0.001937     -0.009999     -0.003973
      5.40349      6.71397      3.31649        -0.005275     -0.000961      0.004263
     -3.00394      7.97543      8.14554        -0.001749     -0.002466      0.009990
      3.74637      4.05202      3.36530        -0.005234      0.000320      0.005267
      3.17765      7.83594     11.28211        -0.007008     -0.008959     -0.014004
      9.91106      3.97027      6.58229        -0.002724     -0.000532      0.002836
     -3.63114     11.81833     13.14198        -0.004921     -0.006930      0.007769
     -1.51139      2.73664     13.06441        -0.012816     -0.001383     -0.002653
      5.39328      9.15979     13.17146         0.001076      0.001223     -0.014238
      8.45979      9.18798      1.63156         0.004144     -0.002124     -0.006782
      1.57324      2.77056      1.45091        -0.001388     -0.003883     -0.000405
     10.59175      0.09772      1.55091         0.000977      0.006637     -0.002431
     -1.50782      5.24278      8.20041        -0.005561      0.009277     -0.004209
      3.12030      7.82552      8.21047         0.000820      0.012448      0.011935
      9.97114      3.92347      3.41873        -0.003868     -0.008485      0.004335
      5.29201      1.31867      3.41188        -0.000368      0.000230     -0.009431
      1.66473     10.61493     11.25273         0.008040      0.003068     -0.012044
     -3.02205      8.00141     11.29603        -0.010895      0.000294     -0.009519
      8.41341      6.70080      6.51221         0.016124     -0.006257     -0.011573
      3.74530      4.08326      6.36908         0.018210      0.005185     -0.000719
     -1.49315      2.67727      1.61118         0.008164     -0.011197     -0.011871
     -1.41507     10.69880     11.38309         0.013613      0.004070     -0.003605
     -1.46200      5.26771     11.40672         0.003915     -0.014157      0.011370
      5.34074      1.30740      6.49192         0.004489     -0.002255     -0.000801
      5.40046      9.13920      1.63293         0.002019     -0.001254     -0.009119
      5.38239      6.78125      6.37914         0.006126     -0.004630     -0.003377
     -3.68128     11.77205      1.54449        -0.004539      0.003270      0.012812
      1.51162      5.18450      8.20937        -0.009016      0.001941      0.006778
      1.58089     10.65113      8.19898         0.006513     -0.002916     -0.004612
      8.37151      1.23457      3.31065        -0.007303     -0.005455      0.003212
      8.45781      9.23284     13.07819        -0.009811     -0.001554      0.006540
      8.41593      6.65071      3.29114        -0.002334     -0.000019     -0.001375
     10.63600      0.14732     13.13810         0.006855      0.004693     -0.014824
      1.53935      2.76595     12.99245        -0.004596      0.010329     -0.000192
     11.76175      1.32224      1.92739         0.005734      0.017266      0.007062
     -1.87975      9.29534     11.69193        -0.001714     -0.001814      0.008730
      0.03238      5.44025     11.88351        -0.026371     -0.000031     -0.004554
     -1.81477      6.91183      7.96968        -0.020398      0.021729      0.011416
      1.84273      6.65584      7.97764         0.013741      0.006474     -0.003006
      6.83370      1.56114      6.85762         0.004901      0.007248      0.000782
      4.92686     10.85475     13.16254        -0.004996      0.008796      0.010584
      6.80061      9.47840      2.12595        -0.001750     -0.001955     -0.001904
     -4.77054     10.57300     12.73786        -0.007967     -0.018060     -0.004699
      8.82368      2.63990      2.98773         0.000520     -0.007557     -0.000896
      4.99734      5.31437      6.47007         0.007672      0.018477      0.003977
      4.94650      2.97532      3.38035         0.010355     -0.021120      0.013663
      2.04036      8.96073     11.16342        -0.006803     -0.015249      0.002670
      0.09039     10.37060      7.84228         0.024272      0.005371      0.010402
      8.72738      5.03587      6.75892         0.000147     -0.007943     -0.014731
      0.12997      2.42055     12.52756        -0.005507     -0.004147      0.001653
      2.03892      1.07431      1.48485        -0.000964     -0.001920     -0.009893
      6.92823      6.44828      2.79797         0.013781      0.000301      0.004353
     11.34697      3.76010      2.36874        -0.001703     -0.001722     -0.000220
     -2.27309     11.74889     12.05528         0.001231      0.004988      0.001418
     -2.07294      4.14768     12.23151         0.006845     -0.000580      0.003154
     11.14374      4.19782      7.55427        -0.014166     -0.002622     -0.009811
      4.32185      7.70010      6.96740        -0.008032      0.001677      0.004198
      4.84223      0.25117      7.50890        -0.008924      0.004246      0.008909
      4.31974      8.17152     12.32327         0.005620      0.005478      0.009162
      4.81264      8.00747      2.51978        -0.003237      0.002875      0.001685
      4.25075      0.33054      2.45842        -0.009226      0.002058     -0.008411
     -4.23896      7.74600      7.17081         0.010624     -0.008398      0.006035
      2.12275      3.86362     12.05172         0.000070     -0.016237      0.002227
      2.67442      3.78266      2.22388         0.004079     -0.001562      0.008009
      2.70096     11.57369     12.23157         0.012985     -0.008851      0.018006
      9.01607      7.78547      2.47709        -0.007786      0.001160     -0.004791
      2.07979     11.68148      7.16035        -0.012977     -0.001968      0.007148
      2.55707      4.26111      7.62340        -0.013008      0.008127      0.015529
     -4.37869      8.11932     12.36971        -0.007707      0.012911      0.010547
      9.25461      0.18679      2.66100        -0.006514      0.007177      0.011833
     -0.05378      2.83332      2.07201        -0.005681     -0.000897      0.000506
      0.02856     10.89647     11.78219         0.002489      0.002179      0.007909
     -2.16157      6.55811     11.74213         0.001757      0.001723     -0.001702
      0.14170      4.86163      7.68027        -0.001348     -0.003479     -0.000672
      2.37582      9.39809      7.99052        -0.007797      0.009440      0.002928
      4.56275      2.56107      6.72730         0.002990     -0.021720     -0.004843
      7.02864      9.08823     12.57946         0.005727     -0.000661      0.001291
      4.47780     10.31674      1.82463        -0.002805     -0.007822     -0.008528
      2.45505      1.57920     12.83100        -0.004621      0.017541      0.007374
      9.14622      5.37900      2.94814        -0.004900      0.003098      0.002277
      6.73606      7.05380      6.98001        -0.021344     -0.002537     -0.000815
      6.93604      0.99719      2.90525         0.001326      0.002023      0.002943
     -2.36859      9.46642      7.74224        -0.012104     -0.014915      0.009293
      2.44505      6.44486     11.74643         0.010238      0.002341     -0.004507
      4.45833      5.49865      3.02722        -0.009229      0.001275      0.004259
     11.23481      1.46026     12.65026        -0.007380     -0.007457      0.007083
     -4.30241     10.47191      2.04226         0.002352      0.006435     -0.002170
      9.28477      2.47677      6.98362        -0.002159      0.003831     -0.000050
     -1.59599      2.95055      0.11059        -0.003625     -0.009792      0.005826
     -1.53576     10.96521      9.84164        -0.003464      0.001067     -0.013262
     -1.45378      4.92163      9.94568        -0.000570     -0.002000      0.011722
      3.80720      7.59212      9.78624         0.005465     -0.001255     -0.009896
      5.24158      0.73465      5.09877        -0.002591      0.002343     -0.008981
      5.41154      8.62725      0.20999        -0.001760     -0.007828      0.005162
     -3.11406     11.57975      0.12964        -0.006152     -0.011300      0.011574
     10.37736      3.83700      5.05110        -0.003037     -0.002569      0.008342
      5.44435      7.18554      4.86622        -0.000178     -0.005508     -0.005242
     -3.47354      8.10308      9.67492         0.007611      0.002606     -0.018343
      1.51312      4.90280      9.74982         0.008375      0.004390     -0.005530
      3.05971      4.13085      4.81693        -0.005231      0.008796     -0.023319
     10.07666      0.31760     14.55821         0.004490      0.001580     -0.021619
      8.52464      8.98760     14.58377         0.001607      0.010096     -0.002656
      8.48320      0.99768      4.85780         0.002782      0.006108     -0.001528
      1.68760     11.24473      9.58225        -0.006887     -0.010457     -0.014646
      1.53448      3.30775     14.40404        -0.003736      0.002361      0.005652
      8.39510      6.98924      4.75439        -0.006244      0.001889     -0.011862
 -----------------------------------------------------------------------------------
    total drift:                               -0.204117      0.191116      0.373534


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97215303 eV

  energy  without entropy=    -1008.97215303  energy(sigma->0) =    -1008.97215303
 
 d Force =-0.6867381E-05[-0.494E-04, 0.357E-04]  d Energy = 0.3758653E-04-0.445E-04
 d Force =-0.6602581E+00[-0.660E+00,-0.660E+00]  d Ewald  =-0.6596570E+00-0.601E-03


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


    POTLOK:  cpu time      2.3741: real time      2.3797


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


 stress matrix after NEB project (eV)
     -0.32829     -0.04180     -0.05587
     -0.04415     -0.47118     -0.02811
     -0.05576     -0.02583     -0.42465
  FORCES: max atom, RMS     0.109833    0.017520
  FORCE total and by dimension    0.182919    0.104096
  Stress total and by dimension    0.722145    0.471177


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


    WAVPRE:  cpu time      0.0206: real time      0.0208
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45304.01 KBytes
  max/ min on nodes  :       1551.16        991.73

    ORTHCH:  cpu time      0.1647: real time      0.1650
    POTLOK:  cpu time      2.3152: real time      2.3206
    EDDIAG:  cpu time      0.5054: real time      0.5066
     LOOP+:  cpu time     45.4023: real time     45.5156


--------------------------------------- Ionic step       16  -------------------------------------------




--------------------------------------- Iteration     16(   1)  ---------------------------------------


    TRIAL :  cpu time      2.7192: real time      2.7256
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7274: real time      2.7339

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.1472277E-04  (-0.2553378E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3376486 magnetization       0.0572194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18421789
  Ewald energy   TEWEN  =     -3617.07360664
  -Hartree energ DENC   =    -65835.38415899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31330168
  PAW double counting   =     84554.52445997   -91988.82629975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.98691625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216049 eV

  energy without entropy =    -1008.97216049  energy(sigma->0) =    -1008.97216049


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




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


    TRIAL :  cpu time      2.4344: real time      2.4401
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4357: real time      2.4415

 eigenvalue-minimisations  :  2090
 total energy-change (2. order) :-0.5211099E-05  (-0.5212352E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3376486 magnetization       0.0572194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18421789
  Ewald energy   TEWEN  =     -3617.07360664
  -Hartree energ DENC   =    -65835.38415899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31330168
  PAW double counting   =     84554.52445997   -91988.82629975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.98692146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216570 eV

  energy without entropy =    -1008.97216570  energy(sigma->0) =    -1008.97216570


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




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


    TRIAL :  cpu time      1.7727: real time      1.7769
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7740: real time      1.7782

 eigenvalue-minimisations  :  1410
 total energy-change (2. order) :-0.5507027E-06  (-0.5506776E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3376486 magnetization       0.0572194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18421789
  Ewald energy   TEWEN  =     -3617.07360664
  -Hartree energ DENC   =    -65835.38415899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31330168
  PAW double counting   =     84554.52445997   -91988.82629975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.98692201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216625 eV

  energy without entropy =    -1008.97216625  energy(sigma->0) =    -1008.97216625


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




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


    TRIAL :  cpu time      1.7247: real time      1.7287
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.7258: real time      1.7303

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.1276203E-06  (-0.1274727E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3376486 magnetization       0.0572194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18421789
  Ewald energy   TEWEN  =     -3617.07360664
  -Hartree energ DENC   =    -65835.38415899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31330168
  PAW double counting   =     84554.52445997   -91988.82629975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.98692214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216638 eV

  energy without entropy =    -1008.97216638  energy(sigma->0) =    -1008.97216638


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6448: real time      1.6487
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1552: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      1.8009: real time      1.8056

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.6132177E-07  (-0.6245783E-07)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3373087 magnetization       0.0573179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18421789
  Ewald energy   TEWEN  =     -3617.07360664
  -Hartree energ DENC   =    -65835.38415899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31330168
  PAW double counting   =     84554.52445997   -91988.82629975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.98692220
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97216644 eV

  energy without entropy =    -1008.97216644  energy(sigma->0) =    -1008.97216644


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4872: real time      0.4884
    SETDIJ:  cpu time      1.7969: real time      1.8012
    TRIAL :  cpu time      1.9221: real time      1.9269
    CORREC:  cpu time      3.2299: real time      3.2378
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.5931: real time      7.6122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1361279E-04  (-0.1169836E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3375822 magnetization       0.0573271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18421789
  Ewald energy   TEWEN  =     -3617.07360664
  -Hartree energ DENC   =    -65835.48948006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32273908
  PAW double counting   =     84553.69576000   -91987.93699207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.95163263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97215283 eV

  energy without entropy =    -1008.97215283  energy(sigma->0) =    -1008.97215283


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4876
    SETDIJ:  cpu time      1.8234: real time      1.8277
    TRIAL :  cpu time      1.8696: real time      1.8743
    CORREC:  cpu time      2.7395: real time      2.7460
    EDDIAG:  cpu time      0.5005: real time      0.5017
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.5755: real time      7.5940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7061171E-06  ( 0.8580629E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3377451 magnetization       0.0573458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18421789
  Ewald energy   TEWEN  =     -3617.07360664
  -Hartree energ DENC   =    -65835.53616457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32440763
  PAW double counting   =     84553.76852518   -91988.03676818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.87960645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97215354 eV

  energy without entropy =    -1008.97215354  energy(sigma->0) =    -1008.97215354


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


  average scaling for gradient   0.8900


 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 -86.1286       2 -53.9156       3 -54.1898       4 -54.2205       5 -53.7742
       6 -51.7275       7 -51.9344       8 -52.4368       9 -51.6669      10-106.0029
      11-105.8993      12-105.5116      13-105.8915      14-105.4039      15-106.0247
      16-104.7415      17-106.0154      18-105.3491      19-105.6720      20-105.8142
      21-105.3356      22-104.7912      23-105.6257      24 -84.9003      25 -85.5239
      26 -85.1873      27 -86.0299      28 -85.4210      29 -85.2362      30 -85.0316
      31 -85.2600      32 -86.1310      33 -85.5086      34 -84.9053      35 -85.2042
      36 -85.0708      37 -85.4168      38-125.2981      39-125.5237      40-126.2056
      41-123.5350      42-125.4826      43-126.8076      44-125.2915      45-125.5747
      46-125.3015      47-125.4970      48-125.3869      49-123.9448      50-124.3043
      51-126.8650      52-123.4767      53-125.5612      54-125.2529      55-126.2218
      56-125.0582      57-125.5789      58-125.3368      59-123.4215      60-125.4863
      61-126.7362      62-124.1517      63-126.2381      64-125.3402      65-123.4547
      66-126.2672      67-123.8137      68-125.4164      69-125.3611      70-126.7827
      71-125.3921      72-125.0537      73-125.6021      74-125.0495      75-125.5749
      76-125.3134      77-125.0476      78-126.0709      79-125.8723      80-125.0803
      81-125.6646      82-125.6549      83-125.3090      84-125.0629      85-125.5173
      86-125.0988      87-125.2925      88-125.0749      89-125.2906      90-125.2798
      91-125.0719      92-125.2924      93-126.6214      94-125.1585      95-124.8768
      96-125.8898      97-125.4665      98-125.3286      99-123.6735     100-126.1887
     101-123.6797     102-126.3125     103-123.7547     104-125.3512     105-125.3031
     106-126.5991     107-125.9618     108-125.4164     109-125.1620
 
 
 
 E-fermi :   1.7341     XC(G=0):  -6.4997     alpha+bet : -5.9174

 Fermi energy:         1.7341392762

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1674      1.00000
      2    -140.1358      1.00000
      3    -139.8619      1.00000
      4    -139.7189      1.00000
      5    -138.3732      1.00000
      6    -137.8695      1.00000
      7    -137.6615      1.00000
      8    -137.6031      1.00000
      9    -113.5229      1.00000
     10    -106.8493      1.00000
     11    -106.8421      1.00000
     12    -106.8270      1.00000
     13    -106.7224      1.00000
     14    -106.7159      1.00000
     15    -106.6382      1.00000
     16    -106.4955      1.00000
     17    -106.4499      1.00000
     18    -106.3354      1.00000
     19    -106.2265      1.00000
     20    -106.1731      1.00000
     21    -106.1583      1.00000
     22    -105.6146      1.00000
     23    -105.5644      1.00000
     24     -94.4199      1.00000
     25     -94.3997      1.00000
     26     -94.3857      1.00000
     27     -94.3720      1.00000
     28     -94.3371      1.00000
     29     -94.3042      1.00000
     30     -94.1035      1.00000
     31     -94.0920      1.00000
     32     -94.0462      1.00000
     33     -93.9573      1.00000
     34     -93.9469      1.00000
     35     -93.9022      1.00000
     36     -92.6132      1.00000
     37     -92.5887      1.00000
     38     -92.5659      1.00000
     39     -92.1193      1.00000
     40     -92.0730      1.00000
     41     -92.0610      1.00000
     42     -91.9224      1.00000
     43     -91.8607      1.00000
     44     -91.8598      1.00000
     45     -91.8494      1.00000
     46     -91.7999      1.00000
     47     -91.7896      1.00000
     48     -69.4922      1.00000
     49     -69.4314      1.00000
     50     -69.3618      1.00000
     51     -66.5898      1.00000
     52     -66.5893      1.00000
     53     -66.5768      1.00000
     54     -66.5714      1.00000
     55     -66.5681      1.00000
     56     -66.5656      1.00000
     57     -66.5540      1.00000
     58     -66.5503      1.00000
     59     -66.5485      1.00000
     60     -66.4626      1.00000
     61     -66.4595      1.00000
     62     -66.4564      1.00000
     63     -66.4471      1.00000
     64     -66.4358      1.00000
     65     -66.4269      1.00000
     66     -66.3935      1.00000
     67     -66.3663      1.00000
     68     -66.3405      1.00000
     69     -66.2503      1.00000
     70     -66.2271      1.00000
     71     -66.2030      1.00000
     72     -66.1946      1.00000
     73     -66.1909      1.00000
     74     -66.1411      1.00000
     75     -66.0905      1.00000
     76     -66.0710      1.00000
     77     -66.0310      1.00000
     78     -65.9829      1.00000
     79     -65.9657      1.00000
     80     -65.9299      1.00000
     81     -65.9183      1.00000
     82     -65.9145      1.00000
     83     -65.9072      1.00000
     84     -65.8930      1.00000
     85     -65.8676      1.00000
     86     -65.8538      1.00000
     87     -65.3854      1.00000
     88     -65.3420      1.00000
     89     -65.3332      1.00000
     90     -65.3014      1.00000
     91     -65.2934      1.00000
     92     -65.2514      1.00000
     93     -25.6553      1.00000
     94     -25.3363      1.00000
     95     -24.9596      1.00000
     96     -24.9511      1.00000
     97     -24.9279      1.00000
     98     -24.8660      1.00000
     99     -24.6669      1.00000
    100     -24.6385      1.00000
    101     -24.5198      1.00000
    102     -24.4941      1.00000
    103     -24.3315      1.00000
    104     -24.3007      1.00000
    105     -24.1815      1.00000
    106     -24.1583      1.00000
    107     -23.8951      1.00000
    108     -23.3338      1.00000
    109     -23.2871      1.00000
    110     -23.1564      1.00000
    111     -23.1178      1.00000
    112     -22.9390      1.00000
    113     -22.8673      1.00000
    114     -22.8314      1.00000
    115     -22.7126      1.00000
    116     -22.6034      1.00000
    117     -22.5705      1.00000
    118     -22.5453      1.00000
    119     -22.4747      1.00000
    120     -22.4344      1.00000
    121     -22.3762      1.00000
    122     -22.3322      1.00000
    123     -22.2847      1.00000
    124     -22.2461      1.00000
    125     -22.2366      1.00000
    126     -22.2262      1.00000
    127     -22.1947      1.00000
    128     -22.1683      1.00000
    129     -22.1369      1.00000
    130     -22.1068      1.00000
    131     -22.0142      1.00000
    132     -21.9893      1.00000
    133     -21.9718      1.00000
    134     -21.9662      1.00000
    135     -21.9588      1.00000
    136     -21.9559      1.00000
    137     -21.9415      1.00000
    138     -21.9353      1.00000
    139     -21.9063      1.00000
    140     -21.9022      1.00000
    141     -21.8707      1.00000
    142     -21.8571      1.00000
    143     -21.8381      1.00000
    144     -21.7991      1.00000
    145     -21.7933      1.00000
    146     -21.7646      1.00000
    147     -21.7421      1.00000
    148     -21.7357      1.00000
    149     -21.7130      1.00000
    150     -21.6879      1.00000
    151     -21.6656      1.00000
    152     -21.6377      1.00000
    153     -21.3176      1.00000
    154     -20.7365      1.00000
    155     -20.6744      1.00000
    156     -20.5360      1.00000
    157     -20.4258      1.00000
    158     -20.3803      1.00000
    159     -20.0348      1.00000
    160     -19.9653      1.00000
    161     -19.7990      1.00000
    162     -19.7433      1.00000
    163     -19.6944      1.00000
    164     -19.5273      1.00000
    165     -14.0815      1.00000
    166     -13.2729      1.00000
    167     -13.2268      1.00000
    168     -13.1330      1.00000
    169     -12.9955      1.00000
    170     -12.5818      1.00000
    171     -12.1710      1.00000
    172     -12.1151      1.00000
    173     -12.0658      1.00000
    174     -12.0111      1.00000
    175     -11.7947      1.00000
    176     -11.7891      1.00000
    177     -11.7528      1.00000
    178     -11.5002      1.00000
    179     -11.3860      1.00000
    180     -10.8032      1.00000
    181     -10.7899      1.00000
    182     -10.7706      1.00000
    183     -10.6857      1.00000
    184     -10.4596      1.00000
    185     -10.2851      1.00000
    186     -10.2382      1.00000
    187     -10.1944      1.00000
    188     -10.1357      1.00000
    189     -10.0142      1.00000
    190      -9.9814      1.00000
    191      -9.9314      1.00000
    192      -9.8561      1.00000
    193      -9.7572      1.00000
    194      -9.7326      1.00000
    195      -9.6961      1.00000
    196      -9.5480      1.00000
    197      -9.5193      1.00000
    198      -9.4971      1.00000
    199      -9.3935      1.00000
    200      -9.3393      1.00000
    201      -9.2933      1.00000
    202      -9.2459      1.00000
    203      -9.1500      1.00000
    204      -9.1349      1.00000
    205      -9.0725      1.00000
    206      -9.0198      1.00000
    207      -8.9837      1.00000
    208      -8.9104      1.00000
    209      -8.8933      1.00000
    210      -8.8657      1.00000
    211      -8.8411      1.00000
    212      -8.8288      1.00000
    213      -8.8054      1.00000
    214      -8.7739      1.00000
    215      -8.7127      1.00000
    216      -8.6400      1.00000
    217      -8.5713      1.00000
    218      -8.5312      1.00000
    219      -8.4962      1.00000
    220      -8.4465      1.00000
    221      -8.4250      1.00000
    222      -8.4026      1.00000
    223      -8.2729      1.00000
    224      -8.2194      1.00000
    225      -7.9732      1.00000
    226      -7.9335      1.00000
    227      -7.6164      1.00000
    228      -7.5938      1.00000
    229      -7.3980      1.00000
    230      -7.3713      1.00000
    231      -7.3504      1.00000
    232      -7.3108      1.00000
    233      -7.1607      1.00000
    234      -7.1304      1.00000
    235      -7.0910      1.00000
    236      -7.0308      1.00000
    237      -6.9982      1.00000
    238      -6.9481      1.00000
    239      -6.8321      1.00000
    240      -6.7936      1.00000
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    242      -6.7055      1.00000
    243      -6.6407      1.00000
    244      -6.6380      1.00000
    245      -6.6080      1.00000
    246      -6.5608      1.00000
    247      -6.5460      1.00000
    248      -6.5149      1.00000
    249      -6.5142      1.00000
    250      -6.4780      1.00000
    251      -6.4753      1.00000
    252      -6.4459      1.00000
    253      -6.4066      1.00000
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    255      -6.3679      1.00000
    256      -6.3610      1.00000
    257      -6.3406      1.00000
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    260      -6.2645      1.00000
    261      -6.2391      1.00000
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    263      -6.1230      1.00000
    264      -6.0870      1.00000
    265      -6.0806      1.00000
    266      -5.9547      1.00000
    267      -5.9236      1.00000
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    274      -5.7759      1.00000
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    289      -5.3147      1.00000
    290      -5.2937      1.00000
    291      -5.2693      1.00000
    292      -5.2441      1.00000
    293      -5.2334      1.00000
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    295      -5.1631      1.00000
    296      -5.1468      1.00000
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    299      -5.1027      1.00000
    300      -5.0978      1.00000
    301      -5.0864      1.00000
    302      -5.0740      1.00000
    303      -5.0520      1.00000
    304      -5.0292      1.00000
    305      -5.0156      1.00000
    306      -4.9928      1.00000
    307      -4.9577      1.00000
    308      -4.9399      1.00000
    309      -4.9264      1.00000
    310      -4.8566      1.00000
    311      -4.8476      1.00000
    312      -4.7822      1.00000
    313      -4.7638      1.00000
    314      -4.6919      1.00000
    315      -4.6376      1.00000
    316      -4.6360      1.00000
    317      -4.6165      1.00000
    318      -4.5749      1.00000
    319      -4.5189      1.00000
    320      -4.4947      1.00000
    321      -4.4850      1.00000
    322      -4.4490      1.00000
    323      -4.3804      1.00000
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    325      -4.3358      1.00000
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    336      -4.0373      1.00000
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    340      -3.9874      1.00000
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    365      -3.3395      1.00000
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    368      -3.2479      1.00000
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    370      -3.1804      1.00000
    371      -3.0287      1.00000
    372      -2.9169      1.00000
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    375      -2.6478      1.00000
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    379      -2.1948      1.00000
    380      -2.1122      1.00000
    381      -0.1079      1.00000
    382      -0.0593      1.00000
    383      -0.0389      1.00000
    384      -0.0078      1.00000
    385       0.0408      1.00000
    386       1.1679      1.00000
    387       3.3601      0.00000
    388       4.0385      0.00000
    389       4.1364      0.00000
    390       4.4964      0.00000
    391       4.5021      0.00000
    392       4.6332      0.00000
    393       4.7471      0.00000
    394       4.8395      0.00000
    395       5.0342      0.00000
    396       5.0856      0.00000
    397       5.1408      0.00000
    398       5.2784      0.00000
    399       5.3355      0.00000
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    409       6.0000      0.00000
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    411       6.1550      0.00000
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    413       6.2785      0.00000
    414       6.2822      0.00000
    415       6.3430      0.00000
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    417       6.4766      0.00000
    418       6.4929      0.00000
    419       6.5183      0.00000
    420       6.5539      0.00000
    421       6.5932      0.00000
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    450       7.3935      0.00000
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    520       9.4673      0.00000
 Fermi energy:         1.7341392762

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1674      1.00000
      2    -140.1359      1.00000
      3    -139.8618      1.00000
      4    -139.7190      1.00000
      5    -138.3731      1.00000
      6    -137.8695      1.00000
      7    -137.6615      1.00000
      8    -137.6031      1.00000
      9    -113.3820      1.00000
     10    -106.8493      1.00000
     11    -106.8417      1.00000
     12    -106.8270      1.00000
     13    -106.7224      1.00000
     14    -106.7159      1.00000
     15    -106.6381      1.00000
     16    -106.4955      1.00000
     17    -106.4498      1.00000
     18    -106.3354      1.00000
     19    -106.2265      1.00000
     20    -106.1731      1.00000
     21    -106.1583      1.00000
     22    -105.6146      1.00000
     23    -105.5643      1.00000
     24     -94.4199      1.00000
     25     -94.3996      1.00000
     26     -94.3856      1.00000
     27     -94.3720      1.00000
     28     -94.3370      1.00000
     29     -94.3042      1.00000
     30     -94.1036      1.00000
     31     -94.0921      1.00000
     32     -94.0463      1.00000
     33     -93.9573      1.00000
     34     -93.9468      1.00000
     35     -93.9022      1.00000
     36     -92.6127      1.00000
     37     -92.5887      1.00000
     38     -92.5657      1.00000
     39     -92.1193      1.00000
     40     -92.0730      1.00000
     41     -92.0610      1.00000
     42     -91.9224      1.00000
     43     -91.8607      1.00000
     44     -91.8598      1.00000
     45     -91.8494      1.00000
     46     -91.7999      1.00000
     47     -91.7895      1.00000
     48     -69.3161      1.00000
     49     -69.2825      1.00000
     50     -69.2302      1.00000
     51     -66.5898      1.00000
     52     -66.5889      1.00000
     53     -66.5768      1.00000
     54     -66.5709      1.00000
     55     -66.5681      1.00000
     56     -66.5656      1.00000
     57     -66.5540      1.00000
     58     -66.5494      1.00000
     59     -66.5484      1.00000
     60     -66.4626      1.00000
     61     -66.4595      1.00000
     62     -66.4564      1.00000
     63     -66.4471      1.00000
     64     -66.4358      1.00000
     65     -66.4269      1.00000
     66     -66.3934      1.00000
     67     -66.3662      1.00000
     68     -66.3404      1.00000
     69     -66.2503      1.00000
     70     -66.2271      1.00000
     71     -66.2030      1.00000
     72     -66.1946      1.00000
     73     -66.1909      1.00000
     74     -66.1411      1.00000
     75     -66.0905      1.00000
     76     -66.0710      1.00000
     77     -66.0310      1.00000
     78     -65.9829      1.00000
     79     -65.9657      1.00000
     80     -65.9299      1.00000
     81     -65.9183      1.00000
     82     -65.9145      1.00000
     83     -65.9072      1.00000
     84     -65.8930      1.00000
     85     -65.8676      1.00000
     86     -65.8538      1.00000
     87     -65.3854      1.00000
     88     -65.3419      1.00000
     89     -65.3332      1.00000
     90     -65.3014      1.00000
     91     -65.2934      1.00000
     92     -65.2514      1.00000
     93     -25.6550      1.00000
     94     -25.3359      1.00000
     95     -24.9592      1.00000
     96     -24.9504      1.00000
     97     -24.9276      1.00000
     98     -24.8659      1.00000
     99     -24.6647      1.00000
    100     -24.6368      1.00000
    101     -24.5187      1.00000
    102     -24.4922      1.00000
    103     -24.3314      1.00000
    104     -24.3007      1.00000
    105     -24.1815      1.00000
    106     -24.1582      1.00000
    107     -23.8950      1.00000
    108     -23.3332      1.00000
    109     -23.2870      1.00000
    110     -23.1542      1.00000
    111     -23.1168      1.00000
    112     -22.9382      1.00000
    113     -22.8672      1.00000
    114     -22.8311      1.00000
    115     -22.7115      1.00000
    116     -22.6016      1.00000
    117     -22.5686      1.00000
    118     -22.5446      1.00000
    119     -22.4724      1.00000
    120     -22.4323      1.00000
    121     -22.3759      1.00000
    122     -22.3322      1.00000
    123     -22.2725      1.00000
    124     -22.2440      1.00000
    125     -22.2348      1.00000
    126     -22.2254      1.00000
    127     -22.1946      1.00000
    128     -22.1682      1.00000
    129     -22.1367      1.00000
    130     -22.1000      1.00000
    131     -22.0131      1.00000
    132     -21.9887      1.00000
    133     -21.9712      1.00000
    134     -21.9651      1.00000
    135     -21.9585      1.00000
    136     -21.9514      1.00000
    137     -21.9407      1.00000
    138     -21.9351      1.00000
    139     -21.9042      1.00000
    140     -21.9018      1.00000
    141     -21.8705      1.00000
    142     -21.8566      1.00000
    143     -21.8380      1.00000
    144     -21.7989      1.00000
    145     -21.7915      1.00000
    146     -21.7618      1.00000
    147     -21.7419      1.00000
    148     -21.7356      1.00000
    149     -21.7128      1.00000
    150     -21.6879      1.00000
    151     -21.6655      1.00000
    152     -21.6376      1.00000
    153     -21.2612      1.00000
    154     -20.7363      1.00000
    155     -20.6376      1.00000
    156     -20.5359      1.00000
    157     -20.4257      1.00000
    158     -20.3761      1.00000
    159     -20.0347      1.00000
    160     -19.9649      1.00000
    161     -19.7989      1.00000
    162     -19.7432      1.00000
    163     -19.6943      1.00000
    164     -19.5271      1.00000
    165     -14.0810      1.00000
    166     -13.2714      1.00000
    167     -13.2265      1.00000
    168     -13.1321      1.00000
    169     -12.9949      1.00000
    170     -12.5811      1.00000
    171     -12.1700      1.00000
    172     -12.1148      1.00000
    173     -12.0652      1.00000
    174     -12.0094      1.00000
    175     -11.7945      1.00000
    176     -11.7886      1.00000
    177     -11.7525      1.00000
    178     -11.5001      1.00000
    179     -11.3858      1.00000
    180     -10.8023      1.00000
    181     -10.7880      1.00000
    182     -10.7701      1.00000
    183     -10.6852      1.00000
    184     -10.4578      1.00000
    185     -10.2832      1.00000
    186     -10.2367      1.00000
    187     -10.1932      1.00000
    188     -10.1350      1.00000
    189     -10.0135      1.00000
    190      -9.9806      1.00000
    191      -9.9292      1.00000
    192      -9.8549      1.00000
    193      -9.7566      1.00000
    194      -9.7318      1.00000
    195      -9.6945      1.00000
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    197      -9.5183      1.00000
    198      -9.4965      1.00000
    199      -9.3926      1.00000
    200      -9.3390      1.00000
    201      -9.2922      1.00000
    202      -9.2443      1.00000
    203      -9.1482      1.00000
    204      -9.1343      1.00000
    205      -9.0717      1.00000
    206      -9.0186      1.00000
    207      -8.9833      1.00000
    208      -8.9093      1.00000
    209      -8.8929      1.00000
    210      -8.8652      1.00000
    211      -8.8389      1.00000
    212      -8.8284      1.00000
    213      -8.8052      1.00000
    214      -8.7737      1.00000
    215      -8.7124      1.00000
    216      -8.6396      1.00000
    217      -8.5707      1.00000
    218      -8.5301      1.00000
    219      -8.4950      1.00000
    220      -8.4455      1.00000
    221      -8.4247      1.00000
    222      -8.4012      1.00000
    223      -8.2717      1.00000
    224      -8.2190      1.00000
    225      -7.9517      1.00000
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    238      -6.9466      1.00000
    239      -6.8318      1.00000
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    250      -6.4774      1.00000
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    255      -6.3670      1.00000
    256      -6.3594      1.00000
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    259      -6.2825      1.00000
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    263      -6.1222      1.00000
    264      -6.0848      1.00000
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    268      -5.8714      1.00000
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    473       8.0347      0.00000
    474       8.0422      0.00000
    475       8.0843      0.00000
    476       8.1109      0.00000
    477       8.1179      0.00000
    478       8.1614      0.00000
    479       8.1753      0.00000
    480       8.2489      0.00000
    481       8.2653      0.00000
    482       8.2788      0.00000
    483       8.2794      0.00000
    484       8.3120      0.00000
    485       8.3619      0.00000
    486       8.3866      0.00000
    487       8.4446      0.00000
    488       8.4584      0.00000
    489       8.4800      0.00000
    490       8.5324      0.00000
    491       8.5853      0.00000
    492       8.6062      0.00000
    493       8.6157      0.00000
    494       8.6574      0.00000
    495       8.6960      0.00000
    496       8.7486      0.00000
    497       8.7576      0.00000
    498       8.7764      0.00000
    499       8.7976      0.00000
    500       8.8346      0.00000
    501       8.8449      0.00000
    502       8.8885      0.00000
    503       8.9136      0.00000
    504       8.9352      0.00000
    505       8.9482      0.00000
    506       8.9740      0.00000
    507       8.9942      0.00000
    508       9.0214      0.00000
    509       9.0666      0.00000
    510       9.1322      0.00000
    511       9.1727      0.00000
    512       9.2076      0.00000
    513       9.2423      0.00000
    514       9.2729      0.00000
    515       9.2948      0.00000
    516       9.3144      0.00000
    517       9.3233      0.00000
    518       9.3985      0.00000
    519       9.4114      0.00000
    520       9.4784      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.944  15.970 -16.250  -0.008   0.010   0.009  -0.008   0.009
 15.970   3.731  -6.564   0.009  -0.000  -0.005   0.010   0.000
-16.250  -6.564  15.481  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.920  -0.003   0.004 -63.580  -0.002
  0.010  -0.000   0.002  -0.003 -72.973  -0.009  -0.002 -63.627
  0.009  -0.005   0.006   0.004  -0.009 -72.930   0.003  -0.008
 -0.008   0.010  -0.004 -63.580  -0.002   0.003 -55.491  -0.002
  0.009   0.000   0.002  -0.002 -63.627  -0.008  -0.002 -55.531
  0.007  -0.005   0.005   0.003  -0.008 -63.590   0.002  -0.006
 -0.041  -0.017   0.055   8.757  -0.001   0.004   5.153  -0.001
 -0.001  -0.004   0.012  -0.001   8.742  -0.006  -0.001   5.153
  0.016   0.006  -0.008   0.004  -0.006   8.760   0.010  -0.005
  0.001  -0.003  -0.038   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.017   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.007   0.008  -0.003   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.009   0.005   0.001   0.009
 -0.007  -0.002  -0.019   0.016   0.000   0.006   0.012   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.002  -0.001  -0.004
 -0.008  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.912  15.930 -16.246   0.012   0.011  -0.004   0.012   0.009
 15.930   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.246  -6.500  15.865   0.039   0.004  -0.022   0.023   0.004
  0.012  -0.002   0.039 -72.831  -0.002   0.016 -63.500  -0.001
  0.011  -0.001   0.004  -0.002 -72.850  -0.004  -0.001 -63.533
 -0.004   0.003  -0.022   0.016  -0.004 -72.827   0.004  -0.004
  0.012  -0.003   0.023 -63.500  -0.001   0.004 -55.415  -0.001
  0.009  -0.000   0.004  -0.001 -63.533  -0.004  -0.001 -55.456
 -0.005   0.004  -0.011   0.004  -0.004 -63.507  -0.004  -0.003
  0.021   0.003  -0.049   8.693  -0.008   0.101   5.088  -0.008
  0.001  -0.003   0.008  -0.008   8.849   0.003  -0.008   5.262
 -0.019  -0.006   0.040   0.101   0.003   8.800   0.111   0.004
  0.010  -0.052   0.060  -0.013  -0.001  -0.003  -0.010  -0.001
 -0.002   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.010   0.006  -0.001   0.011
 -0.002  -0.028   0.033   0.005  -0.000   0.014   0.007  -0.000
 -0.087   0.027   0.118   0.012   0.001   0.001   0.010   0.001
  0.006  -0.002  -0.007  -0.005   0.007   0.001  -0.004   0.005
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.000   0.001   0.002   0.001  -0.000  -0.004   0.001   0.002
 -0.040   0.014   0.061   0.002   0.001  -0.005   0.002   0.000
  0.156   0.065  -0.032  -0.032  -0.002   0.032  -0.031  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.023
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.008   0.012  -0.001
 -0.000  -0.002   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.153  -0.001   0.113   0.032   0.019  -0.121  -0.034  -0.021   0.005   0.001  -0.001   0.239  -0.013   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.113  -0.003   2.674   0.018  -0.374  -0.735  -0.018   0.399   0.020   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.018   2.032  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.374  -0.007   2.261   0.399   0.008  -0.295  -0.010  -0.000   0.009   0.073  -0.004   0.038   0.020
 -0.001  -0.121   0.003  -0.735  -0.018   0.399   0.804   0.019  -0.426  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.021  -0.002   0.399   0.008  -0.295  -0.426  -0.009   0.335   0.011   0.000  -0.009  -0.079   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.079   0.005   0.073   0.086  -0.006  -0.079  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.042  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.135  -0.000  -0.037   0.009   0.060   0.040  -0.010  -0.065  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.424   0.015  -0.206  -0.463  -0.016   0.225   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.113  -0.274  -0.012   0.129   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.129   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.274  -0.012   0.129   0.305   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.129   0.006  -0.071  -0.148  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.115   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.007  -0.004  -0.000  -0.000   0.035  -0.002   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2644: real time      0.2651
    STRESS:  cpu time      2.8675: real time      2.8742
    FORCOR:  cpu time      0.4456: real time      0.4467
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   963.18422   963.18422   963.18422
  Ewald    -952.29830  -745.28590 -1919.82518   896.16174   376.25947   436.04568
  Hartree 22223.77917 22334.46619 21277.29321   889.86965   356.00950   378.43568
  E(xc)   -4580.77472 -4580.87722 -4580.17570     0.29603    -0.18959     0.26962
  Local  -36628.75734-36941.49732-34720.01820 -1795.07881  -727.59488  -812.98545
  n-local   426.37020   429.44200   418.35469    -1.59765     9.32042     2.30196
  augment  3761.22562  3759.40991  3762.59778     2.49265    -0.65226     0.37795
  Kinetic 14787.11449 14780.85271 14798.33719     7.81010   -13.17638    -4.50121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15666    -0.30541    -0.25199    -0.04629    -0.02372    -0.05576
  in kB      -0.10562    -0.20590    -0.16989    -0.03121    -0.01599    -0.03759
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.53
      direct lattice vectors                 reciprocal lattice vectors
    13.717437466  0.082967700  0.028297473     0.072647338  0.041874074 -0.000336098
    -6.792166813 11.783952419  0.027538169    -0.000510805  0.084567528 -0.000333727
     0.034337137  0.058025580 14.651308097    -0.000139351 -0.000239826  0.068254568

  length of vectors
    13.717717559 13.601316957 14.651463236     0.083852172  0.084569729  0.068255131


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.786E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.159E+01 0.665E+01 0.849E+00
   -.471E+02 0.198E+03 -.284E+03   0.490E+02 -.193E+03 0.286E+03   -.192E+01 -.500E+01 -.146E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.516E+01 -.841E+01 -.218E+01
   0.252E+03 -.155E+03 0.156E+03   -.257E+03 0.146E+03 -.159E+03   0.532E+01 0.826E+01 0.209E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.359E+01 0.525E+01 -.846E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.312E+01 0.751E+01 -.169E+01
   0.301E+03 -.955E+02 0.280E+03   -.304E+03 0.893E+02 -.278E+03   0.322E+01 0.620E+01 -.237E+01
   -.115E+03 -.113E+03 -.422E+03   0.116E+03 0.119E+03 0.423E+03   -.175E+01 -.611E+01 -.660E+00
   -.278E+03 0.159E+03 -.174E+03   0.281E+03 -.152E+03 0.173E+03   -.301E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.813E+02   0.189E+03 0.115E+03 -.805E+02   0.445E+00 0.169E+01 -.787E+00
   0.284E+03 -.426E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.194E-01 0.228E+00 -.426E+00
   -.611E+02 0.130E+03 0.664E+02   0.583E+02 -.132E+03 -.689E+02   0.278E+01 0.225E+01 0.244E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.388E+00 -.431E+00 0.713E+00
   0.703E+02 -.189E+03 -.151E+03   -.661E+02 0.193E+03 0.154E+03   -.426E+01 -.343E+01 -.312E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.120E+03 0.129E+03   -.886E+00 -.145E+01 0.111E+01
   -.520E+02 0.284E+03 0.185E+03   0.457E+02 -.282E+03 -.189E+03   0.622E+01 -.189E+01 0.350E+01
   -.510E+02 -.364E+03 0.393E+03   0.531E+02 0.360E+03 -.389E+03   -.214E+01 0.434E+01 -.397E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.210E+01 0.599E+00 -.765E+01
   0.376E+01 0.356E+03 0.247E+03   -.552E+01 -.347E+03 -.249E+03   0.176E+01 -.852E+01 0.136E+01
   0.381E+01 -.360E+03 -.267E+03   -.246E+01 0.353E+03 0.268E+03   -.134E+01 0.681E+01 -.455E+00
   0.205E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.268E+01 -.573E+00 0.760E+01
   0.720E+01 -.308E+03 -.987E+02   -.840E+00 0.305E+03 0.102E+03   -.634E+01 0.289E+01 -.343E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.993E+02   0.390E+01 -.270E+01 0.862E+01
   -.134E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.840E+02   -.218E+00 -.510E+00 -.376E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.818E-02 0.162E+01 -.463E+01
   0.150E+03 0.394E+02 -.112E+03   -.154E+03 -.397E+02 0.110E+03   0.351E+01 0.352E+00 0.264E+01
   0.137E+03 0.490E+02 -.459E+02   -.139E+03 -.471E+02 0.420E+02   0.238E+01 -.198E+01 0.408E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.258E+01
   -.156E+02 -.161E+03 -.955E+01   0.169E+02 0.160E+03 0.130E+02   -.136E+01 0.135E+01 -.356E+01
   -.970E+02 0.730E+02 -.825E+02   0.965E+02 -.726E+02 0.822E+02   0.528E+00 -.409E+00 0.315E+00
   0.790E+02 0.151E+03 0.140E+03   -.805E+02 -.150E+03 -.144E+03   0.154E+01 -.508E+00 0.470E+01
   -.128E+03 -.389E+02 0.781E+02   0.130E+03 0.378E+02 -.742E+02   -.217E+01 0.117E+01 -.409E+01
   0.100E+02 0.131E+03 0.125E+03   -.103E+02 -.129E+03 -.129E+03   0.299E+00 -.169E+01 0.457E+01
   0.315E+01 0.922E+02 0.558E+02   -.314E+01 -.928E+02 -.562E+02   -.319E-01 0.589E+00 0.414E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.359E+01 -.338E+00 -.262E+01
   0.987E+02 -.770E+02 0.618E+02   -.980E+02 0.767E+02 -.615E+02   -.715E+00 0.277E+00 -.314E+00
   -.924E+02 0.203E+02 0.398E+02   0.906E+02 -.222E+02 -.367E+02   0.186E+01 0.200E+01 -.319E+01
   -.163E+03 0.159E+02 -.226E+03   0.167E+03 -.409E+02 0.240E+03   -.401E+01 0.252E+02 -.145E+02
   -.134E+03 0.234E+01 -.297E+03   0.134E+03 -.311E+02 0.312E+03   -.762E+00 0.288E+02 -.153E+02
   0.210E+03 -.131E+03 -.356E+03   -.203E+03 0.143E+03 0.383E+03   -.774E+01 -.114E+02 -.262E+02
   -.244E+03 -.234E+02 0.253E+03   0.265E+03 0.246E+02 -.261E+03   -.212E+02 -.113E+01 0.755E+01
   0.260E+03 -.445E+02 0.306E+03   -.269E+03 0.732E+02 -.316E+03   0.861E+01 -.289E+02 0.109E+02
   0.152E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.976E+01 0.102E+01
   0.453E+02 -.202E+03 -.264E+03   -.247E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.198E+02 0.208E+03   -.155E+03 0.443E+02 -.223E+03   0.269E+01 -.246E+02 0.157E+02
   0.126E+03 -.284E+01 0.298E+03   -.128E+03 0.318E+02 -.314E+03   0.109E+01 -.291E+02 0.162E+02
   -.143E+03 0.275E+02 -.599E+02   0.149E+03 -.571E+02 0.650E+02   -.575E+01 0.297E+02 -.510E+01
   -.218E+03 0.216E+02 0.184E+03   0.238E+03 -.184E+02 -.185E+03   -.199E+02 -.326E+01 0.101E+01
   0.231E+03 -.770E+02 -.149E+03   -.250E+03 0.761E+02 0.146E+03   0.190E+02 0.884E+00 0.323E+01
   -.149E+03 0.145E+03 0.270E+03   0.139E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.252E+02 -.210E+03   -.235E+03 -.261E+02 0.218E+03   0.212E+02 0.973E+00 -.792E+01
   -.313E+02 0.209E+03 0.252E+03   0.103E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.132E+03   0.271E+02 -.102E+02 -.365E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.802E+02   0.182E+03 0.308E+03 -.722E+02   0.749E+01 -.297E+02 -.795E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.769E+01 -.332E+02 -.584E+01
   0.402E+03 -.554E+02 -.322E+02   -.430E+03 0.414E+02 0.458E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.127E+02 -.120E+02
   -.813E+02 -.365E+03 0.237E+03   0.662E+02 0.392E+03 -.237E+03   0.151E+02 -.273E+02 0.493E-01
   0.388E+03 -.181E+03 0.246E+02   -.415E+03 0.181E+03 -.949E+01   0.271E+02 0.595E+00 -.151E+02
   -.179E+03 0.140E+03 -.244E+03   0.189E+03 -.148E+03 0.255E+03   -.997E+01 0.846E+01 -.111E+02
   0.409E+03 -.185E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.465E+01 -.840E+01
   -.643E+02 0.287E+03 0.314E+02   0.850E+02 -.292E+03 -.160E+02   -.207E+02 0.468E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.201E+03 0.334E+03 -.184E+03   0.119E+02 -.124E+02 0.118E+02
   -.347E+03 0.245E+03 -.888E+02   0.378E+03 -.243E+03 0.773E+02   -.314E+02 -.156E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.175E+03 0.252E+03 -.206E+03   0.683E+01 -.106E+02 0.141E+02
   0.659E+02 -.283E+03 -.572E+02   -.865E+02 0.287E+03 0.427E+02   0.207E+02 -.414E+01 0.146E+02
   -.410E+03 0.521E+02 0.117E+02   0.437E+03 -.377E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.209E+02   0.412E+03 -.205E+03 -.378E+02   -.271E+02 0.823E-01 0.170E+02
   0.183E+03 0.341E+03 -.472E+02   -.167E+03 -.369E+03 0.468E+02   -.162E+02 0.276E+02 0.381E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.774E+01 0.314E+02 0.592E+01
   0.161E+03 0.307E+03 -.520E+02   -.152E+03 -.340E+03 0.473E+02   -.852E+01 0.326E+02 0.463E+01
   0.697E+02 -.141E+03 -.331E+03   -.479E+02 0.148E+03 0.355E+03   -.219E+02 -.622E+01 -.239E+02
   0.514E+02 -.222E+03 -.365E+03   -.284E+02 0.233E+03 0.386E+03   -.231E+02 -.109E+02 -.210E+02
   0.844E+02 0.102E+03 -.335E+03   -.951E+02 -.802E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.199E+02 0.277E+03 0.360E+03   -.363E+01 -.293E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.878E+02 0.106E+03 0.292E+03   0.668E+02 -.112E+03 -.317E+03   0.211E+02 0.603E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.878E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.888E+02 -.346E+03   -.122E+02 0.205E+02 0.186E+02
   -.376E+01 -.293E+03 -.245E+03   0.263E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.508E+02 0.247E+03 0.348E+03   0.276E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.887E+02 0.400E+03   -.232E+03 0.859E+02 -.422E+03   0.119E+02 0.282E+01 0.218E+02
   -.658E+02 0.371E+02 -.492E+03   0.734E+02 -.352E+02 0.513E+03   -.758E+01 -.193E+01 -.207E+02
   0.209E+03 -.776E+02 0.345E+03   -.219E+03 0.757E+02 -.360E+03   0.104E+02 0.191E+01 0.151E+02
   0.188E+03 -.251E+02 0.280E+03   -.184E+03 0.456E+02 -.302E+03   -.380E+01 -.206E+02 0.225E+02
   -.184E+03 0.169E+02 -.300E+03   0.179E+03 -.366E+02 0.323E+03   0.449E+01 0.197E+02 -.228E+02
   -.235E+03 0.989E+02 -.377E+03   0.247E+03 -.962E+02 0.400E+03   -.120E+02 -.263E+01 -.224E+02
   0.135E+03 -.245E+03 -.979E+02   -.140E+03 0.258E+03 0.777E+02   0.439E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.210E+03   -.141E+03 0.303E+03 0.203E+03   0.560E+01 -.169E+02 0.750E+01
   0.147E+03 0.282E+03 -.707E+02   -.147E+03 -.298E+03 0.446E+02   0.599E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.600E+02   0.323E+03 0.232E+03 -.672E+02   -.176E+02 -.127E+00 0.719E+01
   0.171E+03 0.362E+03 0.159E+02   -.175E+03 -.388E+03 -.396E+02   0.434E+01 0.260E+02 0.237E+02
   0.978E+02 0.275E+03 -.506E+02   -.974E+02 -.298E+03 0.281E+02   -.459E+00 0.234E+02 0.226E+02
   -.379E+03 0.796E+02 -.102E+03   0.404E+03 -.878E+02 0.838E+02   -.255E+02 0.821E+01 0.183E+02
   -.427E+03 0.508E+02 0.123E+03   0.444E+03 -.549E+02 -.130E+03   -.174E+02 0.413E+01 0.677E+01
   0.812E+02 -.374E+03 -.140E+03   -.790E+02 0.398E+03 0.133E+03   -.226E+01 -.241E+02 0.788E+01
   0.405E+03 -.593E+02 -.108E+03   -.423E+03 0.635E+02 0.115E+03   0.182E+02 -.422E+01 -.724E+01
   0.217E+02 0.340E+03 0.189E+03   -.221E+02 -.357E+03 -.181E+03   0.410E+00 0.171E+02 -.764E+01
   0.543E+03 -.616E+01 -.397E+02   -.568E+03 0.853E+01 0.466E+02   0.256E+02 -.236E+01 -.695E+01
   0.377E+03 -.704E+02 0.727E+02   -.402E+03 0.777E+02 -.542E+02   0.251E+02 -.730E+01 -.186E+02
   -.136E+03 0.231E+03 0.660E+02   0.138E+03 -.244E+03 -.456E+02   -.288E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.599E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.291E+01   0.168E+03 0.397E+03 0.265E+02   -.425E+01 -.273E+02 -.237E+02
   -.857E+02 -.282E+03 -.206E+01   0.855E+02 0.306E+03 0.249E+02   0.235E+00 -.243E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.109E+00 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.926E+01 0.165E+00 -.512E+01   -.625E-12 0.102E-11 0.426E-13   0.899E+01 -.100E-01 0.546E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87445      5.85517      9.74907        -0.009217     -0.008192     -0.012538
      1.55231      5.21137     11.33482         0.004688      0.011323     -0.008279
      8.40110      1.30976      6.44424         0.005634     -0.007429     -0.001682
     -1.48090     10.64308      8.25645         0.004623     -0.009670     -0.000565
      5.40349      6.71399      3.31649        -0.001343     -0.000603      0.007016
     -3.00395      7.97543      8.14557         0.002833     -0.001292      0.005509
      3.74639      4.05203      3.36532        -0.009870      0.002084      0.003931
      3.17767      7.83594     11.28214        -0.013558     -0.010597     -0.018100
      9.91106      3.97029      6.58228         0.000283     -0.000248      0.005557
     -3.63113     11.81835     13.14199        -0.005478     -0.004760      0.007778
     -1.51139      2.73664     13.06442        -0.009683     -0.000902     -0.003010
      5.39330      9.15982     13.17148        -0.002749      0.002212     -0.014978
      8.45980      9.18799      1.63156         0.004473      0.001186     -0.006561
      1.57324      2.77054      1.45091        -0.000210     -0.001135      0.001677
     10.59175      0.09772      1.55091         0.000993      0.008542     -0.004617
     -1.50781      5.24279      8.20041        -0.000812      0.010372     -0.001828
      3.12031      7.82555      8.21047        -0.001435      0.005695      0.014750
      9.97113      3.92350      3.41872        -0.000812     -0.008416      0.003885
      5.29200      1.31867      3.41189         0.003336      0.004460     -0.010040
      1.66473     10.61494     11.25276         0.012092      0.006491     -0.013102
     -3.02205      8.00143     11.29607        -0.006826     -0.001957     -0.010889
      8.41340      6.70081      6.51219         0.019565     -0.002591     -0.010088
      3.74531      4.08327      6.36908         0.014423      0.006653      0.004361
     -1.49316      2.67729      1.61121         0.010395     -0.012145     -0.013810
     -1.41507     10.69881     11.38312         0.016686      0.006209     -0.002563
     -1.46200      5.26775     11.40673         0.006507     -0.017674      0.012247
      5.34074      1.30741      6.49190         0.003331     -0.000548      0.002577
      5.40046      9.13920      1.63294         0.002965      0.001146     -0.009011
      5.38238      6.78127      6.37914         0.006505     -0.005539     -0.004122
     -3.68125     11.77204      1.54448        -0.004823      0.005208      0.015339
      1.51164      5.18453      8.20937        -0.004984     -0.000284      0.011326
      1.58088     10.65117      8.19900         0.008497     -0.004674     -0.005122
      8.37150      1.23458      3.31064        -0.007137     -0.006264      0.004168
      8.45782      9.23287     13.07818        -0.010636     -0.000759      0.009936
      8.41592      6.65072      3.29112        -0.000717      0.001074      0.000568
     10.63598      0.14733     13.13812         0.008547      0.005780     -0.016175
      1.53934      2.76595     12.99247        -0.003346      0.012505     -0.002008
     11.76175      1.32227      1.92740         0.007085      0.017580      0.006283
     -1.87973      9.29536     11.69195        -0.001370     -0.003540      0.009835
      0.03236      5.44026     11.88353        -0.017831     -0.000288     -0.006049
     -1.81475      6.91184      7.96971        -0.018684      0.022473      0.010505
      1.84271      6.65584      7.97764         0.020517      0.006029     -0.000245
      6.83368      1.56115      6.85762         0.007204      0.007822      0.001115
      4.92688     10.85480     13.16256        -0.002789      0.006755      0.010339
      6.80060      9.47843      2.12595         0.001286     -0.001024     -0.000635
     -4.77055     10.57300     12.73787        -0.004563     -0.013116     -0.003610
      8.82365      2.63991      2.98773         0.003249     -0.004795     -0.001068
      4.99734      5.31438      6.47008         0.002778      0.015294      0.005035
      4.94648      2.97539      3.38037         0.014519     -0.027311      0.012907
      2.04035      8.96071     11.16344        -0.007305     -0.011421      0.002340
      0.09040     10.37061      7.84228         0.021396      0.006591      0.012086
      8.72736      5.03589      6.75890         0.004242     -0.009321     -0.014755
      0.12998      2.42055     12.52758        -0.004207     -0.002981      0.000324
      2.03891      1.07430      1.48484         0.001449     -0.001716     -0.008781
      6.92825      6.44828      2.79796         0.011443      0.001593      0.005873
     11.34699      3.76011      2.36872        -0.005579      0.003081      0.003975
     -2.27307     11.74892     12.05530        -0.000264      0.006543      0.002561
     -2.07295      4.14771     12.23152         0.009695     -0.001295      0.003615
     11.14374      4.19783      7.55428        -0.012324     -0.002392     -0.010785
      4.32188      7.70012      6.96738        -0.018100      0.002250      0.009158
      4.84224      0.25118      7.50889        -0.011069      0.006810      0.011153
      4.31973      8.17154     12.32326         0.006188      0.009018      0.015005
      4.81264      8.00749      2.51977        -0.002085      0.001844      0.004259
      4.25074      0.33056      2.45842        -0.008585      0.002235     -0.008359
     -4.23894      7.74600      7.17082         0.013344     -0.007094      0.005686
      2.12273      3.86363     12.05174         0.006093     -0.015906     -0.001294
      2.67445      3.78266      2.22388         0.004280     -0.001124      0.009455
      2.70100     11.57369     12.23160         0.009626     -0.008080      0.014942
      9.01608      7.78548      2.47709        -0.006353      0.004061     -0.005532
      2.07982     11.68149      7.16035        -0.013956      0.000741      0.006361
      2.55706      4.26113      7.62341        -0.005680      0.009032      0.022704
     -4.37870      8.11933     12.36974        -0.002396      0.012562      0.010207
      9.25461      0.18679      2.66101        -0.007212      0.009083      0.012271
     -0.05380      2.83333      2.07202        -0.001554     -0.000967      0.000268
      0.02857     10.89650     11.78221         0.000907      0.002281      0.008479
     -2.16157      6.55809     11.74215        -0.000444      0.011150      0.000339
      0.14173      4.86165      7.68029        -0.003835     -0.005912     -0.001285
      2.37583      9.39812      7.99051        -0.007579      0.006249      0.004152
      4.56273      2.56109      6.72729         0.004279     -0.023695     -0.001457
      7.02865      9.08825     12.57947         0.007808      0.003222      0.004607
      4.47781     10.31674      1.82460        -0.002245     -0.006020     -0.006313
      2.45504      1.57923     12.83104         0.000243      0.014286      0.004573
      9.14622      5.37904      2.94814        -0.001147     -0.001020      0.000899
      6.73605      7.05384      6.98001        -0.016628     -0.002056     -0.007336
      6.93605      0.99720      2.90525        -0.002405      0.002182      0.003167
     -2.36859      9.46643      7.74223        -0.009357     -0.013254      0.011307
      2.44506      6.44487     11.74644         0.009296     -0.004734     -0.009457
      4.45834      5.49868      3.02721        -0.010635     -0.001944      0.005662
     11.23479      1.46027     12.65025        -0.005226     -0.006832      0.008768
     -4.30241     10.47192      2.04229         0.004676      0.009284     -0.003182
      9.28477      2.47677      6.98364        -0.000824      0.004652     -0.002097
     -1.59600      2.95055      0.11061        -0.001282     -0.009201      0.006062
     -1.53574     10.96523      9.84169        -0.003687      0.002631     -0.020322
     -1.45378      4.92162      9.94572         0.003916     -0.002593      0.004113
      3.80723      7.59216      9.78625        -0.010236     -0.008409     -0.012498
      5.24159      0.73463      5.09880        -0.003929      0.003867     -0.014039
      5.41155      8.62725      0.21000        -0.000911     -0.005611      0.005054
     -3.11405     11.57974      0.12964        -0.004443     -0.009142      0.011279
     10.37737      3.83702      5.05111        -0.001051     -0.002376      0.005845
      5.44435      7.18557      4.86625         0.000369     -0.006949     -0.014193
     -3.47355      8.10310      9.67492         0.011266      0.003284     -0.015324
      1.51312      4.90283      9.74982         0.018375      0.002575     -0.006478
      3.05971      4.13087      4.81696        -0.006265      0.008295     -0.025283
     10.07665      0.31763     14.55820         0.003519      0.002410     -0.015440
      8.52464      8.98764     14.58378         0.002780      0.010537     -0.000348
      8.48320      0.99770      4.85780         0.002746      0.006074     -0.000267
      1.68762     11.24476      9.58225        -0.006991     -0.010795     -0.011775
      1.53445      3.30778     14.40404        -0.001193      0.001311      0.006848
      8.39511      6.98927      4.75438        -0.005095      0.001964     -0.012744
 -----------------------------------------------------------------------------------
    total drift:                               -0.273964      0.154578      0.341523


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97215354 eV

  energy  without entropy=    -1008.97215354  energy(sigma->0) =    -1008.97215354
 
 d Force = 0.8031059E-05[-0.115E-04, 0.276E-04]  d Energy = 0.5016045E-06 0.753E-05
 d Force = 0.3685519E+00[ 0.369E+00, 0.369E+00]  d Ewald  = 0.3682165E+00 0.335E-03


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


    POTLOK:  cpu time      2.3645: real time      2.3720


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


 stress matrix after NEB project (eV)
     -0.15666     -0.04394     -0.05576
     -0.04629     -0.30541     -0.02600
     -0.05565     -0.02372     -0.25199
  FORCES: max atom, RMS     0.033516    0.014786
  FORCE total and by dimension    0.154366    0.027311
  Stress total and by dimension    0.439135    0.305412


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


    WAVPRE:  cpu time      0.0211: real time      0.0213
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45304.18 KBytes
  max/ min on nodes  :       1551.16        991.73

    ORTHCH:  cpu time      0.1666: real time      0.1670
    POTLOK:  cpu time      2.3478: real time      2.3534
    EDDIAG:  cpu time      0.5030: real time      0.5042
     LOOP+:  cpu time     36.4876: real time     36.5787


--------------------------------------- Ionic step       17  -------------------------------------------




--------------------------------------- Iteration     17(   1)  ---------------------------------------


    TRIAL :  cpu time      2.7043: real time      2.7107
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7114: real time      2.7178

 eigenvalue-minimisations  :  2750
 total energy-change (2. order) :-0.5780748E-06  (-0.1476752E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3377451 magnetization       0.0573458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18565412
  Ewald energy   TEWEN  =     -3616.79783137
  -Hartree energ DENC   =    -65835.85381657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32542761
  PAW double counting   =     84553.89917174   -91988.18868286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.81891769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97215341 eV

  energy without entropy =    -1008.97215341  energy(sigma->0) =    -1008.97215341


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




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


    TRIAL :  cpu time      2.0195: real time      2.0242
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0205: real time      2.0255

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.2691086E-05  (-0.2690508E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3377451 magnetization       0.0573458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18565412
  Ewald energy   TEWEN  =     -3616.79783137
  -Hartree energ DENC   =    -65835.85381657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32542761
  PAW double counting   =     84553.89917174   -91988.18868286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.81892038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97215610 eV

  energy without entropy =    -1008.97215610  energy(sigma->0) =    -1008.97215610


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




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


    TRIAL :  cpu time      1.5909: real time      1.5946
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5920: real time      1.5961

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.2862798E-06  (-0.2850087E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3377451 magnetization       0.0573458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18565412
  Ewald energy   TEWEN  =     -3616.79783137
  -Hartree energ DENC   =    -65835.85381657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32542761
  PAW double counting   =     84553.89917174   -91988.18868286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.81892066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97215639 eV

  energy without entropy =    -1008.97215639  energy(sigma->0) =    -1008.97215639


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




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


    TRIAL :  cpu time      1.6099: real time      1.6137
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6112: real time      1.6151

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.6970367E-07  (-0.6974818E-07)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3377451 magnetization       0.0573458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18565412
  Ewald energy   TEWEN  =     -3616.79783137
  -Hartree energ DENC   =    -65835.85381657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32542761
  PAW double counting   =     84553.89917174   -91988.18868286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.81892073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97215646 eV

  energy without entropy =    -1008.97215646  energy(sigma->0) =    -1008.97215646


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6326: real time      1.6365
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      1.7947: real time      1.7991

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3897003E-07  (-0.4102524E-07)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3369033 magnetization       0.0572757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18565412
  Ewald energy   TEWEN  =     -3616.79783137
  -Hartree energ DENC   =    -65835.85381657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32542761
  PAW double counting   =     84553.89917174   -91988.18868286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.81892077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97215649 eV

  energy without entropy =    -1008.97215649  energy(sigma->0) =    -1008.97215649


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4920: real time      0.4932
    SETDIJ:  cpu time      1.7628: real time      1.7669
    TRIAL :  cpu time      1.9008: real time      1.9056
    CORREC:  cpu time      3.2248: real time      3.2327
    CHARGE:  cpu time      0.1849: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      7.5664: real time      7.5849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155657E-04  (-0.3756194E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3370635 magnetization       0.0572658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18565412
  Ewald energy   TEWEN  =     -3616.79783137
  -Hartree energ DENC   =    -65835.66751614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31070202
  PAW double counting   =     84554.57100868   -91988.85106562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.99997134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97217805 eV

  energy without entropy =    -1008.97217805  energy(sigma->0) =    -1008.97217805


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5686: real time      0.5699
    SETDIJ:  cpu time      1.8957: real time      1.9002
    TRIAL :  cpu time      1.8674: real time      1.8720
    CORREC:  cpu time      3.2011: real time      3.2089
    EDDIAG:  cpu time      0.5120: real time      0.5132
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      8.2009: real time      8.2209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5074398E-06  (-0.9653923E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3372279 magnetization       0.0572354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.18565412
  Ewald energy   TEWEN  =     -3616.79783137
  -Hartree energ DENC   =    -65835.70508978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31280466
  PAW double counting   =     84554.53302073   -91988.82071824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.95686027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97217856 eV

  energy without entropy =    -1008.97217856  energy(sigma->0) =    -1008.97217856


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


  average scaling for gradient   0.8861


 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 -86.1271       2 -53.9168       3 -54.1895       4 -54.2204       5 -53.7737
       6 -51.7274       7 -51.9348       8 -52.4374       9 -51.6664      10-106.0026
      11-105.8993      12-105.5111      13-105.8913      14-105.4039      15-106.0245
      16-104.7419      17-106.0159      18-105.3488      19-105.6717      20-105.8143
      21-105.3347      22-104.7908      23-105.6265      24 -84.9006      25 -85.5238
      26 -85.1876      27 -86.0299      28 -85.4208      29 -85.2359      30 -85.0314
      31 -85.2616      32 -86.1312      33 -85.5085      34 -84.9048      35 -85.2039
      36 -85.0711      37 -85.4172      38-125.2982      39-125.5232      40-126.2064
      41-123.5354      42-125.4835      43-126.8077      44-125.2920      45-125.5749
      46-125.3010      47-125.4968      48-125.3870      49-123.9453      50-124.3051
      51-126.8651      52-123.4762      53-125.5619      54-125.2532      55-126.2214
      56-125.0587      57-125.5790      58-125.3375      59-123.4215      60-125.4868
      61-126.7370      62-124.1518      63-126.2376      64-125.3402      65-123.4547
      66-126.2687      67-123.8141      68-125.4171      69-125.3612      70-126.7827
      71-125.3940      72-125.0530      73-125.6021      74-125.0501      75-125.5755
      76-125.3139      77-125.0494      78-126.0718      79-125.8727      80-125.0800
      81-125.6651      82-125.6556      83-125.3094      84-125.0628      85-125.5177
      86-125.0986      87-125.2933      88-125.0749      89-125.2908      90-125.2794
      91-125.0712      92-125.2929      93-126.6216      94-125.1595      95-124.8769
      96-125.8898      97-125.4663      98-125.3281      99-123.6732     100-126.1885
     101-123.6791     102-126.3147     103-123.7554     104-125.3516     105-125.3033
     106-126.5993     107-125.9618     108-125.4166     109-125.1619
 
 
 
 E-fermi :   1.7342     XC(G=0):  -6.4997     alpha+bet : -5.9175

 Fermi energy:         1.7341742546

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1673      1.00000
      2    -140.1355      1.00000
      3    -139.8630      1.00000
      4    -139.7184      1.00000
      5    -138.3738      1.00000
      6    -137.8699      1.00000
      7    -137.6614      1.00000
      8    -137.6026      1.00000
      9    -113.5214      1.00000
     10    -106.8492      1.00000
     11    -106.8426      1.00000
     12    -106.8267      1.00000
     13    -106.7224      1.00000
     14    -106.7157      1.00000
     15    -106.6384      1.00000
     16    -106.4953      1.00000
     17    -106.4506      1.00000
     18    -106.3350      1.00000
     19    -106.2266      1.00000
     20    -106.1728      1.00000
     21    -106.1575      1.00000
     22    -105.6142      1.00000
     23    -105.5648      1.00000
     24     -94.4198      1.00000
     25     -94.3996      1.00000
     26     -94.3853      1.00000
     27     -94.3717      1.00000
     28     -94.3370      1.00000
     29     -94.3039      1.00000
     30     -94.1047      1.00000
     31     -94.0931      1.00000
     32     -94.0474      1.00000
     33     -93.9568      1.00000
     34     -93.9464      1.00000
     35     -93.9016      1.00000
     36     -92.6138      1.00000
     37     -92.5893      1.00000
     38     -92.5665      1.00000
     39     -92.1197      1.00000
     40     -92.0734      1.00000
     41     -92.0614      1.00000
     42     -91.9223      1.00000
     43     -91.8602      1.00000
     44     -91.8597      1.00000
     45     -91.8493      1.00000
     46     -91.7994      1.00000
     47     -91.7891      1.00000
     48     -69.4905      1.00000
     49     -69.4300      1.00000
     50     -69.3604      1.00000
     51     -66.5898      1.00000
     52     -66.5897      1.00000
     53     -66.5767      1.00000
     54     -66.5719      1.00000
     55     -66.5680      1.00000
     56     -66.5652      1.00000
     57     -66.5537      1.00000
     58     -66.5508      1.00000
     59     -66.5481      1.00000
     60     -66.4627      1.00000
     61     -66.4593      1.00000
     62     -66.4565      1.00000
     63     -66.4469      1.00000
     64     -66.4359      1.00000
     65     -66.4267      1.00000
     66     -66.3937      1.00000
     67     -66.3665      1.00000
     68     -66.3407      1.00000
     69     -66.2500      1.00000
     70     -66.2268      1.00000
     71     -66.2038      1.00000
     72     -66.1944      1.00000
     73     -66.1916      1.00000
     74     -66.1419      1.00000
     75     -66.0900      1.00000
     76     -66.0706      1.00000
     77     -66.0306      1.00000
     78     -65.9830      1.00000
     79     -65.9658      1.00000
     80     -65.9296      1.00000
     81     -65.9184      1.00000
     82     -65.9136      1.00000
     83     -65.9069      1.00000
     84     -65.8922      1.00000
     85     -65.8673      1.00000
     86     -65.8530      1.00000
     87     -65.3850      1.00000
     88     -65.3416      1.00000
     89     -65.3336      1.00000
     90     -65.3010      1.00000
     91     -65.2938      1.00000
     92     -65.2518      1.00000
     93     -25.6554      1.00000
     94     -25.3364      1.00000
     95     -24.9594      1.00000
     96     -24.9516      1.00000
     97     -24.9281      1.00000
     98     -24.8660      1.00000
     99     -24.6676      1.00000
    100     -24.6386      1.00000
    101     -24.5203      1.00000
    102     -24.4941      1.00000
    103     -24.3317      1.00000
    104     -24.3005      1.00000
    105     -24.1812      1.00000
    106     -24.1583      1.00000
    107     -23.8952      1.00000
    108     -23.3340      1.00000
    109     -23.2872      1.00000
    110     -23.1573      1.00000
    111     -23.1176      1.00000
    112     -22.9393      1.00000
    113     -22.8674      1.00000
    114     -22.8315      1.00000
    115     -22.7128      1.00000
    116     -22.6038      1.00000
    117     -22.5712      1.00000
    118     -22.5451      1.00000
    119     -22.4755      1.00000
    120     -22.4344      1.00000
    121     -22.3763      1.00000
    122     -22.3324      1.00000
    123     -22.2852      1.00000
    124     -22.2461      1.00000
    125     -22.2369      1.00000
    126     -22.2262      1.00000
    127     -22.1948      1.00000
    128     -22.1683      1.00000
    129     -22.1370      1.00000
    130     -22.1074      1.00000
    131     -22.0143      1.00000
    132     -21.9894      1.00000
    133     -21.9720      1.00000
    134     -21.9664      1.00000
    135     -21.9588      1.00000
    136     -21.9563      1.00000
    137     -21.9419      1.00000
    138     -21.9353      1.00000
    139     -21.9062      1.00000
    140     -21.9022      1.00000
    141     -21.8710      1.00000
    142     -21.8569      1.00000
    143     -21.8383      1.00000
    144     -21.7991      1.00000
    145     -21.7938      1.00000
    146     -21.7649      1.00000
    147     -21.7418      1.00000
    148     -21.7359      1.00000
    149     -21.7129      1.00000
    150     -21.6877      1.00000
    151     -21.6652      1.00000
    152     -21.6379      1.00000
    153     -21.3181      1.00000
    154     -20.7367      1.00000
    155     -20.6747      1.00000
    156     -20.5358      1.00000
    157     -20.4255      1.00000
    158     -20.3805      1.00000
    159     -20.0352      1.00000
    160     -19.9657      1.00000
    161     -19.7987      1.00000
    162     -19.7432      1.00000
    163     -19.6942      1.00000
    164     -19.5272      1.00000
    165     -14.0816      1.00000
    166     -13.2739      1.00000
    167     -13.2268      1.00000
    168     -13.1330      1.00000
    169     -12.9957      1.00000
    170     -12.5820      1.00000
    171     -12.1715      1.00000
    172     -12.1153      1.00000
    173     -12.0661      1.00000
    174     -12.0114      1.00000
    175     -11.7949      1.00000
    176     -11.7893      1.00000
    177     -11.7528      1.00000
    178     -11.5003      1.00000
    179     -11.3860      1.00000
    180     -10.8034      1.00000
    181     -10.7904      1.00000
    182     -10.7707      1.00000
    183     -10.6858      1.00000
    184     -10.4598      1.00000
    185     -10.2854      1.00000
    186     -10.2384      1.00000
    187     -10.1945      1.00000
    188     -10.1358      1.00000
    189     -10.0144      1.00000
    190      -9.9815      1.00000
    191      -9.9317      1.00000
    192      -9.8561      1.00000
    193      -9.7572      1.00000
    194      -9.7327      1.00000
    195      -9.6965      1.00000
    196      -9.5481      1.00000
    197      -9.5194      1.00000
    198      -9.4973      1.00000
    199      -9.3936      1.00000
    200      -9.3393      1.00000
    201      -9.2937      1.00000
    202      -9.2459      1.00000
    203      -9.1503      1.00000
    204      -9.1350      1.00000
    205      -9.0727      1.00000
    206      -9.0199      1.00000
    207      -8.9838      1.00000
    208      -8.9106      1.00000
    209      -8.8933      1.00000
    210      -8.8658      1.00000
    211      -8.8414      1.00000
    212      -8.8289      1.00000
    213      -8.8055      1.00000
    214      -8.7739      1.00000
    215      -8.7127      1.00000
    216      -8.6401      1.00000
    217      -8.5713      1.00000
    218      -8.5313      1.00000
    219      -8.4964      1.00000
    220      -8.4465      1.00000
    221      -8.4252      1.00000
    222      -8.4030      1.00000
    223      -8.2729      1.00000
    224      -8.2195      1.00000
    225      -7.9736      1.00000
    226      -7.9337      1.00000
    227      -7.6166      1.00000
    228      -7.5939      1.00000
    229      -7.3981      1.00000
    230      -7.3715      1.00000
    231      -7.3503      1.00000
    232      -7.3109      1.00000
    233      -7.1609      1.00000
    234      -7.1309      1.00000
    235      -7.0911      1.00000
    236      -7.0311      1.00000
    237      -6.9987      1.00000
    238      -6.9481      1.00000
    239      -6.8321      1.00000
    240      -6.7936      1.00000
    241      -6.7473      1.00000
    242      -6.7059      1.00000
    243      -6.6411      1.00000
    244      -6.6384      1.00000
    245      -6.6080      1.00000
    246      -6.5608      1.00000
    247      -6.5461      1.00000
    248      -6.5150      1.00000
    249      -6.5144      1.00000
    250      -6.4780      1.00000
    251      -6.4752      1.00000
    252      -6.4460      1.00000
    253      -6.4068      1.00000
    254      -6.3855      1.00000
    255      -6.3681      1.00000
    256      -6.3610      1.00000
    257      -6.3406      1.00000
    258      -6.3003      1.00000
    259      -6.2830      1.00000
    260      -6.2649      1.00000
    261      -6.2392      1.00000
    262      -6.1524      1.00000
    263      -6.1230      1.00000
    264      -6.0877      1.00000
    265      -6.0807      1.00000
    266      -5.9548      1.00000
    267      -5.9238      1.00000
    268      -5.8726      1.00000
    269      -5.8516      1.00000
    270      -5.8402      1.00000
    271      -5.8305      1.00000
    272      -5.8109      1.00000
    273      -5.7939      1.00000
    274      -5.7759      1.00000
    275      -5.7354      1.00000
    276      -5.7067      1.00000
    277      -5.6817      1.00000
    278      -5.5818      1.00000
    279      -5.5085      1.00000
    280      -5.4871      1.00000
    281      -5.4820      1.00000
    282      -5.4468      1.00000
    283      -5.4331      1.00000
    284      -5.4214      1.00000
    285      -5.3938      1.00000
    286      -5.3472      1.00000
    287      -5.3439      1.00000
    288      -5.3344      1.00000
    289      -5.3148      1.00000
    290      -5.2940      1.00000
    291      -5.2693      1.00000
    292      -5.2442      1.00000
    293      -5.2340      1.00000
    294      -5.1877      1.00000
    295      -5.1632      1.00000
    296      -5.1469      1.00000
    297      -5.1236      1.00000
    298      -5.1177      1.00000
    299      -5.1029      1.00000
    300      -5.0979      1.00000
    301      -5.0864      1.00000
    302      -5.0743      1.00000
    303      -5.0521      1.00000
    304      -5.0290      1.00000
    305      -5.0155      1.00000
    306      -4.9930      1.00000
    307      -4.9578      1.00000
    308      -4.9400      1.00000
    309      -4.9267      1.00000
    310      -4.8566      1.00000
    311      -4.8478      1.00000
    312      -4.7826      1.00000
    313      -4.7637      1.00000
    314      -4.6919      1.00000
    315      -4.6376      1.00000
    316      -4.6359      1.00000
    317      -4.6166      1.00000
    318      -4.5751      1.00000
    319      -4.5190      1.00000
    320      -4.4949      1.00000
    321      -4.4851      1.00000
    322      -4.4491      1.00000
    323      -4.3806      1.00000
    324      -4.3518      1.00000
    325      -4.3361      1.00000
    326      -4.2962      1.00000
    327      -4.2814      1.00000
    328      -4.2619      1.00000
    329      -4.2130      1.00000
    330      -4.1967      1.00000
    331      -4.1676      1.00000
    332      -4.1523      1.00000
    333      -4.1157      1.00000
    334      -4.0924      1.00000
    335      -4.0716      1.00000
    336      -4.0374      1.00000
    337      -4.0300      1.00000
    338      -4.0203      1.00000
    339      -4.0141      1.00000
    340      -3.9875      1.00000
    341      -3.9762      1.00000
    342      -3.9324      1.00000
    343      -3.9176      1.00000
    344      -3.8942      1.00000
    345      -3.8673      1.00000
    346      -3.8521      1.00000
    347      -3.8321      1.00000
    348      -3.8225      1.00000
    349      -3.7978      1.00000
    350      -3.7926      1.00000
    351      -3.7753      1.00000
    352      -3.7321      1.00000
    353      -3.6929      1.00000
    354      -3.6446      1.00000
    355      -3.6111      1.00000
    356      -3.5957      1.00000
    357      -3.5525      1.00000
    358      -3.5297      1.00000
    359      -3.5057      1.00000
    360      -3.4916      1.00000
    361      -3.4588      1.00000
    362      -3.4369      1.00000
    363      -3.3894      1.00000
    364      -3.3617      1.00000
    365      -3.3395      1.00000
    366      -3.3204      1.00000
    367      -3.2970      1.00000
    368      -3.2479      1.00000
    369      -3.2286      1.00000
    370      -3.1805      1.00000
    371      -3.0289      1.00000
    372      -2.9168      1.00000
    373      -2.8676      1.00000
    374      -2.7602      1.00000
    375      -2.6475      1.00000
    376      -2.6055      1.00000
    377      -2.5914      1.00000
    378      -2.5094      1.00000
    379      -2.1947      1.00000
    380      -2.1120      1.00000
    381      -0.1065      1.00000
    382      -0.0579      1.00000
    383      -0.0375      1.00000
    384      -0.0065      1.00000
    385       0.0422      1.00000
    386       1.1687      1.00000
    387       3.3601      0.00000
    388       4.0385      0.00000
    389       4.1364      0.00000
    390       4.4963      0.00000
    391       4.5021      0.00000
    392       4.6334      0.00000
    393       4.7470      0.00000
    394       4.8396      0.00000
    395       5.0342      0.00000
    396       5.0856      0.00000
    397       5.1409      0.00000
    398       5.2783      0.00000
    399       5.3355      0.00000
    400       5.3524      0.00000
    401       5.4814      0.00000
    402       5.4952      0.00000
    403       5.5757      0.00000
    404       5.5843      0.00000
    405       5.6426      0.00000
    406       5.7351      0.00000
    407       5.8767      0.00000
    408       5.9677      0.00000
    409       5.9999      0.00000
    410       6.1056      0.00000
    411       6.1549      0.00000
    412       6.2402      0.00000
    413       6.2784      0.00000
    414       6.2822      0.00000
    415       6.3429      0.00000
    416       6.3980      0.00000
    417       6.4765      0.00000
    418       6.4929      0.00000
    419       6.5183      0.00000
    420       6.5538      0.00000
    421       6.5931      0.00000
    422       6.6307      0.00000
    423       6.6669      0.00000
    424       6.7283      0.00000
    425       6.7549      0.00000
    426       6.7898      0.00000
    427       6.8017      0.00000
    428       6.8256      0.00000
    429       6.8474      0.00000
    430       6.8846      0.00000
    431       6.8946      0.00000
    432       6.9113      0.00000
    433       6.9359      0.00000
    434       6.9431      0.00000
    435       6.9757      0.00000
    436       7.0045      0.00000
    437       7.0300      0.00000
    438       7.0567      0.00000
    439       7.0760      0.00000
    440       7.1097      0.00000
    441       7.1319      0.00000
    442       7.1690      0.00000
    443       7.1771      0.00000
    444       7.2188      0.00000
    445       7.2371      0.00000
    446       7.2966      0.00000
    447       7.3085      0.00000
    448       7.3288      0.00000
    449       7.3460      0.00000
    450       7.3935      0.00000
    451       7.4118      0.00000
    452       7.4364      0.00000
    453       7.4840      0.00000
    454       7.4994      0.00000
    455       7.5267      0.00000
    456       7.5505      0.00000
    457       7.5875      0.00000
    458       7.6272      0.00000
    459       7.6361      0.00000
    460       7.6553      0.00000
    461       7.6813      0.00000
    462       7.7253      0.00000
    463       7.7493      0.00000
    464       7.7549      0.00000
    465       7.7876      0.00000
    466       7.8092      0.00000
    467       7.8429      0.00000
    468       7.8576      0.00000
    469       7.8746      0.00000
    470       7.9397      0.00000
    471       7.9495      0.00000
    472       7.9717      0.00000
    473       8.0295      0.00000
    474       8.0381      0.00000
    475       8.0745      0.00000
    476       8.1039      0.00000
    477       8.1121      0.00000
    478       8.1440      0.00000
    479       8.1649      0.00000
    480       8.2417      0.00000
    481       8.2491      0.00000
    482       8.2708      0.00000
    483       8.2743      0.00000
    484       8.3057      0.00000
    485       8.3559      0.00000
    486       8.3786      0.00000
    487       8.4385      0.00000
    488       8.4487      0.00000
    489       8.4591      0.00000
    490       8.5181      0.00000
    491       8.5793      0.00000
    492       8.5897      0.00000
    493       8.6112      0.00000
    494       8.6522      0.00000
    495       8.6897      0.00000
    496       8.7441      0.00000
    497       8.7517      0.00000
    498       8.7707      0.00000
    499       8.7943      0.00000
    500       8.8241      0.00000
    501       8.8402      0.00000
    502       8.8830      0.00000
    503       8.9084      0.00000
    504       8.9266      0.00000
    505       8.9451      0.00000
    506       8.9644      0.00000
    507       8.9786      0.00000
    508       9.0167      0.00000
    509       9.0602      0.00000
    510       9.1271      0.00000
    511       9.1644      0.00000
    512       9.1937      0.00000
    513       9.2351      0.00000
    514       9.2620      0.00000
    515       9.2883      0.00000
    516       9.3083      0.00000
    517       9.3149      0.00000
    518       9.3847      0.00000
    519       9.3899      0.00000
    520       9.4673      0.00000
 Fermi energy:         1.7341742546

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1673      1.00000
      2    -140.1356      1.00000
      3    -139.8629      1.00000
      4    -139.7185      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
-79.945  15.970 -16.250  -0.008   0.010   0.009  -0.008   0.009
 15.970   3.731  -6.564   0.009  -0.001  -0.005   0.010  -0.000
-16.250  -6.564  15.480  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.920  -0.003   0.004 -63.580  -0.002
  0.010  -0.001   0.002  -0.003 -72.973  -0.009  -0.002 -63.627
  0.009  -0.005   0.006   0.004  -0.009 -72.929   0.003  -0.008
 -0.008   0.010  -0.004 -63.580  -0.002   0.003 -55.490  -0.002
  0.009  -0.000   0.002  -0.002 -63.627  -0.008  -0.002 -55.531
  0.008  -0.005   0.005   0.003  -0.008 -63.589   0.002  -0.006
 -0.040  -0.017   0.055   8.758  -0.001   0.004   5.153  -0.001
 -0.001  -0.004   0.012  -0.001   8.743  -0.006  -0.001   5.153
  0.016   0.006  -0.008   0.004  -0.006   8.761   0.010  -0.005
  0.001  -0.003  -0.038   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.010   0.005   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.011   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.005
 -0.008  -0.005   0.040  -0.023  -0.000   0.001  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.001  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.002  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.913  15.930 -16.246   0.012   0.011  -0.004   0.012   0.009
 15.930   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.246  -6.500  15.865   0.040   0.004  -0.022   0.023   0.004
  0.012  -0.002   0.040 -72.830  -0.002   0.016 -63.499  -0.001
  0.011  -0.001   0.004  -0.002 -72.849  -0.004  -0.001 -63.532
 -0.004   0.003  -0.022   0.016  -0.004 -72.827   0.004  -0.004
  0.012  -0.003   0.023 -63.499  -0.001   0.004 -55.415  -0.000
  0.009  -0.000   0.004  -0.001 -63.532  -0.004  -0.000 -55.456
 -0.005   0.004  -0.011   0.004  -0.004 -63.507  -0.004  -0.003
  0.021   0.003  -0.049   8.694  -0.008   0.101   5.088  -0.008
  0.002  -0.003   0.008  -0.008   8.850   0.003  -0.008   5.262
 -0.019  -0.006   0.040   0.101   0.003   8.801   0.111   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.003  -0.010  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.033   0.005  -0.000   0.014   0.007  -0.000
 -0.087   0.027   0.117   0.012   0.001   0.000   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.000   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.040   0.014   0.061   0.002   0.001  -0.005   0.002   0.000
  0.156   0.065  -0.032  -0.032  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.023
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.008   0.012  -0.001
 -0.000  -0.002   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.113   0.032   0.019  -0.121  -0.034  -0.021   0.005   0.001  -0.001   0.239  -0.013   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.113  -0.003   2.674   0.018  -0.374  -0.735  -0.018   0.399   0.020   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.018   2.032  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.374  -0.007   2.261   0.399   0.008  -0.295  -0.010  -0.000   0.009   0.073  -0.004   0.038   0.020
 -0.001  -0.121   0.003  -0.735  -0.018   0.399   0.804   0.019  -0.426  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.021  -0.002   0.399   0.008  -0.295  -0.426  -0.009   0.335   0.011   0.000  -0.009  -0.079   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.079   0.005   0.073   0.086  -0.006  -0.079  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.042  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.135  -0.000  -0.037   0.009   0.060   0.041  -0.009  -0.065  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.005   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.424   0.015  -0.206  -0.463  -0.016   0.225   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.113  -0.274  -0.012   0.129   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.129   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.274  -0.012   0.129   0.305   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.129   0.006  -0.071  -0.148  -0.007   0.077   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.115   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.007  -0.004  -0.000  -0.000   0.035  -0.002   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
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  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2626: real time      0.2633
    STRESS:  cpu time      2.8441: real time      2.8508
    FORCOR:  cpu time      0.4466: real time      0.4476
    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   963.18565   963.18565   963.18565
  Ewald    -952.32701  -745.07614 -1919.73045   896.26883   376.22942   436.09575
  Hartree 22223.75047 22334.64638 21277.35937   889.94210   356.01675   378.47500
  E(xc)   -4580.77083 -4580.87313 -4580.17189     0.29593    -0.18943     0.26957
  Local  -36628.69251-36941.88810-34720.17163 -1795.25505  -727.57517  -813.07264
  n-local   426.30067   429.37306   418.29027    -1.59580     9.31760     2.30179
  augment  3761.20859  3759.39485  3762.58000     2.49113    -0.65129     0.37773
  Kinetic 14787.08962 14780.83537 14798.31188     7.80801   -13.17384    -4.50231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25534    -0.40206    -0.34679    -0.04486    -0.02596    -0.05511
  in kB      -0.17214    -0.27105    -0.23380    -0.03024    -0.01750    -0.03715
  external pressure =       -0.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.53
      direct lattice vectors                 reciprocal lattice vectors
    13.717440263  0.082953516  0.028302131     0.072647366  0.041874186 -0.000336112
    -6.792179861 11.783948074  0.027533281    -0.000510717  0.084567608 -0.000333706
     0.034342072  0.058021756 14.651297257    -0.000139374 -0.000239812  0.068254618

  length of vectors
    13.717720280 13.601319699 14.651452393     0.083852252  0.084569809  0.068255182


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.786E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.164E+01 0.662E+01 0.841E+00
   -.471E+02 0.198E+03 -.284E+03   0.490E+02 -.193E+03 0.286E+03   -.192E+01 -.500E+01 -.147E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.516E+01 -.841E+01 -.218E+01
   0.252E+03 -.155E+03 0.156E+03   -.257E+03 0.146E+03 -.159E+03   0.532E+01 0.826E+01 0.209E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.358E+01 0.525E+01 -.846E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.312E+01 0.751E+01 -.169E+01
   0.301E+03 -.955E+02 0.280E+03   -.304E+03 0.893E+02 -.278E+03   0.322E+01 0.619E+01 -.237E+01
   -.115E+03 -.113E+03 -.422E+03   0.116E+03 0.120E+03 0.423E+03   -.175E+01 -.611E+01 -.660E+00
   -.278E+03 0.159E+03 -.174E+03   0.281E+03 -.152E+03 0.173E+03   -.301E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.813E+02   0.189E+03 0.115E+03 -.805E+02   0.446E+00 0.169E+01 -.788E+00
   0.284E+03 -.426E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.199E-01 0.229E+00 -.426E+00
   -.611E+02 0.130E+03 0.664E+02   0.583E+02 -.132E+03 -.689E+02   0.278E+01 0.225E+01 0.244E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.387E+00 -.432E+00 0.712E+00
   0.703E+02 -.189E+03 -.151E+03   -.661E+02 0.193E+03 0.154E+03   -.426E+01 -.344E+01 -.312E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.120E+03 0.129E+03   -.886E+00 -.145E+01 0.112E+01
   -.520E+02 0.284E+03 0.185E+03   0.457E+02 -.282E+03 -.189E+03   0.622E+01 -.189E+01 0.350E+01
   -.510E+02 -.364E+03 0.393E+03   0.531E+02 0.360E+03 -.389E+03   -.214E+01 0.434E+01 -.396E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.210E+01 0.600E+00 -.765E+01
   0.376E+01 0.356E+03 0.247E+03   -.552E+01 -.347E+03 -.249E+03   0.176E+01 -.852E+01 0.136E+01
   0.381E+01 -.360E+03 -.267E+03   -.246E+01 0.353E+03 0.268E+03   -.134E+01 0.681E+01 -.454E+00
   0.205E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.269E+01 -.573E+00 0.760E+01
   0.721E+01 -.308E+03 -.987E+02   -.851E+00 0.305E+03 0.102E+03   -.634E+01 0.289E+01 -.343E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.993E+02   0.390E+01 -.270E+01 0.863E+01
   -.134E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.840E+02   -.219E+00 -.509E+00 -.374E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.904E-02 0.162E+01 -.463E+01
   0.150E+03 0.394E+02 -.112E+03   -.154E+03 -.397E+02 0.110E+03   0.351E+01 0.354E+00 0.264E+01
   0.137E+03 0.490E+02 -.459E+02   -.139E+03 -.471E+02 0.420E+02   0.239E+01 -.198E+01 0.408E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.258E+01
   -.156E+02 -.161E+03 -.955E+01   0.169E+02 0.160E+03 0.130E+02   -.136E+01 0.135E+01 -.356E+01
   -.970E+02 0.730E+02 -.825E+02   0.965E+02 -.726E+02 0.822E+02   0.528E+00 -.410E+00 0.314E+00
   0.790E+02 0.151E+03 0.140E+03   -.805E+02 -.150E+03 -.144E+03   0.154E+01 -.507E+00 0.470E+01
   -.128E+03 -.389E+02 0.781E+02   0.130E+03 0.378E+02 -.742E+02   -.217E+01 0.117E+01 -.409E+01
   0.100E+02 0.131E+03 0.125E+03   -.103E+02 -.129E+03 -.129E+03   0.299E+00 -.168E+01 0.457E+01
   0.315E+01 0.922E+02 0.558E+02   -.314E+01 -.928E+02 -.562E+02   -.312E-01 0.588E+00 0.413E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.359E+01 -.338E+00 -.263E+01
   0.987E+02 -.770E+02 0.618E+02   -.980E+02 0.767E+02 -.615E+02   -.715E+00 0.276E+00 -.313E+00
   -.924E+02 0.203E+02 0.398E+02   0.906E+02 -.222E+02 -.367E+02   0.186E+01 0.200E+01 -.319E+01
   -.163E+03 0.158E+02 -.226E+03   0.167E+03 -.409E+02 0.240E+03   -.401E+01 0.252E+02 -.145E+02
   -.134E+03 0.233E+01 -.297E+03   0.134E+03 -.310E+02 0.312E+03   -.761E+00 0.288E+02 -.153E+02
   0.211E+03 -.131E+03 -.356E+03   -.203E+03 0.143E+03 0.383E+03   -.774E+01 -.114E+02 -.262E+02
   -.244E+03 -.234E+02 0.253E+03   0.265E+03 0.246E+02 -.261E+03   -.212E+02 -.113E+01 0.755E+01
   0.260E+03 -.444E+02 0.306E+03   -.269E+03 0.732E+02 -.316E+03   0.861E+01 -.289E+02 0.109E+02
   0.152E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.976E+01 0.102E+01
   0.453E+02 -.202E+03 -.264E+03   -.247E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.198E+02 0.208E+03   -.155E+03 0.443E+02 -.223E+03   0.269E+01 -.246E+02 0.157E+02
   0.127E+03 -.284E+01 0.298E+03   -.128E+03 0.318E+02 -.314E+03   0.109E+01 -.291E+02 0.162E+02
   -.143E+03 0.275E+02 -.599E+02   0.149E+03 -.571E+02 0.650E+02   -.575E+01 0.297E+02 -.510E+01
   -.218E+03 0.215E+02 0.184E+03   0.238E+03 -.183E+02 -.185E+03   -.199E+02 -.326E+01 0.101E+01
   0.231E+03 -.770E+02 -.149E+03   -.250E+03 0.761E+02 0.146E+03   0.190E+02 0.883E+00 0.323E+01
   -.149E+03 0.145E+03 0.270E+03   0.139E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.251E+02 -.210E+03   -.235E+03 -.261E+02 0.218E+03   0.212E+02 0.973E+00 -.792E+01
   -.313E+02 0.209E+03 0.252E+03   0.103E+02 -.225E+03 -.274E+03   0.211E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.132E+03   0.271E+02 -.102E+02 -.364E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.802E+02   0.182E+03 0.308E+03 -.723E+02   0.749E+01 -.297E+02 -.795E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.769E+01 -.332E+02 -.584E+01
   0.402E+03 -.554E+02 -.322E+02   -.430E+03 0.414E+02 0.458E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.127E+02 -.120E+02
   -.813E+02 -.365E+03 0.237E+03   0.662E+02 0.392E+03 -.237E+03   0.151E+02 -.273E+02 0.486E-01
   0.388E+03 -.181E+03 0.246E+02   -.415E+03 0.181E+03 -.949E+01   0.271E+02 0.595E+00 -.151E+02
   -.179E+03 0.140E+03 -.244E+03   0.189E+03 -.148E+03 0.255E+03   -.997E+01 0.845E+01 -.111E+02
   0.409E+03 -.185E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.465E+01 -.840E+01
   -.643E+02 0.287E+03 0.314E+02   0.850E+02 -.292E+03 -.160E+02   -.207E+02 0.468E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.201E+03 0.334E+03 -.184E+03   0.119E+02 -.124E+02 0.118E+02
   -.347E+03 0.245E+03 -.888E+02   0.378E+03 -.243E+03 0.773E+02   -.314E+02 -.156E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.175E+03 0.252E+03 -.206E+03   0.683E+01 -.106E+02 0.141E+02
   0.659E+02 -.283E+03 -.572E+02   -.865E+02 0.287E+03 0.427E+02   0.207E+02 -.414E+01 0.146E+02
   -.410E+03 0.521E+02 0.117E+02   0.437E+03 -.377E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.209E+02   0.412E+03 -.205E+03 -.378E+02   -.271E+02 0.812E-01 0.170E+02
   0.183E+03 0.341E+03 -.472E+02   -.167E+03 -.369E+03 0.468E+02   -.162E+02 0.276E+02 0.380E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.774E+01 0.314E+02 0.592E+01
   0.161E+03 0.307E+03 -.520E+02   -.152E+03 -.340E+03 0.473E+02   -.852E+01 0.326E+02 0.463E+01
   0.697E+02 -.141E+03 -.331E+03   -.480E+02 0.148E+03 0.355E+03   -.219E+02 -.622E+01 -.239E+02
   0.514E+02 -.222E+03 -.365E+03   -.284E+02 0.233E+03 0.386E+03   -.231E+02 -.109E+02 -.210E+02
   0.844E+02 0.102E+03 -.335E+03   -.951E+02 -.802E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.199E+02 0.277E+03 0.360E+03   -.362E+01 -.293E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.142E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.878E+02 0.106E+03 0.292E+03   0.668E+02 -.112E+03 -.317E+03   0.211E+02 0.603E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.878E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.888E+02 -.346E+03   -.122E+02 0.205E+02 0.186E+02
   -.375E+01 -.293E+03 -.245E+03   0.263E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.508E+02 0.247E+03 0.348E+03   0.277E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.887E+02 0.400E+03   -.232E+03 0.859E+02 -.422E+03   0.119E+02 0.282E+01 0.217E+02
   -.658E+02 0.371E+02 -.492E+03   0.734E+02 -.352E+02 0.513E+03   -.757E+01 -.193E+01 -.207E+02
   0.209E+03 -.776E+02 0.345E+03   -.219E+03 0.757E+02 -.360E+03   0.104E+02 0.191E+01 0.151E+02
   0.188E+03 -.251E+02 0.280E+03   -.184E+03 0.456E+02 -.302E+03   -.380E+01 -.206E+02 0.225E+02
   -.184E+03 0.169E+02 -.300E+03   0.179E+03 -.366E+02 0.323E+03   0.449E+01 0.197E+02 -.228E+02
   -.235E+03 0.989E+02 -.377E+03   0.247E+03 -.962E+02 0.400E+03   -.120E+02 -.263E+01 -.224E+02
   0.135E+03 -.245E+03 -.979E+02   -.140E+03 0.258E+03 0.777E+02   0.439E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.210E+03   -.141E+03 0.303E+03 0.203E+03   0.560E+01 -.169E+02 0.750E+01
   0.147E+03 0.282E+03 -.707E+02   -.147E+03 -.298E+03 0.447E+02   0.589E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.600E+02   0.323E+03 0.232E+03 -.672E+02   -.176E+02 -.128E+00 0.719E+01
   0.171E+03 0.362E+03 0.159E+02   -.175E+03 -.388E+03 -.395E+02   0.434E+01 0.260E+02 0.237E+02
   0.978E+02 0.275E+03 -.506E+02   -.974E+02 -.298E+03 0.281E+02   -.459E+00 0.234E+02 0.226E+02
   -.379E+03 0.796E+02 -.102E+03   0.404E+03 -.878E+02 0.838E+02   -.255E+02 0.821E+01 0.183E+02
   -.427E+03 0.508E+02 0.123E+03   0.444E+03 -.549E+02 -.130E+03   -.173E+02 0.413E+01 0.677E+01
   0.812E+02 -.374E+03 -.140E+03   -.790E+02 0.398E+03 0.133E+03   -.225E+01 -.241E+02 0.788E+01
   0.405E+03 -.593E+02 -.108E+03   -.423E+03 0.635E+02 0.115E+03   0.182E+02 -.422E+01 -.724E+01
   0.217E+02 0.340E+03 0.189E+03   -.221E+02 -.357E+03 -.181E+03   0.409E+00 0.172E+02 -.764E+01
   0.543E+03 -.616E+01 -.397E+02   -.568E+03 0.853E+01 0.466E+02   0.256E+02 -.236E+01 -.695E+01
   0.377E+03 -.704E+02 0.727E+02   -.402E+03 0.777E+02 -.542E+02   0.251E+02 -.730E+01 -.186E+02
   -.136E+03 0.231E+03 0.661E+02   0.138E+03 -.244E+03 -.456E+02   -.288E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.599E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.290E+01   0.168E+03 0.397E+03 0.265E+02   -.425E+01 -.273E+02 -.237E+02
   -.857E+02 -.282E+03 -.204E+01   0.855E+02 0.306E+03 0.249E+02   0.234E+00 -.243E+02 -.229E+02
   -.157E+03 -.275E+03 0.907E+02   0.157E+03 0.291E+03 -.646E+02   -.109E+00 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.922E+01 0.189E+00 -.509E+01   -.540E-12 -.568E-12 -.176E-11   0.894E+01 -.375E-01 0.545E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87427      5.85509      9.74904         0.019883      0.000499     -0.005214
      1.55231      5.21138     11.33482        -0.000179      0.008818     -0.005419
      8.40111      1.30975      6.44423         0.005037     -0.004231      0.000291
     -1.48091     10.64306      8.25645         0.002004     -0.008620     -0.001265
      5.40349      6.71397      3.31649        -0.001574      0.000314      0.005628
     -3.00394      7.97543      8.14555         0.001458     -0.001674      0.008767
      3.74638      4.05202      3.36530        -0.008268      0.003574      0.005698
      3.17766      7.83594     11.28212        -0.007161     -0.010681     -0.014904
      9.91106      3.97027      6.58229        -0.001844     -0.001055      0.005183
     -3.63114     11.81834     13.14198        -0.004647     -0.006346      0.007898
     -1.51139      2.73664     13.06441        -0.011484     -0.001643     -0.001976
      5.39329      9.15980     13.17147         0.000168      0.001281     -0.014327
      8.45979      9.18798      1.63156         0.005222     -0.001920     -0.006302
      1.57324      2.77055      1.45091        -0.000506     -0.002987     -0.000839
     10.59175      0.09772      1.55091         0.001110      0.008143     -0.003026
     -1.50782      5.24278      8.20041        -0.003743      0.009209     -0.004254
      3.12030      7.82553      8.21047         0.000563      0.008836      0.011008
      9.97114      3.92348      3.41873        -0.002684     -0.009110      0.003875
      5.29201      1.31867      3.41188         0.000384      0.002397     -0.008437
      1.66473     10.61493     11.25274         0.009573      0.003598     -0.012817
     -3.02205      8.00141     11.29604        -0.009399      0.000554     -0.009247
      8.41341      6.70081      6.51220         0.017752     -0.005709     -0.011047
      3.74530      4.08326      6.36908         0.017124      0.006078      0.001537
     -1.49315      2.67728      1.61119         0.009050     -0.011910     -0.012405
     -1.41507     10.69881     11.38310         0.014111      0.004349     -0.002156
     -1.46200      5.26772     11.40672         0.004798     -0.014512      0.011621
      5.34074      1.30740      6.49191         0.004132     -0.000660     -0.000325
      5.40046      9.13920      1.63294         0.002908     -0.000881     -0.008838
      5.38239      6.78126      6.37914         0.006754     -0.006027     -0.003562
     -3.68127     11.77205      1.54449        -0.003497      0.003706      0.013044
      1.51163      5.18451      8.20937        -0.006846      0.001919      0.007927
      1.58089     10.65114      8.19898         0.006888     -0.002555     -0.004355
      8.37151      1.23457      3.31065        -0.006596     -0.005042      0.003279
      8.45781      9.23285     13.07818        -0.008907     -0.000761      0.007110
      8.41593      6.65071      3.29113        -0.001931      0.000520     -0.000881
     10.63599      0.14732     13.13811         0.007926      0.005392     -0.014822
      1.53934      2.76595     12.99246        -0.003399      0.011368     -0.000223
     11.76175      1.32225      1.92739         0.005326      0.016878      0.006431
     -1.87975      9.29535     11.69193        -0.004166     -0.003938      0.009634
      0.03238      5.44026     11.88351        -0.022124      0.001096     -0.004469
     -1.81476      6.91183      7.96969        -0.021073      0.022767      0.010976
      1.84273      6.65584      7.97764         0.017202      0.010822     -0.004526
      6.83370      1.56114      6.85762         0.008904      0.008425      0.000224
      4.92687     10.85476     13.16255        -0.002896      0.005371      0.010619
      6.80060      9.47841      2.12595         0.000779     -0.002726     -0.001197
     -4.77054     10.57300     12.73786        -0.004097     -0.015731     -0.004579
      8.82367      2.63991      2.98773         0.003852     -0.004753     -0.000929
      4.99734      5.31437      6.47007         0.008850      0.019479      0.003778
      4.94649      2.97533      3.38035         0.015786     -0.028941      0.013220
      2.04036      8.96072     11.16343        -0.006827     -0.010461      0.003094
      0.09039     10.37060      7.84228         0.022374      0.007293      0.011737
      8.72737      5.03588      6.75892         0.002489     -0.008222     -0.013307
      0.12997      2.42055     12.52757        -0.006100     -0.004390      0.002075
      2.03892      1.07431      1.48485         0.001195     -0.001875     -0.010302
      6.92824      6.44828      2.79796         0.011542      0.001842      0.004823
     11.34697      3.76010      2.36874        -0.006389      0.001240      0.004020
     -2.27309     11.74890     12.05528        -0.000658      0.004075      0.003128
     -2.07294      4.14769     12.23151         0.008030     -0.000916      0.003967
     11.14374      4.19782      7.55427        -0.015529     -0.002208     -0.011212
      4.32186      7.70010      6.96739        -0.011342      0.002036      0.007918
      4.84223      0.25117      7.50890        -0.009257      0.005506      0.009757
      4.31974      8.17152     12.32326         0.010519      0.008600      0.013072
      4.81264      8.00748      2.51978        -0.001312      0.001696      0.003327
      4.25075      0.33055      2.45842        -0.008059      0.002102     -0.009004
     -4.23895      7.74600      7.17081         0.010463     -0.008974      0.006509
      2.12275      3.86362     12.05173         0.002736     -0.018290      0.003898
      2.67443      3.78266      2.22388         0.003659     -0.001443      0.008006
      2.70097     11.57369     12.23158         0.010616     -0.008609      0.015886
      9.01607      7.78548      2.47709        -0.007788      0.003365     -0.006083
      2.07980     11.68148      7.16035        -0.014158      0.001449      0.006735
      2.55707      4.26112      7.62340        -0.007835      0.007446      0.015381
     -4.37869      8.11932     12.36971        -0.003469      0.012968      0.007833
      9.25461      0.18679      2.66100        -0.006260      0.009196      0.011168
     -0.05379      2.83332      2.07201        -0.002182     -0.001292     -0.000255
      0.02856     10.89648     11.78220         0.000988      0.001760      0.008456
     -2.16157      6.55811     11.74213        -0.001776      0.010255     -0.001503
      0.14170      4.86163      7.68028        -0.004963     -0.004192     -0.002028
      2.37582      9.39809      7.99052        -0.007654      0.008776      0.003706
      4.56274      2.56108      6.72729         0.006683     -0.024878     -0.004615
      7.02864      9.08824     12.57946         0.006920      0.000566      0.001902
      4.47780     10.31674      1.82462        -0.002045     -0.007013     -0.006908
      2.45505      1.57921     12.83101        -0.000884      0.012914      0.006950
      9.14622      5.37901      2.94814        -0.003138      0.000520      0.001685
      6.73606      7.05381      6.98001        -0.017845     -0.003230     -0.002559
      6.93604      0.99719      2.90525        -0.001154      0.003058      0.003437
     -2.36859      9.46642      7.74224        -0.010846     -0.014202      0.011372
      2.44505      6.44486     11.74644         0.010403      0.000473     -0.003923
      4.45833      5.49866      3.02722        -0.008640      0.000953      0.005315
     11.23481      1.46026     12.65026        -0.005010     -0.005737      0.009061
     -4.30241     10.47192      2.04227         0.004585      0.006885     -0.004028
      9.28477      2.47677      6.98362        -0.001483      0.006144     -0.001595
     -1.59600      2.95055      0.11059        -0.002183     -0.009828      0.004645
     -1.53576     10.96522      9.84165        -0.004246      0.000936     -0.020061
     -1.45378      4.92163      9.94569        -0.000122     -0.000579      0.007107
      3.80720      7.59213      9.78624         0.005316     -0.003659     -0.010495
      5.24158      0.73464      5.09878        -0.003163      0.004370     -0.013698
      5.41154      8.62725      0.20999        -0.000676     -0.007001      0.003919
     -3.11406     11.57975      0.12964        -0.004808     -0.010570      0.011015
     10.37737      3.83701      5.05111        -0.002818     -0.002399      0.006039
      5.44435      7.18555      4.86622         0.000981     -0.006900     -0.012687
     -3.47354      8.10308      9.67492         0.009089      0.002688     -0.013183
      1.51312      4.90281      9.74982         0.010585      0.003294     -0.004550
      3.05971      4.13086      4.81694        -0.005106      0.008853     -0.025958
     10.07666      0.31761     14.55821         0.004567      0.002092     -0.016198
      8.52464      8.98761     14.58377         0.002941      0.010463     -0.001736
      8.48320      0.99769      4.85780         0.002869      0.007451      0.000414
      1.68761     11.24474      9.58225        -0.006961     -0.009863     -0.012658
      1.53447      3.30776     14.40404        -0.001619      0.001035      0.007971
      8.39510      6.98925      4.75438        -0.005769      0.001452     -0.012183
 -----------------------------------------------------------------------------------
    total drift:                               -0.275175      0.151924      0.358921


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97217856 eV

  energy  without entropy=    -1008.97217856  energy(sigma->0) =    -1008.97217856
 
 d Force = 0.4804276E-05[ 0.990E-06, 0.862E-05]  d Energy = 0.2502200E-04-0.202E-04
 d Force =-0.2760264E+00[-0.276E+00,-0.276E+00]  d Ewald  =-0.2757753E+00-0.251E-03


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


    POTLOK:  cpu time      2.3243: real time      2.3298


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


 stress matrix after NEB project (eV)
     -0.25534     -0.04251     -0.05511
     -0.04486     -0.40206     -0.02824
     -0.05499     -0.02596     -0.34679
  FORCES: max atom, RMS     0.035518    0.014366
  FORCE total and by dimension    0.149987    0.028941
  Stress total and by dimension    0.598722    0.402058


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45309.29 KBytes
  max/ min on nodes  :       1551.16        991.73

    ORTHCH:  cpu time      0.1661: real time      0.1665
    POTLOK:  cpu time      2.3242: real time      2.3297
    EDDIAG:  cpu time      0.5018: real time      0.5030
     LOOP+:  cpu time     36.2379: real time     36.3259


--------------------------------------- Ionic step       18  -------------------------------------------




--------------------------------------- Iteration     18(   1)  ---------------------------------------


    TRIAL :  cpu time      2.9746: real time      2.9816
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9822: real time      2.9893

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) :-0.1940217E-03  (-0.2179295E-02)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3372279 magnetization       0.0572354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65837.70207881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43457211
  PAW double counting   =     84554.27967815   -91988.55105260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.34552984
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97237207 eV

  energy without entropy =    -1008.97237207  energy(sigma->0) =    -1008.97237207


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




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


    TRIAL :  cpu time      3.0603: real time      3.0676
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0616: real time      3.0689

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.6766798E-04  (-0.6766894E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3372279 magnetization       0.0572354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65837.70207881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43457211
  PAW double counting   =     84554.27967815   -91988.55105260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.34559751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97243974 eV

  energy without entropy =    -1008.97243974  energy(sigma->0) =    -1008.97243974


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




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


    TRIAL :  cpu time      2.5181: real time      2.5241
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5191: real time      2.5254

 eigenvalue-minimisations  :  2500
 total energy-change (2. order) :-0.5280308E-05  (-0.5281430E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3372279 magnetization       0.0572354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65837.70207881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43457211
  PAW double counting   =     84554.27967815   -91988.55105260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.34560279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97244502 eV

  energy without entropy =    -1008.97244502  energy(sigma->0) =    -1008.97244502


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




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


    TRIAL :  cpu time      1.7640: real time      1.7681
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7650: real time      1.7695

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.4699541E-06  (-0.4694128E-06)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3372279 magnetization       0.0572354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65837.70207881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43457211
  PAW double counting   =     84554.27967815   -91988.55105260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.34560326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97244549 eV

  energy without entropy =    -1008.97244549  energy(sigma->0) =    -1008.97244549


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7219: real time      1.7260
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      1.8826: real time      1.8872

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2099987E-06  (-0.2090487E-06)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3377005 magnetization       0.0575395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65837.70207881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43457211
  PAW double counting   =     84554.27967815   -91988.55105260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.34560347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97244570 eV

  energy without entropy =    -1008.97244570  energy(sigma->0) =    -1008.97244570


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5563: real time      0.5576
    SETDIJ:  cpu time      1.7867: real time      1.7909
    TRIAL :  cpu time      1.8767: real time      1.8814
    CORREC:  cpu time      3.1740: real time      3.1818
    CHARGE:  cpu time      0.1718: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.5663: real time      7.5851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1891229E-03  (-0.2450826E-04)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3389580 magnetization       0.0575743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65834.57011073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26509312
  PAW double counting   =     84561.60975341   -91995.96625785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.22277344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97225658 eV

  energy without entropy =    -1008.97225658  energy(sigma->0) =    -1008.97225658


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5039: real time      0.5051
    SETDIJ:  cpu time      1.7981: real time      1.8024
    TRIAL :  cpu time      1.9164: real time      1.9212
    CORREC:  cpu time      2.7295: real time      2.7359
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.1127: real time      7.1299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2198984E-04  ( 0.3257961E-04)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3394294 magnetization       0.0576098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65834.85646045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27737882
  PAW double counting   =     84561.79568987   -91996.26698531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.83394042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97227857 eV

  energy without entropy =    -1008.97227857  energy(sigma->0) =    -1008.97227857


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5503: real time      0.5516
    SETDIJ:  cpu time      1.8293: real time      1.8336
    TRIAL :  cpu time      1.8816: real time      1.8863
    CORREC:  cpu time      3.2563: real time      3.2643
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.6751: real time      7.6938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2367950E-04  (-0.8929809E-05)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3392082 magnetization       0.0574880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65835.20460679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29838556
  PAW double counting   =     84561.28098200   -91995.74038668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.51871525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97230225 eV

  energy without entropy =    -1008.97230225  energy(sigma->0) =    -1008.97230225


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4868: real time      0.4879
    SETDIJ:  cpu time      1.8565: real time      1.8609
    TRIAL :  cpu time      1.9095: real time      1.9143
    CORREC:  cpu time      3.2381: real time      3.2460
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.6580: real time      7.6770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6962087E-05  (-0.1579418E-04)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3402293 magnetization       0.0575169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65835.20491471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30335747
  PAW double counting   =     84560.62265370   -91994.97461849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.63082611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97230921 eV

  energy without entropy =    -1008.97230921  energy(sigma->0) =    -1008.97230921


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5167: real time      0.5180
    SETDIJ:  cpu time      1.8166: real time      1.8209
    TRIAL :  cpu time      1.8738: real time      1.8785
    CORREC:  cpu time      2.7246: real time      2.7310
    CHARGE:  cpu time      0.1560: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.0888: real time      7.1060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1422677E-04  ( 0.5682505E-05)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3405308 magnetization       0.0575437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65835.41461676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31198929
  PAW double counting   =     84560.79200061   -91995.23603817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.33769733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97232344 eV

  energy without entropy =    -1008.97232344  energy(sigma->0) =    -1008.97232344


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4910: real time      0.4922
    SETDIJ:  cpu time      1.8711: real time      1.8756
    TRIAL :  cpu time      1.8752: real time      1.8799
    CORREC:  cpu time      3.2223: real time      3.2301
    EDDIAG:  cpu time      0.5004: real time      0.5016
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      8.1161: real time      8.1361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6098475E-05  (-0.2965562E-05)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3402341 magnetization       0.0574899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.26424432
  Ewald energy   TEWEN  =     -3616.62904700
  -Hartree energ DENC   =    -65835.54300948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31930259
  PAW double counting   =     84560.61222104   -91995.05611023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.21677239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97232953 eV

  energy without entropy =    -1008.97232953  energy(sigma->0) =    -1008.97232953


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


  average scaling for gradient   0.6860


 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 -86.1409       2 -53.9215       3 -54.1883       4 -54.2202       5 -53.7726
       6 -51.7229       7 -51.9334       8 -52.4394       9 -51.6637      10-106.0020
      11-105.8999      12-105.5100      13-105.8895      14-105.4031      15-106.0252
      16-104.7438      17-106.0143      18-105.3460      19-105.6688      20-105.8163
      21-105.3339      22-104.7915      23-105.6307      24 -84.8976      25 -85.5241
      26 -85.1859      27 -86.0284      28 -85.4180      29 -85.2342      30 -85.0284
      31 -85.2612      32 -86.1278      33 -85.5058      34 -84.9014      35 -85.2007
      36 -85.0676      37 -85.4153      38-125.2991      39-125.5234      40-126.2099
      41-123.5365      42-125.4844      43-126.8083      44-125.2919      45-125.5743
      46-125.3006      47-125.4956      48-125.3901      49-123.9453      50-124.3078
      51-126.8653      52-123.4775      53-125.5626      54-125.2534      55-126.2212
      56-125.0558      57-125.5793      58-125.3397      59-123.4228      60-125.4855
      61-126.7369      62-124.1529      63-126.2368      64-125.3406      65-123.4547
      66-126.2713      67-123.8144      68-125.4183      69-125.3604      70-126.7833
      71-125.3955      72-125.0525      73-125.6026      74-125.0503      75-125.5783
      76-125.3128      77-125.0518      78-126.0722      79-125.8749      80-125.0807
      81-125.6647      82-125.6549      83-125.3082      84-125.0637      85-125.5178
      86-125.0986      87-125.2981      88-125.0754      89-125.2925      90-125.2790
      91-125.0715      92-125.2942      93-126.6227      94-125.1600      95-124.8807
      96-125.8895      97-125.4663      98-125.3271      99-123.6725     100-126.1893
     101-123.6798     102-126.3183     103-123.7577     104-125.3503     105-125.3033
     106-126.5993     107-125.9630     108-125.4170     109-125.1624
 
 
 
 E-fermi :   1.7361     XC(G=0):  -6.4999     alpha+bet : -5.9179

 Fermi energy:         1.7360510243

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1671      1.00000
      2    -140.1344      1.00000
      3    -139.8679      1.00000
      4    -139.7173      1.00000
      5    -138.3758      1.00000
      6    -137.8685      1.00000
      7    -137.6567      1.00000
      8    -137.5999      1.00000
      9    -113.5362      1.00000
     10    -106.8499      1.00000
     11    -106.8410      1.00000
     12    -106.8261      1.00000
     13    -106.7230      1.00000
     14    -106.7139      1.00000
     15    -106.6403      1.00000
     16    -106.4924      1.00000
     17    -106.4548      1.00000
     18    -106.3338      1.00000
     19    -106.2257      1.00000
     20    -106.1700      1.00000
     21    -106.1567      1.00000
     22    -105.6149      1.00000
     23    -105.5668      1.00000
     24     -94.4196      1.00000
     25     -94.3993      1.00000
     26     -94.3842      1.00000
     27     -94.3705      1.00000
     28     -94.3367      1.00000
     29     -94.3027      1.00000
     30     -94.1095      1.00000
     31     -94.0980      1.00000
     32     -94.0522      1.00000
     33     -93.9557      1.00000
     34     -93.9452      1.00000
     35     -93.9005      1.00000
     36     -92.6157      1.00000
     37     -92.5913      1.00000
     38     -92.5685      1.00000
     39     -92.1182      1.00000
     40     -92.0720      1.00000
     41     -92.0599      1.00000
     42     -91.9176      1.00000
     43     -91.8574      1.00000
     44     -91.8550      1.00000
     45     -91.8446      1.00000
     46     -91.7966      1.00000
     47     -91.7863      1.00000
     48     -69.5055      1.00000
     49     -69.4440      1.00000
     50     -69.3744      1.00000
     51     -66.5904      1.00000
     52     -66.5882      1.00000
     53     -66.5773      1.00000
     54     -66.5703      1.00000
     55     -66.5686      1.00000
     56     -66.5646      1.00000
     57     -66.5530      1.00000
     58     -66.5492      1.00000
     59     -66.5475      1.00000
     60     -66.4633      1.00000
     61     -66.4575      1.00000
     62     -66.4571      1.00000
     63     -66.4451      1.00000
     64     -66.4364      1.00000
     65     -66.4249      1.00000
     66     -66.3955      1.00000
     67     -66.3684      1.00000
     68     -66.3426      1.00000
     69     -66.2471      1.00000
     70     -66.2239      1.00000
     71     -66.2080      1.00000
     72     -66.1958      1.00000
     73     -66.1914      1.00000
     74     -66.1461      1.00000
     75     -66.0889      1.00000
     76     -66.0694      1.00000
     77     -66.0294      1.00000
     78     -65.9821      1.00000
     79     -65.9648      1.00000
     80     -65.9267      1.00000
     81     -65.9175      1.00000
     82     -65.9127      1.00000
     83     -65.9040      1.00000
     84     -65.8913      1.00000
     85     -65.8644      1.00000
     86     -65.8521      1.00000
     87     -65.3856      1.00000
     88     -65.3423      1.00000
     89     -65.3356      1.00000
     90     -65.3017      1.00000
     91     -65.2958      1.00000
     92     -65.2538      1.00000
     93     -25.6563      1.00000
     94     -25.3371      1.00000
     95     -24.9592      1.00000
     96     -24.9528      1.00000
     97     -24.9286      1.00000
     98     -24.8661      1.00000
     99     -24.6690      1.00000
    100     -24.6393      1.00000
    101     -24.5219      1.00000
    102     -24.4948      1.00000
    103     -24.3328      1.00000
    104     -24.3008      1.00000
    105     -24.1817      1.00000
    106     -24.1586      1.00000
    107     -23.8953      1.00000
    108     -23.3347      1.00000
    109     -23.2874      1.00000
    110     -23.1589      1.00000
    111     -23.1173      1.00000
    112     -22.9399      1.00000
    113     -22.8679      1.00000
    114     -22.8316      1.00000
    115     -22.7139      1.00000
    116     -22.6049      1.00000
    117     -22.5727      1.00000
    118     -22.5446      1.00000
    119     -22.4774      1.00000
    120     -22.4348      1.00000
    121     -22.3762      1.00000
    122     -22.3320      1.00000
    123     -22.2880      1.00000
    124     -22.2461      1.00000
    125     -22.2378      1.00000
    126     -22.2267      1.00000
    127     -22.1943      1.00000
    128     -22.1680      1.00000
    129     -22.1369      1.00000
    130     -22.1085      1.00000
    131     -22.0147      1.00000
    132     -21.9898      1.00000
    133     -21.9720      1.00000
    134     -21.9669      1.00000
    135     -21.9588      1.00000
    136     -21.9566      1.00000
    137     -21.9422      1.00000
    138     -21.9354      1.00000
    139     -21.9067      1.00000
    140     -21.9022      1.00000
    141     -21.8720      1.00000
    142     -21.8568      1.00000
    143     -21.8382      1.00000
    144     -21.7989      1.00000
    145     -21.7947      1.00000
    146     -21.7657      1.00000
    147     -21.7416      1.00000
    148     -21.7369      1.00000
    149     -21.7130      1.00000
    150     -21.6865      1.00000
    151     -21.6651      1.00000
    152     -21.6371      1.00000
    153     -21.3214      1.00000
    154     -20.7371      1.00000
    155     -20.6768      1.00000
    156     -20.5366      1.00000
    157     -20.4261      1.00000
    158     -20.3815      1.00000
    159     -20.0349      1.00000
    160     -19.9671      1.00000
    161     -19.7990      1.00000
    162     -19.7439      1.00000
    163     -19.6946      1.00000
    164     -19.5281      1.00000
    165     -14.0815      1.00000
    166     -13.2757      1.00000
    167     -13.2266      1.00000
    168     -13.1330      1.00000
    169     -12.9955      1.00000
    170     -12.5820      1.00000
    171     -12.1717      1.00000
    172     -12.1149      1.00000
    173     -12.0664      1.00000
    174     -12.0115      1.00000
    175     -11.7945      1.00000
    176     -11.7892      1.00000
    177     -11.7523      1.00000
    178     -11.4997      1.00000
    179     -11.3853      1.00000
    180     -10.8035      1.00000
    181     -10.7913      1.00000
    182     -10.7705      1.00000
    183     -10.6860      1.00000
    184     -10.4603      1.00000
    185     -10.2857      1.00000
    186     -10.2391      1.00000
    187     -10.1943      1.00000
    188     -10.1358      1.00000
    189     -10.0148      1.00000
    190      -9.9817      1.00000
    191      -9.9323      1.00000
    192      -9.8562      1.00000
    193      -9.7576      1.00000
    194      -9.7327      1.00000
    195      -9.6970      1.00000
    196      -9.5482      1.00000
    197      -9.5195      1.00000
    198      -9.4976      1.00000
    199      -9.3936      1.00000
    200      -9.3394      1.00000
    201      -9.2941      1.00000
    202      -9.2464      1.00000
    203      -9.1505      1.00000
    204      -9.1351      1.00000
    205      -9.0728      1.00000
    206      -9.0201      1.00000
    207      -8.9837      1.00000
    208      -8.9103      1.00000
    209      -8.8931      1.00000
    210      -8.8657      1.00000
    211      -8.8414      1.00000
    212      -8.8288      1.00000
    213      -8.8052      1.00000
    214      -8.7735      1.00000
    215      -8.7126      1.00000
    216      -8.6400      1.00000
    217      -8.5710      1.00000
    218      -8.5313      1.00000
    219      -8.4966      1.00000
    220      -8.4465      1.00000
    221      -8.4252      1.00000
    222      -8.4034      1.00000
    223      -8.2731      1.00000
    224      -8.2190      1.00000
    225      -7.9757      1.00000
    226      -7.9341      1.00000
    227      -7.6179      1.00000
    228      -7.5938      1.00000
    229      -7.3984      1.00000
    230      -7.3723      1.00000
    231      -7.3503      1.00000
    232      -7.3113      1.00000
    233      -7.1617      1.00000
    234      -7.1318      1.00000
    235      -7.0916      1.00000
    236      -7.0319      1.00000
    237      -6.9997      1.00000
    238      -6.9481      1.00000
    239      -6.8324      1.00000
    240      -6.7935      1.00000
    241      -6.7487      1.00000
    242      -6.7069      1.00000
    243      -6.6417      1.00000
    244      -6.6392      1.00000
    245      -6.6085      1.00000
    246      -6.5611      1.00000
    247      -6.5467      1.00000
    248      -6.5152      1.00000
    249      -6.5145      1.00000
    250      -6.4780      1.00000
    251      -6.4751      1.00000
    252      -6.4461      1.00000
    253      -6.4072      1.00000
    254      -6.3856      1.00000
    255      -6.3681      1.00000
    256      -6.3613      1.00000
    257      -6.3407      1.00000
    258      -6.3006      1.00000
    259      -6.2831      1.00000
    260      -6.2654      1.00000
    261      -6.2394      1.00000
    262      -6.1528      1.00000
    263      -6.1232      1.00000
    264      -6.0889      1.00000
    265      -6.0805      1.00000
    266      -5.9552      1.00000
    267      -5.9245      1.00000
    268      -5.8732      1.00000
    269      -5.8516      1.00000
    270      -5.8403      1.00000
    271      -5.8307      1.00000
    272      -5.8108      1.00000
    273      -5.7938      1.00000
    274      -5.7760      1.00000
    275      -5.7356      1.00000
    276      -5.7067      1.00000
    277      -5.6820      1.00000
    278      -5.5826      1.00000
    279      -5.5092      1.00000
    280      -5.4887      1.00000
    281      -5.4832      1.00000
    282      -5.4471      1.00000
    283      -5.4331      1.00000
    284      -5.4222      1.00000
    285      -5.3940      1.00000
    286      -5.3474      1.00000
    287      -5.3441      1.00000
    288      -5.3346      1.00000
    289      -5.3149      1.00000
    290      -5.2942      1.00000
    291      -5.2692      1.00000
    292      -5.2440      1.00000
    293      -5.2349      1.00000
    294      -5.1879      1.00000
    295      -5.1638      1.00000
    296      -5.1469      1.00000
    297      -5.1243      1.00000
    298      -5.1182      1.00000
    299      -5.1031      1.00000
    300      -5.0986      1.00000
    301      -5.0864      1.00000
    302      -5.0747      1.00000
    303      -5.0522      1.00000
    304      -5.0291      1.00000
    305      -5.0158      1.00000
    306      -4.9922      1.00000
    307      -4.9583      1.00000
    308      -4.9403      1.00000
    309      -4.9278      1.00000
    310      -4.8567      1.00000
    311      -4.8483      1.00000
    312      -4.7841      1.00000
    313      -4.7639      1.00000
    314      -4.6923      1.00000
    315      -4.6376      1.00000
    316      -4.6358      1.00000
    317      -4.6169      1.00000
    318      -4.5757      1.00000
    319      -4.5199      1.00000
    320      -4.4960      1.00000
    321      -4.4856      1.00000
    322      -4.4493      1.00000
    323      -4.3802      1.00000
    324      -4.3527      1.00000
    325      -4.3357      1.00000
    326      -4.2967      1.00000
    327      -4.2819      1.00000
    328      -4.2616      1.00000
    329      -4.2132      1.00000
    330      -4.1967      1.00000
    331      -4.1681      1.00000
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    333      -4.1159      1.00000
    334      -4.0925      1.00000
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    336      -4.0374      1.00000
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    340      -3.9870      1.00000
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    342      -3.9325      1.00000
    343      -3.9180      1.00000
    344      -3.8944      1.00000
    345      -3.8676      1.00000
    346      -3.8527      1.00000
    347      -3.8323      1.00000
    348      -3.8222      1.00000
    349      -3.7979      1.00000
    350      -3.7927      1.00000
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    354      -3.6446      1.00000
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    365      -3.3397      1.00000
    366      -3.3204      1.00000
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    368      -3.2476      1.00000
    369      -3.2287      1.00000
    370      -3.1812      1.00000
    371      -3.0299      1.00000
    372      -2.9171      1.00000
    373      -2.8675      1.00000
    374      -2.7609      1.00000
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    376      -2.6054      1.00000
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    380      -2.1124      1.00000
    381      -0.1179      1.00000
    382      -0.0696      1.00000
    383      -0.0492      1.00000
    384      -0.0180      1.00000
    385       0.0303      1.00000
    386       1.1650      1.00000
    387       3.3608      0.00000
    388       4.0392      0.00000
    389       4.1368      0.00000
    390       4.4959      0.00000
    391       4.5024      0.00000
    392       4.6340      0.00000
    393       4.7474      0.00000
    394       4.8399      0.00000
    395       5.0344      0.00000
    396       5.0861      0.00000
    397       5.1414      0.00000
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    399       5.3363      0.00000
    400       5.3534      0.00000
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    509       9.0616      0.00000
    510       9.1283      0.00000
    511       9.1654      0.00000
    512       9.1946      0.00000
    513       9.2363      0.00000
    514       9.2633      0.00000
    515       9.2896      0.00000
    516       9.3098      0.00000
    517       9.3161      0.00000
    518       9.3857      0.00000
    519       9.3909      0.00000
    520       9.4686      0.00000
 Fermi energy:         1.7360510243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1671      1.00000
      2    -140.1344      1.00000
      3    -139.8678      1.00000
      4    -139.7173      1.00000
      5    -138.3757      1.00000
      6    -137.8684      1.00000
      7    -137.6568      1.00000
      8    -137.5999      1.00000
      9    -113.3950      1.00000
     10    -106.8499      1.00000
     11    -106.8406      1.00000
     12    -106.8261      1.00000
     13    -106.7230      1.00000
     14    -106.7139      1.00000
     15    -106.6402      1.00000
     16    -106.4924      1.00000
     17    -106.4548      1.00000
     18    -106.3338      1.00000
     19    -106.2257      1.00000
     20    -106.1700      1.00000
     21    -106.1566      1.00000
     22    -105.6149      1.00000
     23    -105.5668      1.00000
     24     -94.4196      1.00000
     25     -94.3993      1.00000
     26     -94.3841      1.00000
     27     -94.3705      1.00000
     28     -94.3367      1.00000
     29     -94.3027      1.00000
     30     -94.1096      1.00000
     31     -94.0981      1.00000
     32     -94.0523      1.00000
     33     -93.9556      1.00000
     34     -93.9451      1.00000
     35     -93.9005      1.00000
     36     -92.6153      1.00000
     37     -92.5913      1.00000
     38     -92.5683      1.00000
     39     -92.1182      1.00000
     40     -92.0720      1.00000
     41     -92.0599      1.00000
     42     -91.9175      1.00000
     43     -91.8574      1.00000
     44     -91.8550      1.00000
     45     -91.8446      1.00000
     46     -91.7966      1.00000
     47     -91.7863      1.00000
     48     -69.3289      1.00000
     49     -69.2948      1.00000
     50     -69.2426      1.00000
     51     -66.5904      1.00000
     52     -66.5878      1.00000
     53     -66.5773      1.00000
     54     -66.5699      1.00000
     55     -66.5686      1.00000
     56     -66.5646      1.00000
     57     -66.5530      1.00000
     58     -66.5483      1.00000
     59     -66.5475      1.00000
     60     -66.4632      1.00000
     61     -66.4575      1.00000
     62     -66.4571      1.00000
     63     -66.4451      1.00000
     64     -66.4364      1.00000
     65     -66.4249      1.00000
     66     -66.3954      1.00000
     67     -66.3683      1.00000
     68     -66.3425      1.00000
     69     -66.2471      1.00000
     70     -66.2239      1.00000
     71     -66.2080      1.00000
     72     -66.1958      1.00000
     73     -66.1914      1.00000
     74     -66.1460      1.00000
     75     -66.0889      1.00000
     76     -66.0694      1.00000
     77     -66.0294      1.00000
     78     -65.9821      1.00000
     79     -65.9648      1.00000
     80     -65.9267      1.00000
     81     -65.9175      1.00000
     82     -65.9127      1.00000
     83     -65.9040      1.00000
     84     -65.8913      1.00000
     85     -65.8644      1.00000
     86     -65.8521      1.00000
     87     -65.3856      1.00000
     88     -65.3422      1.00000
     89     -65.3356      1.00000
     90     -65.3017      1.00000
     91     -65.2958      1.00000
     92     -65.2537      1.00000
     93     -25.6560      1.00000
     94     -25.3367      1.00000
     95     -24.9588      1.00000
     96     -24.9521      1.00000
     97     -24.9283      1.00000
     98     -24.8661      1.00000
     99     -24.6668      1.00000
    100     -24.6377      1.00000
    101     -24.5208      1.00000
    102     -24.4929      1.00000
    103     -24.3327      1.00000
    104     -24.3008      1.00000
    105     -24.1816      1.00000
    106     -24.1586      1.00000
    107     -23.8953      1.00000
    108     -23.3341      1.00000
    109     -23.2873      1.00000
    110     -23.1568      1.00000
    111     -23.1163      1.00000
    112     -22.9391      1.00000
    113     -22.8678      1.00000
    114     -22.8314      1.00000
    115     -22.7129      1.00000
    116     -22.6031      1.00000
    117     -22.5709      1.00000
    118     -22.5438      1.00000
    119     -22.4751      1.00000
    120     -22.4327      1.00000
    121     -22.3759      1.00000
    122     -22.3320      1.00000
    123     -22.2751      1.00000
    124     -22.2443      1.00000
    125     -22.2361      1.00000
    126     -22.2261      1.00000
    127     -22.1942      1.00000
    128     -22.1679      1.00000
    129     -22.1367      1.00000
    130     -22.1018      1.00000
    131     -22.0136      1.00000
    132     -21.9892      1.00000
    133     -21.9713      1.00000
    134     -21.9657      1.00000
    135     -21.9585      1.00000
    136     -21.9522      1.00000
    137     -21.9414      1.00000
    138     -21.9352      1.00000
    139     -21.9046      1.00000
    140     -21.9019      1.00000
    141     -21.8718      1.00000
    142     -21.8563      1.00000
    143     -21.8381      1.00000
    144     -21.7987      1.00000
    145     -21.7930      1.00000
    146     -21.7630      1.00000
    147     -21.7415      1.00000
    148     -21.7369      1.00000
    149     -21.7128      1.00000
    150     -21.6865      1.00000
    151     -21.6651      1.00000
    152     -21.6371      1.00000
    153     -21.2649      1.00000
    154     -20.7369      1.00000
    155     -20.6402      1.00000
    156     -20.5365      1.00000
    157     -20.4260      1.00000
    158     -20.3773      1.00000
    159     -20.0349      1.00000
    160     -19.9667      1.00000
    161     -19.7990      1.00000
    162     -19.7438      1.00000
    163     -19.6945      1.00000
    164     -19.5279      1.00000
    165     -14.0810      1.00000
    166     -13.2741      1.00000
    167     -13.2263      1.00000
    168     -13.1322      1.00000
    169     -12.9948      1.00000
    170     -12.5812      1.00000
    171     -12.1706      1.00000
    172     -12.1145      1.00000
    173     -12.0659      1.00000
    174     -12.0098      1.00000
    175     -11.7943      1.00000
    176     -11.7887      1.00000
    177     -11.7519      1.00000
    178     -11.4995      1.00000
    179     -11.3852      1.00000
    180     -10.8026      1.00000
    181     -10.7894      1.00000
    182     -10.7700      1.00000
    183     -10.6854      1.00000
    184     -10.4586      1.00000
    185     -10.2838      1.00000
    186     -10.2376      1.00000
    187     -10.1931      1.00000
    188     -10.1351      1.00000
    189     -10.0140      1.00000
    190      -9.9809      1.00000
    191      -9.9301      1.00000
    192      -9.8550      1.00000
    193      -9.7571      1.00000
    194      -9.7320      1.00000
    195      -9.6954      1.00000
    196      -9.5474      1.00000
    197      -9.5184      1.00000
    198      -9.4970      1.00000
    199      -9.3927      1.00000
    200      -9.3390      1.00000
    201      -9.2930      1.00000
    202      -9.2448      1.00000
    203      -9.1487      1.00000
    204      -9.1345      1.00000
    205      -9.0720      1.00000
    206      -9.0190      1.00000
    207      -8.9833      1.00000
    208      -8.9092      1.00000
    209      -8.8926      1.00000
    210      -8.8653      1.00000
    211      -8.8392      1.00000
    212      -8.8284      1.00000
    213      -8.8049      1.00000
    214      -8.7733      1.00000
    215      -8.7124      1.00000
    216      -8.6396      1.00000
    217      -8.5704      1.00000
    218      -8.5302      1.00000
    219      -8.4953      1.00000
    220      -8.4455      1.00000
    221      -8.4248      1.00000
    222      -8.4021      1.00000
    223      -8.2719      1.00000
    224      -8.2186      1.00000
    225      -7.9540      1.00000
    226      -7.9317      1.00000
    227      -7.6098      1.00000
    228      -7.5931      1.00000
    229      -7.3966      1.00000
    230      -7.3675      1.00000
    231      -7.3481      1.00000
    232      -7.3095      1.00000
    233      -7.1567      1.00000
    234      -7.1289      1.00000
    235      -7.0839      1.00000
    236      -7.0303      1.00000
    237      -6.9962      1.00000
    238      -6.9466      1.00000
    239      -6.8320      1.00000
    240      -6.7929      1.00000
    241      -6.7328      1.00000
    242      -6.7004      1.00000
    243      -6.6394      1.00000
    244      -6.6299      1.00000
    245      -6.6056      1.00000
    246      -6.5585      1.00000
    247      -6.5435      1.00000
    248      -6.5146      1.00000
    249      -6.5124      1.00000
    250      -6.4775      1.00000
    251      -6.4739      1.00000
    252      -6.4457      1.00000
    253      -6.4056      1.00000
    254      -6.3837      1.00000
    255      -6.3672      1.00000
    256      -6.3598      1.00000
    257      -6.3403      1.00000
    258      -6.3000      1.00000
    259      -6.2827      1.00000
    260      -6.2620      1.00000
    261      -6.2379      1.00000
    262      -6.1517      1.00000
    263      -6.1225      1.00000
    264      -6.0862      1.00000
    265      -6.0780      1.00000
    266      -5.9537      1.00000
    267      -5.9239      1.00000
    268      -5.8722      1.00000
    269      -5.8512      1.00000
    270      -5.8398      1.00000
    271      -5.8302      1.00000
    272      -5.8101      1.00000
    273      -5.7934      1.00000
    274      -5.7753      1.00000
    275      -5.7352      1.00000
    276      -5.7046      1.00000
    277      -5.6815      1.00000
    278      -5.5675      1.00000
    279      -5.5034      1.00000
    280      -5.4825      1.00000
    281      -5.4558      1.00000
    282      -5.4325      1.00000
    283      -5.4302      1.00000
    284      -5.3939      1.00000
    285      -5.3774      1.00000
    286      -5.3471      1.00000
    287      -5.3424      1.00000
    288      -5.3312      1.00000
    289      -5.3136      1.00000
    290      -5.2889      1.00000
    291      -5.2669      1.00000
    292      -5.2420      1.00000
    293      -5.2313      1.00000
    294      -5.1860      1.00000
    295      -5.1531      1.00000
    296      -5.1467      1.00000
    297      -5.1219      1.00000
    298      -5.1136      1.00000
    299      -5.1021      1.00000
    300      -5.0934      1.00000
    301      -5.0861      1.00000
    302      -5.0721      1.00000
    303      -5.0515      1.00000
    304      -5.0276      1.00000
    305      -5.0148      1.00000
    306      -4.9913      1.00000
    307      -4.9557      1.00000
    308      -4.9391      1.00000
    309      -4.9190      1.00000
    310      -4.8557      1.00000
    311      -4.8455      1.00000
    312      -4.7786      1.00000
    313      -4.7628      1.00000
    314      -4.6911      1.00000
    315      -4.6368      1.00000
    316      -4.6348      1.00000
    317      -4.6151      1.00000
    318      -4.5730      1.00000
    319      -4.5158      1.00000
    320      -4.4884      1.00000
    321      -4.4820      1.00000
    322      -4.4483      1.00000
    323      -4.3796      1.00000
    324      -4.3451      1.00000
    325      -4.3349      1.00000
    326      -4.2917      1.00000
    327      -4.2776      1.00000
    328      -4.2608      1.00000
    329      -4.2114      1.00000
    330      -4.1949      1.00000
    331      -4.1649      1.00000
    332      -4.1513      1.00000
    333      -4.1132      1.00000
    334      -4.0911      1.00000
    335      -4.0703      1.00000
    336      -4.0364      1.00000
    337      -4.0292      1.00000
    338      -4.0195      1.00000
    339      -4.0121      1.00000
    340      -3.9863      1.00000
    341      -3.9754      1.00000
    342      -3.9299      1.00000
    343      -3.9158      1.00000
    344      -3.8936      1.00000
    345      -3.8666      1.00000
    346      -3.8507      1.00000
    347      -3.8306      1.00000
    348      -3.8218      1.00000
    349      -3.7960      1.00000
    350      -3.7922      1.00000
    351      -3.7730      1.00000
    352      -3.7314      1.00000
    353      -3.6892      1.00000
    354      -3.6441      1.00000
    355      -3.6100      1.00000
    356      -3.5948      1.00000
    357      -3.5511      1.00000
    358      -3.5276      1.00000
    359      -3.5010      1.00000
    360      -3.4899      1.00000
    361      -3.4408      1.00000
    362      -3.4307      1.00000
    363      -3.3870      1.00000
    364      -3.3599      1.00000
    365      -3.3390      1.00000
    366      -3.3179      1.00000
    367      -3.2967      1.00000
    368      -3.2455      1.00000
    369      -3.2258      1.00000
    370      -3.1746      1.00000
    371      -3.0254      1.00000
    372      -2.9169      1.00000
    373      -2.8672      1.00000
    374      -2.7594      1.00000
    375      -2.6474      1.00000
    376      -2.6053      1.00000
    377      -2.5915      1.00000
    378      -2.5093      1.00000
    379      -2.1947      1.00000
    380      -2.1122      1.00000
    381       0.0873      1.00000
    382       0.1349      1.00000
    383       0.1475      1.00000
    384       0.2093      1.00000
    385       0.4098      1.00000
    386       2.5628      0.00000
    387       3.4471      0.00000
    388       4.0769      0.00000
    389       4.1635      0.00000
    390       4.5681      0.00000
    391       4.6631      0.00000
    392       4.7266      0.00000
    393       4.7754      0.00000
    394       4.9044      0.00000
    395       5.1163      0.00000
    396       5.1909      0.00000
    397       5.2779      0.00000
    398       5.3021      0.00000
    399       5.3670      0.00000
    400       5.3944      0.00000
    401       5.5001      0.00000
    402       5.5064      0.00000
    403       5.5887      0.00000
    404       5.6033      0.00000
    405       5.6544      0.00000
    406       5.7452      0.00000
    407       5.9393      0.00000
    408       6.0348      0.00000
    409       6.0964      0.00000
    410       6.1541      0.00000
    411       6.1942      0.00000
    412       6.2589      0.00000
    413       6.2935      0.00000
    414       6.3134      0.00000
    415       6.3720      0.00000
    416       6.4192      0.00000
    417       6.4956      0.00000
    418       6.5032      0.00000
    419       6.5348      0.00000
    420       6.5720      0.00000
    421       6.6050      0.00000
    422       6.6435      0.00000
    423       6.6895      0.00000
    424       6.7376      0.00000
    425       6.7611      0.00000
    426       6.8081      0.00000
    427       6.8128      0.00000
    428       6.8355      0.00000
    429       6.8640      0.00000
    430       6.8946      0.00000
    431       6.9139      0.00000
    432       6.9215      0.00000
    433       6.9427      0.00000
    434       6.9531      0.00000
    435       6.9979      0.00000
    436       7.0130      0.00000
    437       7.0443      0.00000
    438       7.0631      0.00000
    439       7.0991      0.00000
    440       7.1236      0.00000
    441       7.1409      0.00000
    442       7.1847      0.00000
    443       7.1943      0.00000
    444       7.2247      0.00000
    445       7.2723      0.00000
    446       7.3122      0.00000
    447       7.3176      0.00000
    448       7.3399      0.00000
    449       7.3661      0.00000
    450       7.4171      0.00000
    451       7.4374      0.00000
    452       7.4542      0.00000
    453       7.4918      0.00000
    454       7.5169      0.00000
    455       7.5422      0.00000
    456       7.5709      0.00000
    457       7.5983      0.00000
    458       7.6394      0.00000
    459       7.6454      0.00000
    460       7.6610      0.00000
    461       7.6886      0.00000
    462       7.7344      0.00000
    463       7.7586      0.00000
    464       7.7667      0.00000
    465       7.7990      0.00000
    466       7.8192      0.00000
    467       7.8504      0.00000
    468       7.8638      0.00000
    469       7.8801      0.00000
    470       7.9506      0.00000
    471       7.9590      0.00000
    472       7.9862      0.00000
    473       8.0358      0.00000
    474       8.0436      0.00000
    475       8.0854      0.00000
    476       8.1120      0.00000
    477       8.1187      0.00000
    478       8.1625      0.00000
    479       8.1764      0.00000
    480       8.2499      0.00000
    481       8.2663      0.00000
    482       8.2801      0.00000
    483       8.2807      0.00000
    484       8.3128      0.00000
    485       8.3632      0.00000
    486       8.3877      0.00000
    487       8.4463      0.00000
    488       8.4594      0.00000
    489       8.4811      0.00000
    490       8.5339      0.00000
    491       8.5868      0.00000
    492       8.6074      0.00000
    493       8.6169      0.00000
    494       8.6586      0.00000
    495       8.6971      0.00000
    496       8.7501      0.00000
    497       8.7593      0.00000
    498       8.7776      0.00000
    499       8.7989      0.00000
    500       8.8358      0.00000
    501       8.8460      0.00000
    502       8.8898      0.00000
    503       8.9151      0.00000
    504       8.9365      0.00000
    505       8.9496      0.00000
    506       8.9752      0.00000
    507       8.9952      0.00000
    508       9.0229      0.00000
    509       9.0678      0.00000
    510       9.1333      0.00000
    511       9.1736      0.00000
    512       9.2086      0.00000
    513       9.2435      0.00000
    514       9.2742      0.00000
    515       9.2959      0.00000
    516       9.3159      0.00000
    517       9.3245      0.00000
    518       9.3995      0.00000
    519       9.4124      0.00000
    520       9.4798      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.946  15.973 -16.252  -0.008   0.010   0.009  -0.008   0.009
 15.973   3.730  -6.564   0.009  -0.001  -0.005   0.010  -0.000
-16.252  -6.564  15.480  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.931  -0.003   0.005 -63.589  -0.002
  0.010  -0.001   0.002  -0.003 -72.983  -0.009  -0.002 -63.636
  0.009  -0.005   0.006   0.005  -0.009 -72.940   0.003  -0.008
 -0.008   0.010  -0.004 -63.589  -0.002   0.003 -55.498  -0.002
  0.009  -0.000   0.002  -0.002 -63.636  -0.008  -0.002 -55.539
  0.007  -0.005   0.005   0.003  -0.008 -63.598   0.003  -0.006
 -0.040  -0.017   0.055   8.751  -0.001   0.004   5.148  -0.001
 -0.001  -0.004   0.012  -0.001   8.736  -0.006  -0.001   5.147
  0.016   0.006  -0.008   0.004  -0.006   8.754   0.010  -0.005
  0.001  -0.003  -0.039   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.017   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.010   0.005   0.001   0.009
 -0.007  -0.002  -0.019   0.016   0.000   0.007   0.012   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.005
 -0.009  -0.005   0.040  -0.023  -0.000   0.001  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.003   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.002   0.002   0.001  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.003  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.004  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.018   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.913  15.933 -16.248   0.012   0.011  -0.004   0.012   0.009
 15.933   3.752  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.248  -6.500  15.864   0.040   0.004  -0.022   0.023   0.004
  0.012  -0.002   0.040 -72.841  -0.002   0.017 -63.508  -0.001
  0.011  -0.001   0.004  -0.002 -72.860  -0.004  -0.001 -63.541
 -0.004   0.003  -0.022   0.017  -0.004 -72.837   0.004  -0.004
  0.012  -0.003   0.023 -63.508  -0.001   0.004 -55.423  -0.001
  0.009  -0.000   0.004  -0.001 -63.541  -0.004  -0.001 -55.463
 -0.005   0.004  -0.011   0.004  -0.004 -63.515  -0.004  -0.003
  0.021   0.003  -0.049   8.687  -0.008   0.101   5.083  -0.008
  0.002  -0.003   0.008  -0.008   8.843   0.003  -0.008   5.257
 -0.019  -0.006   0.040   0.101   0.003   8.794   0.111   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.003  -0.010  -0.001
 -0.002   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.033   0.005  -0.000   0.014   0.007  -0.000
 -0.088   0.027   0.118   0.012   0.001   0.001   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.005
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.000   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.040   0.014   0.061   0.002   0.001  -0.005   0.002   0.000
  0.156   0.065  -0.032  -0.032  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.088   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.023
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.002
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.008   0.012  -0.001
 -0.000  -0.002   0.000   0.011   0.005  -0.006   0.011   0.015
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.004  -0.007  -0.098  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.113   0.032   0.018  -0.121  -0.034  -0.020   0.005   0.001  -0.001   0.239  -0.013   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.113  -0.003   2.674   0.017  -0.374  -0.735  -0.018   0.400   0.020   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.017   2.032  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.018   0.002  -0.374  -0.007   2.262   0.400   0.008  -0.295  -0.010  -0.000   0.009   0.073  -0.004   0.038   0.020
 -0.001  -0.121   0.003  -0.735  -0.018   0.400   0.804   0.019  -0.426  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.030  -0.072
  0.001  -0.020  -0.002   0.400   0.008  -0.295  -0.426  -0.009   0.335   0.011   0.000  -0.009  -0.079   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.079   0.005   0.073   0.086  -0.006  -0.079  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.030  -0.042  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.135  -0.000  -0.037   0.009   0.059   0.040  -0.009  -0.065  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.029   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.424   0.015  -0.206  -0.463  -0.016   0.225   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.113  -0.273  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.130   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.273  -0.012   0.130   0.305   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.130   0.006  -0.071  -0.148  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.043   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.043  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.115   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.007  -0.004  -0.000  -0.000   0.035  -0.002   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2634: real time      0.2640
    STRESS:  cpu time      3.0004: real time      3.0075
    FORCOR:  cpu time      0.4996: real time      0.5008
    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   963.26424   963.26424   963.26424
  Ewald    -952.45231  -745.13885 -1919.37361   897.03181   376.12552   436.66034
  Hartree 22223.61536 22334.47250 21277.45465   890.29980   356.03563   378.79704
  E(xc)   -4580.77474 -4580.87520 -4580.17346     0.29537    -0.18878     0.26865
  Local  -36628.72525-36941.96347-34720.92262 -1796.35366  -727.50436  -813.94447
  n-local   426.19790   429.25109   418.13971    -1.58030     9.30480     2.32915
  augment  3761.38083  3759.56694  3762.76094     2.49449    -0.65102     0.37664
  Kinetic 14787.00106 14780.78356 14798.25224     7.78620   -13.15264    -4.52190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49290    -0.63918    -0.59789    -0.02629    -0.03085    -0.03456
  in kB      -0.33232    -0.43095    -0.40311    -0.01772    -0.02080    -0.02330
  external pressure =       -0.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.33
      direct lattice vectors                 reciprocal lattice vectors
    13.717143810  0.082922328  0.028231441     0.072649019  0.041875700 -0.000335677
    -6.792060825 11.783583297  0.027542927    -0.000510555  0.084570325 -0.000333565
     0.034266902  0.057993442 14.650888849    -0.000139031 -0.000239680  0.068256518

  length of vectors
    13.717423499 13.600944239 14.651043701     0.083854439  0.084572524  0.068257081


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.786E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.168E+01 0.660E+01 0.858E+00
   -.470E+02 0.198E+03 -.284E+03   0.489E+02 -.193E+03 0.286E+03   -.192E+01 -.500E+01 -.145E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.516E+01 -.841E+01 -.218E+01
   0.252E+03 -.155E+03 0.157E+03   -.257E+03 0.146E+03 -.159E+03   0.533E+01 0.826E+01 0.208E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.359E+01 0.524E+01 -.931E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.311E+01 0.751E+01 -.169E+01
   0.301E+03 -.954E+02 0.280E+03   -.304E+03 0.892E+02 -.278E+03   0.324E+01 0.618E+01 -.238E+01
   -.115E+03 -.113E+03 -.422E+03   0.117E+03 0.120E+03 0.423E+03   -.174E+01 -.611E+01 -.656E+00
   -.278E+03 0.159E+03 -.174E+03   0.281E+03 -.152E+03 0.173E+03   -.302E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.814E+02   0.189E+03 0.115E+03 -.806E+02   0.443E+00 0.169E+01 -.795E+00
   0.284E+03 -.426E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.182E-01 0.227E+00 -.425E+00
   -.612E+02 0.130E+03 0.664E+02   0.584E+02 -.132E+03 -.688E+02   0.279E+01 0.226E+01 0.246E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.385E+00 -.424E+00 0.716E+00
   0.703E+02 -.189E+03 -.151E+03   -.661E+02 0.193E+03 0.154E+03   -.426E+01 -.343E+01 -.312E+01
   0.195E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.888E+00 -.145E+01 0.112E+01
   -.520E+02 0.284E+03 0.185E+03   0.458E+02 -.282E+03 -.189E+03   0.622E+01 -.189E+01 0.350E+01
   -.510E+02 -.364E+03 0.393E+03   0.531E+02 0.360E+03 -.389E+03   -.215E+01 0.434E+01 -.396E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.268E+03   -.210E+01 0.607E+00 -.764E+01
   0.374E+01 0.356E+03 0.247E+03   -.550E+01 -.347E+03 -.249E+03   0.176E+01 -.854E+01 0.136E+01
   0.379E+01 -.360E+03 -.267E+03   -.245E+01 0.354E+03 0.268E+03   -.134E+01 0.681E+01 -.449E+00
   0.206E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.268E+01 -.571E+00 0.760E+01
   0.729E+01 -.308E+03 -.987E+02   -.920E+00 0.305E+03 0.102E+03   -.636E+01 0.290E+01 -.342E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.993E+02   0.388E+01 -.270E+01 0.862E+01
   -.134E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.841E+02   -.224E+00 -.492E+00 -.366E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.191E-01 0.162E+01 -.464E+01
   0.150E+03 0.393E+02 -.112E+03   -.154E+03 -.397E+02 0.110E+03   0.349E+01 0.365E+00 0.263E+01
   0.137E+03 0.490E+02 -.459E+02   -.139E+03 -.471E+02 0.420E+02   0.239E+01 -.200E+01 0.408E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.259E+01
   -.155E+02 -.162E+03 -.951E+01   0.168E+02 0.160E+03 0.129E+02   -.138E+01 0.137E+01 -.357E+01
   -.970E+02 0.729E+02 -.825E+02   0.965E+02 -.725E+02 0.822E+02   0.524E+00 -.407E+00 0.307E+00
   0.790E+02 0.151E+03 0.140E+03   -.805E+02 -.150E+03 -.145E+03   0.153E+01 -.496E+00 0.470E+01
   -.128E+03 -.390E+02 0.781E+02   0.130E+03 0.378E+02 -.742E+02   -.216E+01 0.117E+01 -.409E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.293E+00 -.168E+01 0.457E+01
   0.317E+01 0.922E+02 0.558E+02   -.315E+01 -.928E+02 -.562E+02   -.313E-01 0.586E+00 0.416E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.358E+01 -.335E+00 -.263E+01
   0.986E+02 -.770E+02 0.618E+02   -.979E+02 0.767E+02 -.615E+02   -.712E+00 0.273E+00 -.307E+00
   -.924E+02 0.203E+02 0.398E+02   0.906E+02 -.222E+02 -.367E+02   0.185E+01 0.199E+01 -.318E+01
   -.163E+03 0.160E+02 -.226E+03   0.167E+03 -.410E+02 0.240E+03   -.400E+01 0.252E+02 -.145E+02
   -.134E+03 0.229E+01 -.297E+03   0.134E+03 -.310E+02 0.312E+03   -.756E+00 0.288E+02 -.153E+02
   0.210E+03 -.131E+03 -.356E+03   -.203E+03 0.143E+03 0.383E+03   -.774E+01 -.114E+02 -.262E+02
   -.244E+03 -.232E+02 0.253E+03   0.265E+03 0.244E+02 -.261E+03   -.211E+02 -.114E+01 0.755E+01
   0.260E+03 -.444E+02 0.306E+03   -.269E+03 0.732E+02 -.317E+03   0.860E+01 -.289E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.747E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.274E+02 0.976E+01 0.101E+01
   0.453E+02 -.202E+03 -.264E+03   -.247E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.199E+02 0.208E+03   -.155E+03 0.444E+02 -.223E+03   0.268E+01 -.246E+02 0.157E+02
   0.127E+03 -.283E+01 0.298E+03   -.128E+03 0.318E+02 -.314E+03   0.108E+01 -.291E+02 0.162E+02
   -.143E+03 0.276E+02 -.599E+02   0.149E+03 -.572E+02 0.650E+02   -.575E+01 0.297E+02 -.511E+01
   -.218E+03 0.213E+02 0.184E+03   0.238E+03 -.181E+02 -.185E+03   -.199E+02 -.325E+01 0.100E+01
   0.231E+03 -.771E+02 -.149E+03   -.250E+03 0.762E+02 0.146E+03   0.190E+02 0.885E+00 0.322E+01
   -.149E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.251E+02 -.210E+03   -.235E+03 -.261E+02 0.218E+03   0.212E+02 0.978E+00 -.792E+01
   -.313E+02 0.209E+03 0.252E+03   0.103E+02 -.225E+03 -.274E+03   0.210E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.131E+03   0.271E+02 -.102E+02 -.354E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.802E+02   0.182E+03 0.308E+03 -.723E+02   0.749E+01 -.297E+02 -.795E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.770E+01 -.332E+02 -.584E+01
   0.402E+03 -.554E+02 -.322E+02   -.430E+03 0.415E+02 0.458E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.127E+02 -.120E+02
   -.814E+02 -.365E+03 0.237E+03   0.662E+02 0.392E+03 -.237E+03   0.151E+02 -.273E+02 0.465E-01
   0.388E+03 -.181E+03 0.245E+02   -.415E+03 0.181E+03 -.946E+01   0.271E+02 0.584E+00 -.151E+02
   -.179E+03 0.140E+03 -.244E+03   0.189E+03 -.148E+03 0.255E+03   -.997E+01 0.845E+01 -.111E+02
   0.409E+03 -.185E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.465E+01 -.840E+01
   -.644E+02 0.287E+03 0.314E+02   0.850E+02 -.292E+03 -.160E+02   -.207E+02 0.468E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.201E+03 0.334E+03 -.184E+03   0.118E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.887E+02   0.378E+03 -.243E+03 0.772E+02   -.314E+02 -.155E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.175E+03 0.252E+03 -.206E+03   0.682E+01 -.106E+02 0.141E+02
   0.661E+02 -.283E+03 -.572E+02   -.866E+02 0.287E+03 0.427E+02   0.207E+02 -.413E+01 0.145E+02
   -.410E+03 0.521E+02 0.117E+02   0.437E+03 -.377E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.209E+02   0.412E+03 -.205E+03 -.378E+02   -.271E+02 0.795E-01 0.170E+02
   0.183E+03 0.341E+03 -.470E+02   -.166E+03 -.369E+03 0.467E+02   -.162E+02 0.276E+02 0.376E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.774E+01 0.314E+02 0.592E+01
   0.161E+03 0.307E+03 -.519E+02   -.152E+03 -.340E+03 0.473E+02   -.852E+01 0.326E+02 0.462E+01
   0.697E+02 -.141E+03 -.332E+03   -.479E+02 0.148E+03 0.355E+03   -.219E+02 -.622E+01 -.239E+02
   0.513E+02 -.222E+03 -.365E+03   -.283E+02 0.233E+03 0.386E+03   -.231E+02 -.109E+02 -.210E+02
   0.844E+02 0.102E+03 -.335E+03   -.951E+02 -.802E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.199E+02 0.277E+03 0.360E+03   -.362E+01 -.294E+03 -.384E+03   0.236E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.143E+03 -.140E+03 0.230E+03   0.155E+02 -.223E+02 -.136E+02
   -.877E+02 0.106E+03 0.292E+03   0.667E+02 -.112E+03 -.317E+03   0.210E+02 0.603E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.877E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.888E+02 -.346E+03   -.122E+02 0.205E+02 0.186E+02
   -.397E+01 -.293E+03 -.245E+03   0.265E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.508E+02 0.247E+03 0.349E+03   0.276E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.889E+02 0.400E+03   -.232E+03 0.860E+02 -.422E+03   0.119E+02 0.282E+01 0.217E+02
   -.658E+02 0.372E+02 -.492E+03   0.734E+02 -.353E+02 0.513E+03   -.758E+01 -.193E+01 -.207E+02
   0.209E+03 -.776E+02 0.345E+03   -.219E+03 0.757E+02 -.360E+03   0.104E+02 0.190E+01 0.151E+02
   0.188E+03 -.252E+02 0.280E+03   -.184E+03 0.457E+02 -.302E+03   -.380E+01 -.206E+02 0.225E+02
   -.184E+03 0.170E+02 -.300E+03   0.179E+03 -.366E+02 0.323E+03   0.449E+01 0.197E+02 -.228E+02
   -.235E+03 0.989E+02 -.377E+03   0.247E+03 -.963E+02 0.400E+03   -.120E+02 -.264E+01 -.224E+02
   0.135E+03 -.245E+03 -.978E+02   -.140E+03 0.258E+03 0.776E+02   0.439E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.210E+03   -.141E+03 0.303E+03 0.203E+03   0.561E+01 -.169E+02 0.750E+01
   0.147E+03 0.282E+03 -.706E+02   -.147E+03 -.298E+03 0.446E+02   0.603E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.600E+02   0.323E+03 0.232E+03 -.671E+02   -.176E+02 -.128E+00 0.719E+01
   0.171E+03 0.362E+03 0.158E+02   -.175E+03 -.388E+03 -.395E+02   0.435E+01 0.260E+02 0.237E+02
   0.979E+02 0.275E+03 -.505E+02   -.974E+02 -.298E+03 0.280E+02   -.455E+00 0.234E+02 0.226E+02
   -.379E+03 0.796E+02 -.102E+03   0.404E+03 -.878E+02 0.838E+02   -.255E+02 0.822E+01 0.183E+02
   -.427E+03 0.508E+02 0.123E+03   0.444E+03 -.549E+02 -.130E+03   -.173E+02 0.413E+01 0.677E+01
   0.812E+02 -.374E+03 -.141E+03   -.790E+02 0.398E+03 0.133E+03   -.226E+01 -.241E+02 0.788E+01
   0.405E+03 -.594E+02 -.108E+03   -.423E+03 0.636E+02 0.116E+03   0.182E+02 -.422E+01 -.723E+01
   0.217E+02 0.340E+03 0.189E+03   -.221E+02 -.357E+03 -.181E+03   0.396E+00 0.172E+02 -.764E+01
   0.543E+03 -.620E+01 -.400E+02   -.568E+03 0.857E+01 0.469E+02   0.256E+02 -.237E+01 -.694E+01
   0.377E+03 -.704E+02 0.726E+02   -.402E+03 0.777E+02 -.541E+02   0.251E+02 -.729E+01 -.186E+02
   -.136E+03 0.231E+03 0.660E+02   0.138E+03 -.244E+03 -.455E+02   -.289E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.599E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.300E+01   0.168E+03 0.397E+03 0.266E+02   -.423E+01 -.273E+02 -.237E+02
   -.857E+02 -.282E+03 -.202E+01   0.855E+02 0.306E+03 0.249E+02   0.232E+00 -.243E+02 -.229E+02
   -.157E+03 -.275E+03 0.906E+02   0.157E+03 0.291E+03 -.645E+02   -.102E+00 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.919E+01 0.183E+00 -.500E+01   0.540E-12 0.227E-12 0.853E-13   0.889E+01 -.314E-01 0.539E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87453      5.85497      9.74871         0.024860     -0.023880      0.002280
      1.55220      5.21124     11.33443         0.002739      0.003584     -0.003995
      8.40093      1.30964      6.44402         0.004429     -0.003388     -0.002587
     -1.48093     10.64263      8.25619         0.001710     -0.006514      0.000770
      5.40331      6.71375      3.31641        -0.001185      0.002526      0.001986
     -3.00394      7.97514      8.14542         0.000478      0.001896      0.003364
      3.74621      4.05190      3.36525        -0.003982      0.000215     -0.001587
      3.17746      7.83555     11.28165        -0.003641     -0.001008     -0.005963
      9.91078      3.97011      6.58207        -0.000513     -0.003767     -0.002213
     -3.63119     11.81789     13.14168        -0.003963     -0.004078      0.007419
     -1.51154      2.73651     13.06403        -0.005792     -0.002468     -0.001224
      5.39310      9.15948     13.17093        -0.001024      0.002649     -0.008148
      8.45963      9.18764      1.63139         0.002938      0.000214     -0.003967
      1.57318      2.77041      1.45084         0.000844     -0.001600      0.001054
     10.59152      0.09775      1.55079         0.001052      0.004159     -0.005821
     -1.50787      5.24268      8.20013        -0.003621      0.005395     -0.000165
      3.12019      7.82534      8.21030         0.001004      0.005922      0.003431
      9.97086      3.92325      3.41860         0.000140     -0.007316      0.000949
      5.29187      1.31862      3.41169         0.002186      0.001055     -0.006248
      1.66469     10.61458     11.25229         0.008571      0.004470     -0.008455
     -3.02215      8.00116     11.29567        -0.004175     -0.001066     -0.005640
      8.41333      6.70049      6.51184         0.015208     -0.001748     -0.010831
      3.74535      4.08317      6.36889         0.008254      0.004982     -0.001135
     -1.49306      2.67709      1.61106         0.002171     -0.000149     -0.001918
     -1.41501     10.69848     11.38276         0.003985      0.002451     -0.000761
     -1.46200      5.26743     11.40651        -0.001807     -0.002829      0.005826
      5.34062      1.30733      6.49168         0.006645     -0.008636     -0.002164
      5.40033      9.13886      1.63277         0.001970     -0.000791     -0.004374
      5.38227      6.78096      6.37889        -0.001258      0.006725     -0.003267
     -3.68125     11.77169      1.54454        -0.004375      0.002127      0.005262
      1.51149      5.18436      8.20918        -0.002418      0.004173      0.002930
      1.58083     10.65077      8.19869         0.003025     -0.001299     -0.006213
      8.37125      1.23446      3.31053        -0.009451      0.000501      0.007577
      8.45747      9.23251     13.07780        -0.004147     -0.000056      0.005850
      8.41569      6.65047      3.29095        -0.000223      0.000198     -0.004797
     10.63576      0.14731     13.13757         0.006236     -0.000129     -0.003635
      1.53921      2.76593     12.99209        -0.002926      0.002913      0.002414
     11.76153      1.32234      1.92735         0.006342      0.017748      0.008518
     -1.87981      9.29500     11.69169        -0.002478     -0.003340      0.011118
      0.03208      5.44007     11.88313        -0.025709      0.001411     -0.004818
     -1.81497      6.91181      7.96958        -0.020198      0.023492      0.012591
      1.84276      6.65569      7.97735         0.021020      0.008580     -0.004444
      6.83357      1.56114      6.85739         0.007724      0.009216      0.000670
      4.92665     10.85445     13.16224        -0.003232      0.006497      0.013053
      6.80041      9.47807      2.12582         0.001126     -0.001420     -0.000766
     -4.77059     10.57250     12.73746        -0.004818     -0.015741     -0.004589
      8.82347      2.63975      2.98758         0.004222     -0.004481     -0.001328
      4.99726      5.31436      6.46990         0.006221      0.016331      0.004929
      4.94648      2.97502      3.38037         0.013113     -0.025034      0.014685
      2.04016      8.96027     11.16312        -0.009187     -0.012024      0.002379
      0.09053     10.37031      7.84213         0.026597      0.007069      0.012323
      8.72714      5.03561      6.75853         0.002985     -0.009496     -0.018169
      0.12986      2.42040     12.52723        -0.003784     -0.005897      0.000805
      2.03887      1.07424      1.48469         0.000208     -0.001008     -0.012011
      6.92817      6.44805      2.79787         0.014889      0.001384      0.004388
     11.34667      3.75996      2.36862        -0.002990      0.000138      0.001554
     -2.27312     11.74856     12.05496         0.000539      0.006711      0.002611
     -2.07290      4.14755     12.23121         0.007582     -0.002283      0.004877
     11.14331      4.19762      7.55390        -0.013123     -0.002070     -0.010570
      4.32163      7.69986      6.96720        -0.013354      0.002159      0.006586
      4.84202      0.25119      7.50874        -0.011045      0.007162      0.011514
      4.31964      8.17130     12.32298         0.005360      0.008258      0.012253
      4.81248      8.00723      2.51969        -0.002307      0.003572      0.002910
      4.25056      0.33055      2.45825        -0.006696      0.004342     -0.007612
     -4.23881      7.74566      7.17067         0.014614     -0.008794      0.006071
      2.12263      3.86330     12.05141         0.005857     -0.020332      0.000782
      2.67441      3.78251      2.22387         0.003852     -0.002097      0.008132
      2.70095     11.57319     12.23136         0.011306     -0.010834      0.018673
      9.01578      7.78522      2.47691        -0.006976      0.003721     -0.006732
      2.07957     11.68109      7.16017        -0.014730      0.000297      0.006693
      2.55687      4.26103      7.62331        -0.009579      0.008784      0.020974
     -4.37873      8.11916     12.36947        -0.003642      0.013721      0.011515
      9.25434      0.18683      2.66099        -0.006578      0.008159      0.013082
     -0.05384      2.83323      2.07196        -0.002439      0.000013      0.001594
      0.02848     10.89614     11.78192         0.003703      0.003316      0.011294
     -2.16161      6.55794     11.74179         0.001428      0.008183     -0.001594
      0.14163      4.86143      7.68004        -0.002192     -0.006549     -0.003453
      2.37564      9.39787      7.99028        -0.006543      0.004899      0.002079
      4.56264      2.56075      6.72702         0.003626     -0.024991     -0.003680
      7.02847      9.08790     12.57907         0.006993      0.001074      0.001971
      4.47765     10.31632      1.82443        -0.002630     -0.008058     -0.009112
      2.45491      1.57927     12.83072        -0.000327      0.015678      0.007476
      9.14596      5.37884      2.94802        -0.001403     -0.001219      0.000883
      6.73568      7.05354      6.97973        -0.016454     -0.000585     -0.003130
      6.93587      0.99716      2.90516        -0.002800      0.002969      0.002576
     -2.36871      9.46598      7.74210        -0.012372     -0.016370      0.012167
      2.44503      6.44463     11.74605         0.012126     -0.000517     -0.005433
      4.45813      5.49848      3.02714        -0.012173     -0.000287      0.004594
     11.23443      1.46010     12.64991        -0.005122     -0.005558      0.008918
     -4.30233     10.47165      2.04220         0.003643      0.006437     -0.003565
      9.28452      2.47670      6.98339        -0.000805      0.005959     -0.002290
     -1.59600      2.95036      0.11065        -0.002851     -0.010264      0.005495
     -1.53582     10.96486      9.84122        -0.005218      0.002595     -0.021046
     -1.45382      4.92144      9.94551         0.000488     -0.001907      0.008044
      3.80713      7.59185      9.78584        -0.001979     -0.002114     -0.014429
      5.24143      0.73461      5.09851        -0.003730      0.004031     -0.015381
      5.41139      8.62687      0.20999        -0.001881     -0.008419      0.002829
     -3.11407     11.57927      0.12972        -0.005936     -0.011876      0.012630
     10.37709      3.83682      5.05097        -0.001949     -0.003263      0.004782
      5.44420      7.18524      4.86596         0.000560     -0.005002     -0.012365
     -3.47347      8.10284      9.67451         0.011120      0.003905     -0.016400
      1.51312      4.90268      9.74948         0.015674      0.001955     -0.008793
      3.05957      4.13080      4.81656        -0.007722      0.010463     -0.025144
     10.07641      0.31757     14.55758         0.005270      0.001654     -0.020733
      8.52439      8.98738     14.58328         0.004195      0.012198      0.000510
      8.48302      0.99769      4.85761         0.003897      0.008168     -0.001532
      1.68744     11.24428      9.58182        -0.007387     -0.010020     -0.014244
      1.53432      3.30766     14.40368        -0.001086      0.001275      0.008683
      8.39483      6.98902      4.75407        -0.004798      0.002894     -0.012852
 -----------------------------------------------------------------------------------
    total drift:                               -0.298427      0.151235      0.388913


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97232953 eV

  energy  without entropy=    -1008.97232953  energy(sigma->0) =    -1008.97232953
 
 d Force = 0.1958519E-03[ 0.189E-03, 0.203E-03]  d Energy = 0.1509762E-03 0.449E-04
 d Force =-0.2569242E+00[-0.257E+00,-0.256E+00]  d Ewald  =-0.1687844E+00-0.881E-01


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


    POTLOK:  cpu time      2.3223: real time      2.3278


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


 stress matrix after NEB project (eV)
     -0.49290     -0.02394     -0.03456
     -0.02629     -0.63918     -0.03313
     -0.03444     -0.03085     -0.59789
  FORCES: max atom, RMS     0.034547    0.014314
  FORCE total and by dimension    0.149447    0.026597
  Stress total and by dimension    1.007311    0.639184
 Conjugate gradient step on ions:
 trial-energy change:   -0.000151  1 .order   -0.000235   -0.000232   -0.000237
  (g-gl).g = 0.135E-03      g.g   = 0.498E-03  gl.gl    = 0.126E-02
 g(Force)  = 0.434E-03   g(Stress)= 0.635E-04 ortho     =-0.465E-04
 gamma     =   0.10712
 trial     =   0.47092
 opt step  =   1.88368  (harmonic =   1.88368) maximal distance =0.00171760
 next E    = -1008.973148   (d E  =  -0.00097)


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


    WAVPRE:  cpu time      0.0209: real time      0.0211
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45317.23 KBytes
  max/ min on nodes  :       1550.98        991.91

    ORTHCH:  cpu time      0.1639: real time      0.1643
    POTLOK:  cpu time      2.3298: real time      2.3353
    EDDIAG:  cpu time      0.4998: real time      0.5010
     LOOP+:  cpu time     68.3963: real time     68.5656


--------------------------------------- Ionic step       19  -------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    TRIAL :  cpu time      2.8995: real time      2.9063
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9071: real time      2.9140

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.5905001E-03  (-0.1910013E-01)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3402341 magnetization       0.0574899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65841.38446040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67311145
  PAW double counting   =     84560.35451777   -91994.74781041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52674442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97173294 eV

  energy without entropy =    -1008.97173294  energy(sigma->0) =    -1008.97173294


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




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


    TRIAL :  cpu time      3.1543: real time      3.1617
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1554: real time      3.1631

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.6925575E-03  (-0.6925562E-03)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3402341 magnetization       0.0574899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65841.38446040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67311145
  PAW double counting   =     84560.35451777   -91994.74781041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52743697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97242549 eV

  energy without entropy =    -1008.97242549  energy(sigma->0) =    -1008.97242549


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




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


    TRIAL :  cpu time      3.4410: real time      3.4492
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4421: real time      3.4505

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.6517221E-04  (-0.6517335E-04)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3402341 magnetization       0.0574899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65841.38446040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67311145
  PAW double counting   =     84560.35451777   -91994.74781041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52750215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97249067 eV

  energy without entropy =    -1008.97249067  energy(sigma->0) =    -1008.97249067


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




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


    TRIAL :  cpu time      2.4587: real time      2.4645
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4597: real time      2.4660

 eigenvalue-minimisations  :  2310
 total energy-change (2. order) :-0.5062946E-05  (-0.5062089E-05)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3402341 magnetization       0.0574899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65841.38446040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67311145
  PAW double counting   =     84560.35451777   -91994.74781041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52750721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97249573 eV

  energy without entropy =    -1008.97249573  energy(sigma->0) =    -1008.97249573


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    TRIAL :  cpu time      2.0605: real time      2.0654
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      2.2273: real time      2.2329

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.7733906E-06  (-0.7736481E-06)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3463738 magnetization       0.0576853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65841.38446040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67311145
  PAW double counting   =     84560.35451777   -91994.74781041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52750798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97249650 eV

  energy without entropy =    -1008.97249650  energy(sigma->0) =    -1008.97249650


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5365: real time      0.5378
    SETDIJ:  cpu time      1.7909: real time      1.7952
    TRIAL :  cpu time      1.9338: real time      1.9387
    CORREC:  cpu time      3.2398: real time      3.2477
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.6573: real time      7.6764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7264563E-03  (-0.4607360E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3480637 magnetization       0.0577209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65833.77437805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.24670871
  PAW double counting   =     84581.54543671   -92016.33992824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.30926225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97177005 eV

  energy without entropy =    -1008.97177005  energy(sigma->0) =    -1008.97177005


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4870: real time      0.4882
    SETDIJ:  cpu time      1.8049: real time      1.8091
    TRIAL :  cpu time      1.9033: real time      1.9081
    CORREC:  cpu time     13.0978: real time     13.1298
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time     17.4507: real time     17.4937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4422128E-04  (-0.1760991E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3522325 magnetization       0.0577084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65834.27478123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27070534
  PAW double counting   =     84581.59139318   -92016.53144094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.68734368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97181427 eV

  energy without entropy =    -1008.97181427  energy(sigma->0) =    -1008.97181427


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4901
    SETDIJ:  cpu time      1.8053: real time      1.8096
    TRIAL :  cpu time      2.0237: real time      2.0288
    CORREC:  cpu time      3.2461: real time      3.2541
    CHARGE:  cpu time      0.1667: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      7.7323: real time      7.7512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2464549E-03  (-0.3867883E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3611152 magnetization       0.0573129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65840.81504425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69224521
  PAW double counting   =     84569.62875581   -92004.03424993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.10292772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97156781 eV

  energy without entropy =    -1008.97156781  energy(sigma->0) =    -1008.97156781


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4938: real time      0.4949
    SETDIJ:  cpu time      1.8628: real time      1.8672
    TRIAL :  cpu time      1.8691: real time      1.8738
    CORREC:  cpu time      3.2404: real time      3.2484
    CHARGE:  cpu time      0.1704: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      7.6374: real time      7.6566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4151790E-03  (-0.1498058E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3637435 magnetization       0.0572493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65839.35465675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60198403
  PAW double counting   =     84571.03081107   -92005.75315266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.15662176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97198299 eV

  energy without entropy =    -1008.97198299  energy(sigma->0) =    -1008.97198299


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5191: real time      0.5203
    SETDIJ:  cpu time      1.8171: real time      1.8214
    TRIAL :  cpu time      1.8740: real time      1.8787
    CORREC:  cpu time      3.1960: real time      3.2038
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.5634: real time      7.5821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1343684E-03  (-0.5098736E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3606594 magnetization       0.0573531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65838.62664984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55265737
  PAW double counting   =     84572.21419969   -92007.08388123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.68809640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97211736 eV

  energy without entropy =    -1008.97211736  energy(sigma->0) =    -1008.97211736


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5097: real time      0.5109
    SETDIJ:  cpu time      1.9435: real time      1.9481
    TRIAL :  cpu time      1.8662: real time      1.8709
    CORREC:  cpu time      3.2508: real time      3.2587
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.7268: real time      7.7459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2420050E-04  (-0.2150945E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3568754 magnetization       0.0574315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65838.21834588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52626025
  PAW double counting   =     84572.91437960   -92007.69385702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.16023157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97214156 eV

  energy without entropy =    -1008.97214156  energy(sigma->0) =    -1008.97214156


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5032: real time      0.5044
    SETDIJ:  cpu time      1.8706: real time      1.8750
    TRIAL :  cpu time      1.9309: real time      1.9357
    CORREC:  cpu time      3.2277: real time      3.2356
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.6908: real time      7.7099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4560396E-05  (-0.1081458E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3550507 magnetization       0.0574304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65837.98942608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51126200
  PAW double counting   =     84573.43181570   -92008.10363027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.48181142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97213700 eV

  energy without entropy =    -1008.97213700  energy(sigma->0) =    -1008.97213700


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




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5550: real time      0.5563
    SETDIJ:  cpu time      1.8494: real time      1.8537
    TRIAL :  cpu time      1.8467: real time      1.8513
    CORREC:  cpu time      3.2094: real time      3.2172
    EDDIAG:  cpu time      0.5073: real time      0.5084
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      8.1258: real time      8.1458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4751055E-06  (-0.7147299E-05)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3528991 magnetization       0.0574278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.50006696
  Ewald energy   TEWEN  =     -3616.11725550
  -Hartree energ DENC   =    -65837.94159000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50746049
  PAW double counting   =     84573.67058021   -92008.30837352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.55986772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97213747 eV

  energy without entropy =    -1008.97213747  energy(sigma->0) =    -1008.97213747


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


  average scaling for gradient   0.5665


 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 -86.1276       2 -53.9261       3 -54.1846       4 -54.2175       5 -53.7683
       6 -51.7154       7 -51.9296       8 -52.4399       9 -51.6579      10-106.0000
      11-105.8998      12-105.5070      13-105.8856      14-105.4008      15-106.0252
      16-104.7461      17-106.0112      18-105.3405      19-105.6635      20-105.8186
      21-105.3312      22-104.7912      23-105.6367      24 -84.8937      25 -85.5224
      26 -85.1843      27 -86.0259      28 -85.4133      29 -85.2321      30 -85.0241
      31 -85.2616      32 -86.1251      33 -85.5019      34 -84.8969      35 -85.1961
      36 -85.0646      37 -85.4128      38-125.2973      39-125.5176      40-126.2110
      41-123.5355      42-125.4814      43-126.8038      44-125.2881      45-125.5682
      46-125.2958      47-125.4897      48-125.3928      49-123.9399      50-124.3063
      51-126.8625      52-123.4750      53-125.5583      54-125.2496      55-126.2159
      56-125.0453      57-125.5732      58-125.3405      59-123.4207      60-125.4783
      61-126.7319      62-124.1484      63-126.2304      64-125.3382      65-123.4507
      66-126.2711      67-123.8107      68-125.4177      69-125.3549      70-126.7819
      71-125.3932      72-125.0470      73-125.5985      74-125.0462      75-125.5772
      76-125.3058      77-125.0511      78-126.0709      79-125.8747      80-125.0774
      81-125.6592      82-125.6495      83-125.3019      84-125.0607      85-125.5140
      86-125.0951      87-125.3009      88-125.0715      89-125.2930      90-125.2743
      91-125.0673      92-125.2926      93-126.6195      94-125.1562      95-124.8794
      96-125.8841      97-125.4612      98-125.3208      99-123.6667     100-126.1870
     101-123.6776     102-126.3212     103-123.7565     104-125.3445     105-125.3000
     106-126.5957     107-125.9619     108-125.4132     109-125.1590
 
 
 
 E-fermi :   1.7408     XC(G=0):  -6.5009     alpha+bet : -5.9194

 Fermi energy:         1.7407667120

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1645      1.00000
      2    -140.1306      1.00000
      3    -139.8727      1.00000
      4    -139.7129      1.00000
      5    -138.3762      1.00000
      6    -137.8646      1.00000
      7    -137.6488      1.00000
      8    -137.5938      1.00000
      9    -113.5222      1.00000
     10    -106.8500      1.00000
     11    -106.8381      1.00000
     12    -106.8242      1.00000
     13    -106.7230      1.00000
     14    -106.7101      1.00000
     15    -106.6428      1.00000
     16    -106.4872      1.00000
     17    -106.4610      1.00000
     18    -106.3310      1.00000
     19    -106.2236      1.00000
     20    -106.1647      1.00000
     21    -106.1540      1.00000
     22    -105.6147      1.00000
     23    -105.5691      1.00000
     24     -94.4168      1.00000
     25     -94.3966      1.00000
     26     -94.3802      1.00000
     27     -94.3666      1.00000
     28     -94.3339      1.00000
     29     -94.2987      1.00000
     30     -94.1142      1.00000
     31     -94.1026      1.00000
     32     -94.0569      1.00000
     33     -93.9511      1.00000
     34     -93.9406      1.00000
     35     -93.8960      1.00000
     36     -92.6161      1.00000
     37     -92.5916      1.00000
     38     -92.5689      1.00000
     39     -92.1142      1.00000
     40     -92.0680      1.00000
     41     -92.0559      1.00000
     42     -91.9094      1.00000
     43     -91.8511      1.00000
     44     -91.8469      1.00000
     45     -91.8366      1.00000
     46     -91.7904      1.00000
     47     -91.7801      1.00000
     48     -69.4916      1.00000
     49     -69.4305      1.00000
     50     -69.3611      1.00000
     51     -66.5905      1.00000
     52     -66.5852      1.00000
     53     -66.5775      1.00000
     54     -66.5687      1.00000
     55     -66.5674      1.00000
     56     -66.5628      1.00000
     57     -66.5512      1.00000
     58     -66.5463      1.00000
     59     -66.5456      1.00000
     60     -66.4633      1.00000
     61     -66.4571      1.00000
     62     -66.4537      1.00000
     63     -66.4413      1.00000
     64     -66.4364      1.00000
     65     -66.4212      1.00000
     66     -66.3980      1.00000
     67     -66.3709      1.00000
     68     -66.3451      1.00000
     69     -66.2419      1.00000
     70     -66.2187      1.00000
     71     -66.2141      1.00000
     72     -66.2020      1.00000
     73     -66.1863      1.00000
     74     -66.1521      1.00000
     75     -66.0859      1.00000
     76     -66.0666      1.00000
     77     -66.0266      1.00000
     78     -65.9799      1.00000
     79     -65.9627      1.00000
     80     -65.9214      1.00000
     81     -65.9154      1.00000
     82     -65.9102      1.00000
     83     -65.8988      1.00000
     84     -65.8887      1.00000
     85     -65.8592      1.00000
     86     -65.8495      1.00000
     87     -65.3854      1.00000
     88     -65.3422      1.00000
     89     -65.3380      1.00000
     90     -65.3015      1.00000
     91     -65.2982      1.00000
     92     -65.2560      1.00000
     93     -25.6583      1.00000
     94     -25.3381      1.00000
     95     -24.9578      1.00000
     96     -24.9535      1.00000
     97     -24.9274      1.00000
     98     -24.8652      1.00000
     99     -24.6711      1.00000
    100     -24.6399      1.00000
    101     -24.5246      1.00000
    102     -24.4956      1.00000
    103     -24.3367      1.00000
    104     -24.3017      1.00000
    105     -24.1830      1.00000
    106     -24.1594      1.00000
    107     -23.8941      1.00000
    108     -23.3353      1.00000
    109     -23.2862      1.00000
    110     -23.1593      1.00000
    111     -23.1148      1.00000
    112     -22.9404      1.00000
    113     -22.8660      1.00000
    114     -22.8304      1.00000
    115     -22.7162      1.00000
    116     -22.6052      1.00000
    117     -22.5735      1.00000
    118     -22.5414      1.00000
    119     -22.4790      1.00000
    120     -22.4337      1.00000
    121     -22.3736      1.00000
    122     -22.3289      1.00000
    123     -22.2903      1.00000
    124     -22.2440      1.00000
    125     -22.2368      1.00000
    126     -22.2243      1.00000
    127     -22.1922      1.00000
    128     -22.1657      1.00000
    129     -22.1340      1.00000
    130     -22.1086      1.00000
    131     -22.0139      1.00000
    132     -21.9891      1.00000
    133     -21.9705      1.00000
    134     -21.9662      1.00000
    135     -21.9573      1.00000
    136     -21.9556      1.00000
    137     -21.9407      1.00000
    138     -21.9341      1.00000
    139     -21.9063      1.00000
    140     -21.9009      1.00000
    141     -21.8734      1.00000
    142     -21.8554      1.00000
    143     -21.8371      1.00000
    144     -21.7969      1.00000
    145     -21.7947      1.00000
    146     -21.7660      1.00000
    147     -21.7407      1.00000
    148     -21.7381      1.00000
    149     -21.7120      1.00000
    150     -21.6825      1.00000
    151     -21.6636      1.00000
    152     -21.6334      1.00000
    153     -21.3230      1.00000
    154     -20.7354      1.00000
    155     -20.6763      1.00000
    156     -20.5372      1.00000
    157     -20.4260      1.00000
    158     -20.3790      1.00000
    159     -20.0319      1.00000
    160     -19.9671      1.00000
    161     -19.7985      1.00000
    162     -19.7437      1.00000
    163     -19.6940      1.00000
    164     -19.5282      1.00000
    165     -14.0799      1.00000
    166     -13.2774      1.00000
    167     -13.2246      1.00000
    168     -13.1313      1.00000
    169     -12.9934      1.00000
    170     -12.5798      1.00000
    171     -12.1700      1.00000
    172     -12.1119      1.00000
    173     -12.0647      1.00000
    174     -12.0096      1.00000
    175     -11.7923      1.00000
    176     -11.7873      1.00000
    177     -11.7497      1.00000
    178     -11.4967      1.00000
    179     -11.3823      1.00000
    180     -10.8023      1.00000
    181     -10.7907      1.00000
    182     -10.7686      1.00000
    183     -10.6845      1.00000
    184     -10.4598      1.00000
    185     -10.2853      1.00000
    186     -10.2383      1.00000
    187     -10.1923      1.00000
    188     -10.1335      1.00000
    189     -10.0141      1.00000
    190      -9.9803      1.00000
    191      -9.9317      1.00000
    192      -9.8546      1.00000
    193      -9.7569      1.00000
    194      -9.7313      1.00000
    195      -9.6959      1.00000
    196      -9.5466      1.00000
    197      -9.5177      1.00000
    198      -9.4965      1.00000
    199      -9.3918      1.00000
    200      -9.3379      1.00000
    201      -9.2937      1.00000
    202      -9.2457      1.00000
    203      -9.1490      1.00000
    204      -9.1342      1.00000
    205      -9.0714      1.00000
    206      -9.0187      1.00000
    207      -8.9819      1.00000
    208      -8.9077      1.00000
    209      -8.8907      1.00000
    210      -8.8643      1.00000
    211      -8.8392      1.00000
    212      -8.8268      1.00000
    213      -8.8029      1.00000
    214      -8.7714      1.00000
    215      -8.7105      1.00000
    216      -8.6384      1.00000
    217      -8.5688      1.00000
    218      -8.5295      1.00000
    219      -8.4950      1.00000
    220      -8.4448      1.00000
    221      -8.4238      1.00000
    222      -8.4023      1.00000
    223      -8.2722      1.00000
    224      -8.2166      1.00000
    225      -7.9762      1.00000
    226      -7.9333      1.00000
    227      -7.6179      1.00000
    228      -7.5917      1.00000
    229      -7.3972      1.00000
    230      -7.3716      1.00000
    231      -7.3487      1.00000
    232      -7.3103      1.00000
    233      -7.1608      1.00000
    234      -7.1313      1.00000
    235      -7.0898      1.00000
    236      -7.0319      1.00000
    237      -6.9995      1.00000
    238      -6.9462      1.00000
    239      -6.8307      1.00000
    240      -6.7919      1.00000
    241      -6.7502      1.00000
    242      -6.7070      1.00000
    243      -6.6406      1.00000
    244      -6.6389      1.00000
    245      -6.6080      1.00000
    246      -6.5600      1.00000
    247      -6.5464      1.00000
    248      -6.5141      1.00000
    249      -6.5132      1.00000
    250      -6.4764      1.00000
    251      -6.4730      1.00000
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    253      -6.4067      1.00000
    254      -6.3840      1.00000
    255      -6.3665      1.00000
    256      -6.3604      1.00000
    257      -6.3392      1.00000
    258      -6.3000      1.00000
    259      -6.2818      1.00000
    260      -6.2648      1.00000
    261      -6.2384      1.00000
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    263      -6.1218      1.00000
    264      -6.0891      1.00000
    265      -6.0778      1.00000
    266      -5.9542      1.00000
    267      -5.9247      1.00000
    268      -5.8722      1.00000
    269      -5.8502      1.00000
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    271      -5.8292      1.00000
    272      -5.8088      1.00000
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    289      -5.3132      1.00000
    290      -5.2928      1.00000
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    293      -5.2345      1.00000
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    300      -5.0987      1.00000
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    302      -5.0737      1.00000
    303      -5.0509      1.00000
    304      -5.0274      1.00000
    305      -5.0146      1.00000
    306      -4.9885      1.00000
    307      -4.9576      1.00000
    308      -4.9390      1.00000
    309      -4.9272      1.00000
    310      -4.8550      1.00000
    311      -4.8469      1.00000
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    315      -4.6355      1.00000
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    318      -4.5752      1.00000
    319      -4.5194      1.00000
    320      -4.4954      1.00000
    321      -4.4846      1.00000
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    325      -4.3322      1.00000
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    370      -3.1793      1.00000
    371      -3.0283      1.00000
    372      -2.9155      1.00000
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    380      -2.1108      1.00000
    381      -0.1069      1.00000
    382      -0.0585      1.00000
    383      -0.0381      1.00000
    384      -0.0074      1.00000
    385       0.0414      1.00000
    386       1.1676      1.00000
    387       3.3635      0.00000
    388       4.0419      0.00000
    389       4.1389      0.00000
    390       4.4976      0.00000
    391       4.5049      0.00000
    392       4.6370      0.00000
    393       4.7496      0.00000
    394       4.8417      0.00000
    395       5.0360      0.00000
    396       5.0877      0.00000
    397       5.1440      0.00000
    398       5.2805      0.00000
    399       5.3390      0.00000
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    411       6.1581      0.00000
    412       6.2453      0.00000
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    414       6.2878      0.00000
    415       6.3478      0.00000
    416       6.4027      0.00000
    417       6.4799      0.00000
    418       6.4985      0.00000
    419       6.5216      0.00000
    420       6.5580      0.00000
    421       6.5982      0.00000
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    450       7.3980      0.00000
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    520       9.4729      0.00000
 Fermi energy:         1.7407667120

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1645      1.00000
      2    -140.1306      1.00000
      3    -139.8726      1.00000
      4    -139.7130      1.00000
      5    -138.3761      1.00000
      6    -137.8646      1.00000
      7    -137.6489      1.00000
      8    -137.5938      1.00000
      9    -113.3811      1.00000
     10    -106.8500      1.00000
     11    -106.8377      1.00000
     12    -106.8242      1.00000
     13    -106.7230      1.00000
     14    -106.7101      1.00000
     15    -106.6427      1.00000
     16    -106.4872      1.00000
     17    -106.4610      1.00000
     18    -106.3309      1.00000
     19    -106.2236      1.00000
     20    -106.1647      1.00000
     21    -106.1540      1.00000
     22    -105.6147      1.00000
     23    -105.5691      1.00000
     24     -94.4168      1.00000
     25     -94.3965      1.00000
     26     -94.3802      1.00000
     27     -94.3665      1.00000
     28     -94.3339      1.00000
     29     -94.2987      1.00000
     30     -94.1142      1.00000
     31     -94.1028      1.00000
     32     -94.0569      1.00000
     33     -93.9511      1.00000
     34     -93.9405      1.00000
     35     -93.8960      1.00000
     36     -92.6157      1.00000
     37     -92.5916      1.00000
     38     -92.5687      1.00000
     39     -92.1142      1.00000
     40     -92.0679      1.00000
     41     -92.0559      1.00000
     42     -91.9094      1.00000
     43     -91.8511      1.00000
     44     -91.8469      1.00000
     45     -91.8366      1.00000
     46     -91.7904      1.00000
     47     -91.7801      1.00000
     48     -69.3152      1.00000
     49     -69.2814      1.00000
     50     -69.2292      1.00000
     51     -66.5905      1.00000
     52     -66.5848      1.00000
     53     -66.5775      1.00000
     54     -66.5687      1.00000
     55     -66.5670      1.00000
     56     -66.5628      1.00000
     57     -66.5511      1.00000
     58     -66.5456      1.00000
     59     -66.5454      1.00000
     60     -66.4633      1.00000
     61     -66.4571      1.00000
     62     -66.4537      1.00000
     63     -66.4413      1.00000
     64     -66.4364      1.00000
     65     -66.4212      1.00000
     66     -66.3978      1.00000
     67     -66.3708      1.00000
     68     -66.3450      1.00000
     69     -66.2419      1.00000
     70     -66.2187      1.00000
     71     -66.2141      1.00000
     72     -66.2020      1.00000
     73     -66.1863      1.00000
     74     -66.1521      1.00000
     75     -66.0859      1.00000
     76     -66.0665      1.00000
     77     -66.0266      1.00000
     78     -65.9799      1.00000
     79     -65.9627      1.00000
     80     -65.9214      1.00000
     81     -65.9154      1.00000
     82     -65.9102      1.00000
     83     -65.8988      1.00000
     84     -65.8887      1.00000
     85     -65.8592      1.00000
     86     -65.8495      1.00000
     87     -65.3854      1.00000
     88     -65.3422      1.00000
     89     -65.3380      1.00000
     90     -65.3015      1.00000
     91     -65.2982      1.00000
     92     -65.2560      1.00000
     93     -25.6580      1.00000
     94     -25.3378      1.00000
     95     -24.9573      1.00000
     96     -24.9528      1.00000
     97     -24.9272      1.00000
     98     -24.8652      1.00000
     99     -24.6688      1.00000
    100     -24.6383      1.00000
    101     -24.5235      1.00000
    102     -24.4938      1.00000
    103     -24.3366      1.00000
    104     -24.3017      1.00000
    105     -24.1830      1.00000
    106     -24.1594      1.00000
    107     -23.8940      1.00000
    108     -23.3347      1.00000
    109     -23.2861      1.00000
    110     -23.1571      1.00000
    111     -23.1138      1.00000
    112     -22.9396      1.00000
    113     -22.8659      1.00000
    114     -22.8301      1.00000
    115     -22.7151      1.00000
    116     -22.6033      1.00000
    117     -22.5718      1.00000
    118     -22.5407      1.00000
    119     -22.4767      1.00000
    120     -22.4316      1.00000
    121     -22.3733      1.00000
    122     -22.3288      1.00000
    123     -22.2767      1.00000
    124     -22.2426      1.00000
    125     -22.2354      1.00000
    126     -22.2239      1.00000
    127     -22.1921      1.00000
    128     -22.1655      1.00000
    129     -22.1338      1.00000
    130     -22.1019      1.00000
    131     -22.0128      1.00000
    132     -21.9885      1.00000
    133     -21.9698      1.00000
    134     -21.9649      1.00000
    135     -21.9572      1.00000
    136     -21.9508      1.00000
    137     -21.9401      1.00000
    138     -21.9338      1.00000
    139     -21.9042      1.00000
    140     -21.9006      1.00000
    141     -21.8732      1.00000
    142     -21.8549      1.00000
    143     -21.8370      1.00000
    144     -21.7967      1.00000
    145     -21.7931      1.00000
    146     -21.7633      1.00000
    147     -21.7406      1.00000
    148     -21.7380      1.00000
    149     -21.7118      1.00000
    150     -21.6824      1.00000
    151     -21.6635      1.00000
    152     -21.6334      1.00000
    153     -21.2663      1.00000
    154     -20.7352      1.00000
    155     -20.6398      1.00000
    156     -20.5371      1.00000
    157     -20.4259      1.00000
    158     -20.3748      1.00000
    159     -20.0319      1.00000
    160     -19.9667      1.00000
    161     -19.7985      1.00000
    162     -19.7435      1.00000
    163     -19.6939      1.00000
    164     -19.5281      1.00000
    165     -14.0794      1.00000
    166     -13.2758      1.00000
    167     -13.2243      1.00000
    168     -13.1305      1.00000
    169     -12.9927      1.00000
    170     -12.5791      1.00000
    171     -12.1690      1.00000
    172     -12.1115      1.00000
    173     -12.0642      1.00000
    174     -12.0080      1.00000
    175     -11.7921      1.00000
    176     -11.7868      1.00000
    177     -11.7494      1.00000
    178     -11.4966      1.00000
    179     -11.3821      1.00000
    180     -10.8014      1.00000
    181     -10.7888      1.00000
    182     -10.7681      1.00000
    183     -10.6839      1.00000
    184     -10.4581      1.00000
    185     -10.2834      1.00000
    186     -10.2368      1.00000
    187     -10.1911      1.00000
    188     -10.1328      1.00000
    189     -10.0133      1.00000
    190      -9.9796      1.00000
    191      -9.9295      1.00000
    192      -9.8534      1.00000
    193      -9.7563      1.00000
    194      -9.7305      1.00000
    195      -9.6943      1.00000
    196      -9.5459      1.00000
    197      -9.5167      1.00000
    198      -9.4959      1.00000
    199      -9.3909      1.00000
    200      -9.3376      1.00000
    201      -9.2927      1.00000
    202      -9.2441      1.00000
    203      -9.1472      1.00000
    204      -9.1336      1.00000
    205      -9.0706      1.00000
    206      -9.0175      1.00000
    207      -8.9814      1.00000
    208      -8.9065      1.00000
    209      -8.8902      1.00000
    210      -8.8638      1.00000
    211      -8.8371      1.00000
    212      -8.8264      1.00000
    213      -8.8027      1.00000
    214      -8.7712      1.00000
    215      -8.7103      1.00000
    216      -8.6380      1.00000
    217      -8.5682      1.00000
    218      -8.5284      1.00000
    219      -8.4937      1.00000
    220      -8.4438      1.00000
    221      -8.4234      1.00000
    222      -8.4010      1.00000
    223      -8.2709      1.00000
    224      -8.2162      1.00000
    225      -7.9543      1.00000
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    227      -7.6097      1.00000
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    232      -7.3086      1.00000
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    238      -6.9447      1.00000
    239      -6.8304      1.00000
    240      -6.7912      1.00000
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    242      -6.7003      1.00000
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    250      -6.4760      1.00000
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    253      -6.4051      1.00000
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    255      -6.3655      1.00000
    256      -6.3589      1.00000
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    258      -6.2994      1.00000
    259      -6.2814      1.00000
    260      -6.2613      1.00000
    261      -6.2370      1.00000
    262      -6.1508      1.00000
    263      -6.1210      1.00000
    264      -6.0860      1.00000
    265      -6.0756      1.00000
    266      -5.9527      1.00000
    267      -5.9241      1.00000
    268      -5.8712      1.00000
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    272      -5.8081      1.00000
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    276      -5.7026      1.00000
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    473       8.0389      0.00000
    474       8.0475      0.00000
    475       8.0888      0.00000
    476       8.1148      0.00000
    477       8.1214      0.00000
    478       8.1654      0.00000
    479       8.1802      0.00000
    480       8.2534      0.00000
    481       8.2696      0.00000
    482       8.2837      0.00000
    483       8.2845      0.00000
    484       8.3156      0.00000
    485       8.3672      0.00000
    486       8.3914      0.00000
    487       8.4515      0.00000
    488       8.4626      0.00000
    489       8.4848      0.00000
    490       8.5386      0.00000
    491       8.5914      0.00000
    492       8.6111      0.00000
    493       8.6208      0.00000
    494       8.6627      0.00000
    495       8.7013      0.00000
    496       8.7547      0.00000
    497       8.7643      0.00000
    498       8.7813      0.00000
    499       8.8027      0.00000
    500       8.8398      0.00000
    501       8.8499      0.00000
    502       8.8934      0.00000
    503       8.9198      0.00000
    504       8.9404      0.00000
    505       8.9531      0.00000
    506       8.9789      0.00000
    507       8.9991      0.00000
    508       9.0271      0.00000
    509       9.0722      0.00000
    510       9.1370      0.00000
    511       9.1768      0.00000
    512       9.2117      0.00000
    513       9.2473      0.00000
    514       9.2783      0.00000
    515       9.2994      0.00000
    516       9.3202      0.00000
    517       9.3284      0.00000
    518       9.4026      0.00000
    519       9.4158      0.00000
    520       9.4839      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.945  15.970 -16.250  -0.008   0.010   0.009  -0.008   0.009
 15.970   3.730  -6.564   0.009  -0.001  -0.005   0.010  -0.000
-16.250  -6.564  15.480  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.920  -0.003   0.004 -63.580  -0.002
  0.010  -0.001   0.002  -0.003 -72.973  -0.009  -0.002 -63.627
  0.009  -0.005   0.006   0.004  -0.009 -72.930   0.003  -0.008
 -0.008   0.010  -0.004 -63.580  -0.002   0.003 -55.491  -0.002
  0.009  -0.000   0.002  -0.002 -63.627  -0.008  -0.002 -55.531
  0.008  -0.005   0.005   0.003  -0.008 -63.590   0.002  -0.006
 -0.040  -0.017   0.055   8.757  -0.001   0.004   5.153  -0.001
 -0.001  -0.004   0.012  -0.001   8.742  -0.006  -0.001   5.153
  0.016   0.006  -0.008   0.004  -0.006   8.761   0.010  -0.005
  0.001  -0.003  -0.039   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.017   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.010   0.006   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.012   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.000  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.005
 -0.008  -0.005   0.040  -0.023  -0.000   0.001  -0.022  -0.000
  0.038   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.003   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.002   0.002   0.001  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.003  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.017   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.001   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.004   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.913  15.930 -16.246   0.012   0.011  -0.004   0.012   0.009
 15.930   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.246  -6.500  15.864   0.040   0.004  -0.022   0.023   0.004
  0.012  -0.002   0.040 -72.831  -0.002   0.017 -63.499  -0.001
  0.011  -0.001   0.004  -0.002 -72.850  -0.004  -0.001 -63.533
 -0.004   0.003  -0.022   0.017  -0.004 -72.827   0.004  -0.004
  0.012  -0.003   0.023 -63.499  -0.001   0.004 -55.415  -0.001
  0.009  -0.000   0.004  -0.001 -63.533  -0.004  -0.001 -55.456
 -0.005   0.004  -0.011   0.004  -0.004 -63.507  -0.004  -0.003
  0.021   0.003  -0.049   8.694  -0.008   0.101   5.088  -0.008
  0.002  -0.003   0.008  -0.008   8.850   0.003  -0.008   5.262
 -0.019  -0.006   0.040   0.101   0.003   8.800   0.111   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.003  -0.010  -0.001
 -0.002   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.033   0.005  -0.000   0.015   0.007  -0.000
 -0.087   0.027   0.118   0.012   0.001   0.000   0.009   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.000   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.040   0.014   0.061   0.002   0.001  -0.005   0.002   0.000
  0.156   0.066  -0.032  -0.032  -0.002   0.032  -0.031  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.003  -0.002  -0.002  -0.022   0.002  -0.002  -0.023
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.001
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.005   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.005  -0.001   0.008   0.012  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.004  -0.007  -0.098  -0.005   0.062  -0.107  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.113   0.032   0.018  -0.121  -0.034  -0.020   0.005   0.001  -0.001   0.239  -0.013   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.113  -0.003   2.674   0.017  -0.374  -0.734  -0.018   0.400   0.020   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.017   2.032  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.065
 -0.001   0.018   0.002  -0.374  -0.007   2.262   0.400   0.008  -0.295  -0.010  -0.000   0.009   0.072  -0.004   0.038   0.019
 -0.001  -0.121   0.003  -0.734  -0.018   0.400   0.803   0.019  -0.426  -0.021  -0.001   0.011   0.086  -0.013   0.078   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.071
  0.001  -0.020  -0.002   0.400   0.008  -0.295  -0.426  -0.009   0.336   0.011   0.000  -0.009  -0.079   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.079   0.005   0.072   0.086  -0.006  -0.079  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.078  -0.029  -0.042  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.065   0.019   0.001  -0.071  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.135  -0.000  -0.037   0.009   0.059   0.040  -0.009  -0.065  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.004   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.003   0.000  -0.034  -0.001   0.019   0.028   0.001  -0.016  -0.001  -0.000   0.000  -0.005   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.424   0.014  -0.206  -0.463  -0.016   0.225   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.113  -0.273  -0.012   0.130   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.014   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.066   0.130   0.006  -0.072  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.273  -0.012   0.130   0.305   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.130   0.006  -0.072  -0.148  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.043   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.043  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.115   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.007  -0.004  -0.000  -0.000   0.035  -0.002   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2627: real time      0.2633
    STRESS:  cpu time      3.0242: real time      3.0314
    FORCOR:  cpu time      0.4458: real time      0.4469
    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   963.50007   963.50007   963.50007
  Ewald    -952.82602  -745.32659 -1918.30043   899.32196   375.81364   438.35389
  Hartree 22224.26422 22334.94771 21278.63321   891.38551   356.12155   379.77082
  E(xc)   -4580.95536 -4581.04943 -4580.34759     0.29361    -0.18693     0.26630
  Local  -36629.37598-36942.67620-34723.50289 -1799.61130  -727.32811  -816.54287
  n-local   426.42002   429.46293   418.34339    -1.53460     9.29079     2.36314
  augment  3761.73997  3759.94187  3763.13656     2.48753    -0.64893     0.37465
  Kinetic 14787.66348 14781.61375 14799.01250     7.71791   -13.08951    -4.56719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.43039     0.41410     0.47482     0.06062    -0.02751     0.01873
  in kB       0.29025     0.27926     0.32022     0.04088    -0.01855     0.01263
  external pressure =        0.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.75
      direct lattice vectors                 reciprocal lattice vectors
    13.716254452  0.082828767  0.028019373     0.072653980  0.041880245 -0.000334374
    -6.791703716 11.782488966  0.027571863    -0.000510066  0.084578477 -0.000333144
     0.034041394  0.057908502 14.649663623    -0.000138000 -0.000239285  0.068262220

  length of vectors
    13.716533158 13.599817859 14.649817626     0.083861002  0.084580671  0.068262778


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.786E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.164E+01 0.664E+01 0.827E+00
   -.468E+02 0.198E+03 -.284E+03   0.487E+02 -.193E+03 0.286E+03   -.195E+01 -.501E+01 -.143E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.515E+01 -.842E+01 -.218E+01
   0.251E+03 -.154E+03 0.157E+03   -.257E+03 0.146E+03 -.159E+03   0.536E+01 0.824E+01 0.204E+01
   0.201E+03 -.148E+03 0.239E+03   -.204E+03 0.143E+03 -.239E+03   0.361E+01 0.522E+01 -.110E+00
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.309E+01 0.751E+01 -.171E+01
   0.300E+03 -.951E+02 0.280E+03   -.303E+03 0.889E+02 -.278E+03   0.329E+01 0.615E+01 -.239E+01
   -.115E+03 -.113E+03 -.423E+03   0.117E+03 0.120E+03 0.423E+03   -.172E+01 -.611E+01 -.651E+00
   -.278E+03 0.159E+03 -.175E+03   0.281E+03 -.152E+03 0.173E+03   -.303E+01 -.754E+01 0.140E+01
   -.189E+03 -.117E+03 0.816E+02   0.189E+03 0.115E+03 -.808E+02   0.437E+00 0.170E+01 -.810E+00
   0.284E+03 -.427E+02 0.107E+03   -.284E+03 0.425E+02 -.107E+03   -.172E-01 0.225E+00 -.421E+00
   -.614E+02 0.130E+03 0.663E+02   0.586E+02 -.132E+03 -.687E+02   0.281E+01 0.228E+01 0.249E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.378E+00 -.403E+00 0.721E+00
   0.703E+02 -.189E+03 -.151E+03   -.661E+02 0.193E+03 0.154E+03   -.425E+01 -.342E+01 -.310E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.890E+00 -.144E+01 0.113E+01
   -.522E+02 0.284E+03 0.186E+03   0.460E+02 -.282E+03 -.189E+03   0.622E+01 -.190E+01 0.349E+01
   -.510E+02 -.364E+03 0.393E+03   0.532E+02 0.360E+03 -.389E+03   -.216E+01 0.436E+01 -.395E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.269E+03   -.211E+01 0.621E+00 -.763E+01
   0.368E+01 0.356E+03 0.247E+03   -.544E+01 -.348E+03 -.249E+03   0.177E+01 -.858E+01 0.135E+01
   0.374E+01 -.360E+03 -.267E+03   -.239E+01 0.354E+03 0.268E+03   -.135E+01 0.681E+01 -.434E+00
   0.206E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.266E+01 -.567E+00 0.759E+01
   0.751E+01 -.308E+03 -.986E+02   -.113E+01 0.305E+03 0.102E+03   -.640E+01 0.291E+01 -.342E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.995E+02   0.385E+01 -.271E+01 0.860E+01
   -.134E+02 -.104E+03 -.838E+02   0.136E+02 0.105E+03 0.842E+02   -.239E+00 -.448E+00 -.344E+00
   -.145E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.468E-01 0.162E+01 -.465E+01
   0.151E+03 0.392E+02 -.112E+03   -.154E+03 -.396E+02 0.110E+03   0.346E+01 0.395E+00 0.262E+01
   0.137E+03 0.493E+02 -.459E+02   -.139E+03 -.474E+02 0.420E+02   0.242E+01 -.204E+01 0.407E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.261E+01
   -.153E+02 -.162E+03 -.941E+01   0.167E+02 0.160E+03 0.129E+02   -.143E+01 0.141E+01 -.358E+01
   -.970E+02 0.729E+02 -.825E+02   0.965E+02 -.725E+02 0.822E+02   0.519E+00 -.400E+00 0.289E+00
   0.792E+02 0.150E+03 0.140E+03   -.806E+02 -.150E+03 -.145E+03   0.152E+01 -.467E+00 0.469E+01
   -.128E+03 -.390E+02 0.782E+02   0.130E+03 0.379E+02 -.742E+02   -.216E+01 0.119E+01 -.409E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.291E+00 -.166E+01 0.458E+01
   0.319E+01 0.923E+02 0.558E+02   -.317E+01 -.929E+02 -.562E+02   -.306E-01 0.581E+00 0.423E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.357E+01 -.327E+00 -.264E+01
   0.986E+02 -.769E+02 0.619E+02   -.979E+02 0.767E+02 -.616E+02   -.706E+00 0.262E+00 -.290E+00
   -.922E+02 0.202E+02 0.397E+02   0.905E+02 -.221E+02 -.367E+02   0.183E+01 0.199E+01 -.316E+01
   -.163E+03 0.163E+02 -.226E+03   0.167E+03 -.413E+02 0.240E+03   -.399E+01 0.251E+02 -.145E+02
   -.134E+03 0.220E+01 -.297E+03   0.134E+03 -.309E+02 0.312E+03   -.741E+00 0.288E+02 -.153E+02
   0.210E+03 -.131E+03 -.356E+03   -.202E+03 0.143E+03 0.382E+03   -.772E+01 -.114E+02 -.262E+02
   -.244E+03 -.226E+02 0.253E+03   0.265E+03 0.238E+02 -.261E+03   -.211E+02 -.117E+01 0.754E+01
   0.260E+03 -.441E+02 0.306E+03   -.269E+03 0.729E+02 -.317E+03   0.856E+01 -.289E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.995E+01 -.153E+02 -.211E+02
   -.748E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.273E+02 0.977E+01 0.959E+00
   0.452E+02 -.202E+03 -.264E+03   -.246E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.202E+02 0.208E+03   -.155E+03 0.447E+02 -.223E+03   0.267E+01 -.246E+02 0.157E+02
   0.127E+03 -.282E+01 0.298E+03   -.128E+03 0.318E+02 -.314E+03   0.107E+01 -.290E+02 0.162E+02
   -.143E+03 0.279E+02 -.600E+02   0.149E+03 -.575E+02 0.651E+02   -.575E+01 0.296E+02 -.512E+01
   -.218E+03 0.207E+02 0.184E+03   0.237E+03 -.174E+02 -.185E+03   -.199E+02 -.324E+01 0.989E+00
   0.231E+03 -.772E+02 -.149E+03   -.250E+03 0.763E+02 0.146E+03   0.190E+02 0.888E+00 0.318E+01
   -.148E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.250E+02 -.210E+03   -.235E+03 -.260E+02 0.218E+03   0.212E+02 0.994E+00 -.790E+01
   -.313E+02 0.209E+03 0.252E+03   0.103E+02 -.225E+03 -.274E+03   0.210E+02 0.159E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.131E+03   0.271E+02 -.102E+02 -.323E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.803E+02   0.182E+03 0.308E+03 -.724E+02   0.749E+01 -.297E+02 -.795E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.771E+01 -.332E+02 -.585E+01
   0.403E+03 -.555E+02 -.323E+02   -.430E+03 0.415E+02 0.459E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.315E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.127E+02 -.120E+02
   -.814E+02 -.365E+03 0.237E+03   0.663E+02 0.392E+03 -.237E+03   0.151E+02 -.273E+02 0.429E-01
   0.388E+03 -.181E+03 0.244E+02   -.416E+03 0.181E+03 -.935E+01   0.272E+02 0.552E+00 -.151E+02
   -.179E+03 0.140E+03 -.243E+03   0.189E+03 -.148E+03 0.254E+03   -.997E+01 0.844E+01 -.111E+02
   0.409E+03 -.185E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.463E+01 -.841E+01
   -.645E+02 0.287E+03 0.313E+02   0.852E+02 -.292E+03 -.159E+02   -.207E+02 0.467E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.202E+03 0.334E+03 -.184E+03   0.118E+02 -.124E+02 0.117E+02
   -.347E+03 0.244E+03 -.883E+02   0.378E+03 -.243E+03 0.768E+02   -.315E+02 -.151E+01 0.115E+02
   0.169E+03 -.241E+03 0.192E+03   -.176E+03 0.252E+03 -.206E+03   0.682E+01 -.106E+02 0.141E+02
   0.664E+02 -.283E+03 -.570E+02   -.870E+02 0.287E+03 0.426E+02   0.207E+02 -.410E+01 0.145E+02
   -.410E+03 0.522E+02 0.116E+02   0.437E+03 -.378E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.209E+02   0.412E+03 -.205E+03 -.379E+02   -.271E+02 0.771E-01 0.170E+02
   0.182E+03 0.341E+03 -.467E+02   -.166E+03 -.369E+03 0.463E+02   -.162E+02 0.276E+02 0.364E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.776E+01 0.313E+02 0.590E+01
   0.160E+03 0.307E+03 -.517E+02   -.152E+03 -.340E+03 0.471E+02   -.853E+01 0.326E+02 0.461E+01
   0.695E+02 -.141E+03 -.332E+03   -.477E+02 0.148E+03 0.355E+03   -.218E+02 -.623E+01 -.239E+02
   0.512E+02 -.222E+03 -.366E+03   -.282E+02 0.233E+03 0.387E+03   -.231E+02 -.109E+02 -.210E+02
   0.844E+02 0.102E+03 -.335E+03   -.950E+02 -.803E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.199E+02 0.278E+03 0.360E+03   -.364E+01 -.294E+03 -.384E+03   0.235E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.128E+03 0.162E+03 -.217E+03   -.143E+03 -.140E+03 0.230E+03   0.155E+02 -.222E+02 -.136E+02
   -.875E+02 0.106E+03 0.292E+03   0.665E+02 -.112E+03 -.317E+03   0.210E+02 0.603E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.875E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.887E+02 -.346E+03   -.122E+02 0.205E+02 0.186E+02
   -.457E+01 -.293E+03 -.245E+03   0.271E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.508E+02 0.247E+03 0.349E+03   0.276E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.894E+02 0.400E+03   -.232E+03 0.865E+02 -.422E+03   0.119E+02 0.284E+01 0.217E+02
   -.659E+02 0.376E+02 -.492E+03   0.735E+02 -.357E+02 0.513E+03   -.761E+01 -.193E+01 -.207E+02
   0.209E+03 -.777E+02 0.345E+03   -.219E+03 0.758E+02 -.360E+03   0.105E+02 0.189E+01 0.151E+02
   0.188E+03 -.254E+02 0.280E+03   -.184E+03 0.459E+02 -.302E+03   -.379E+01 -.206E+02 0.225E+02
   -.184E+03 0.172E+02 -.300E+03   0.179E+03 -.368E+02 0.323E+03   0.448E+01 0.197E+02 -.227E+02
   -.235E+03 0.990E+02 -.378E+03   0.247E+03 -.964E+02 0.400E+03   -.120E+02 -.265E+01 -.223E+02
   0.135E+03 -.245E+03 -.976E+02   -.140E+03 0.258E+03 0.774E+02   0.440E+01 -.135E+02 0.202E+02
   0.136E+03 -.286E+03 -.211E+03   -.141E+03 0.303E+03 0.203E+03   0.564E+01 -.169E+02 0.751E+01
   0.147E+03 0.282E+03 -.703E+02   -.147E+03 -.298E+03 0.443E+02   0.666E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.598E+02   0.323E+03 0.232E+03 -.670E+02   -.177E+02 -.124E+00 0.721E+01
   0.171E+03 0.362E+03 0.157E+02   -.175E+03 -.388E+03 -.393E+02   0.436E+01 0.260E+02 0.237E+02
   0.979E+02 0.275E+03 -.502E+02   -.975E+02 -.298E+03 0.277E+02   -.444E+00 0.234E+02 0.226E+02
   -.379E+03 0.797E+02 -.102E+03   0.404E+03 -.879E+02 0.836E+02   -.255E+02 0.824E+01 0.183E+02
   -.427E+03 0.509E+02 0.123E+03   0.444E+03 -.550E+02 -.130E+03   -.173E+02 0.412E+01 0.677E+01
   0.813E+02 -.374E+03 -.141E+03   -.790E+02 0.398E+03 0.133E+03   -.226E+01 -.241E+02 0.787E+01
   0.405E+03 -.595E+02 -.109E+03   -.423E+03 0.637E+02 0.116E+03   0.182E+02 -.422E+01 -.721E+01
   0.216E+02 0.340E+03 0.189E+03   -.220E+02 -.357E+03 -.181E+03   0.361E+00 0.172E+02 -.762E+01
   0.543E+03 -.632E+01 -.408E+02   -.569E+03 0.869E+01 0.477E+02   0.256E+02 -.237E+01 -.691E+01
   0.377E+03 -.704E+02 0.723E+02   -.403E+03 0.777E+02 -.537E+02   0.251E+02 -.728E+01 -.186E+02
   -.136E+03 0.231E+03 0.660E+02   0.138E+03 -.243E+03 -.455E+02   -.290E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.600E+01 0.157E+02 -.776E+01
   -.164E+03 -.370E+03 -.325E+01   0.168E+03 0.397E+03 0.268E+02   -.420E+01 -.273E+02 -.236E+02
   -.857E+02 -.282E+03 -.194E+01   0.854E+02 0.306E+03 0.248E+02   0.226E+00 -.242E+02 -.229E+02
   -.157E+03 -.276E+03 0.905E+02   0.157E+03 0.291E+03 -.644E+02   -.864E-01 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.914E+01 0.433E-01 -.478E+01   -.995E-12 -.171E-11 0.124E-11   0.890E+01 0.112E+00 0.516E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87532      5.85461      9.74772         0.034253      0.004540     -0.006744
      1.55189      5.21085     11.33326        -0.007206     -0.013661      0.017670
      8.40042      1.30933      6.44337         0.002444      0.001634     -0.003285
     -1.48101     10.64136      8.25540         0.007981     -0.010869     -0.024368
      5.40278      6.71307      3.31615         0.011919     -0.002501     -0.021792
     -3.00392      7.97426      8.14504        -0.017458      0.014683     -0.013979
      3.74573      4.05155      3.36510         0.043100     -0.021738     -0.020499
      3.17687      7.83439     11.28023         0.030616      0.012579      0.009663
      9.90994      3.96960      6.58142        -0.008843     -0.009755     -0.015122
     -3.63134     11.81654     13.14076        -0.006319      0.001581      0.000591
     -1.51198      2.73615     13.06290         0.005831     -0.005111      0.002655
      5.39253      9.15854     13.16934         0.009674      0.010966      0.014540
      8.45914      9.18660      1.63090        -0.005081      0.011160      0.006243
      1.57301      2.76999      1.45063         0.001551      0.005854      0.010062
     10.59085      0.09786      1.55045        -0.002629     -0.002987     -0.003309
     -1.50803      5.24237      8.19930        -0.007363     -0.002740      0.003832
      3.11983      7.82478      8.20978         0.001409      0.011186     -0.006914
      9.97003      3.92257      3.41823         0.004983      0.001866     -0.000996
      5.29143      1.31847      3.41110         0.006562     -0.018673     -0.004030
      1.66456     10.61354     11.25093         0.003780      0.006654      0.002388
     -3.02246      8.00040     11.29453        -0.006130     -0.001874     -0.000025
      8.41309      6.69955      6.51075        -0.009810      0.009605     -0.006597
      3.74548      4.08288      6.36832        -0.018098     -0.002141     -0.011489
     -1.49280      2.67655      1.61067        -0.016501      0.037635      0.027116
     -1.41482     10.69749     11.38173        -0.026199     -0.003318     -0.001941
     -1.46201      5.26657     11.40586        -0.028162      0.030679     -0.009391
      5.34027      1.30710      6.49098         0.020973     -0.040213     -0.009384
      5.39995      9.13786      1.63227         0.000652     -0.002063      0.011198
      5.38191      6.78008      6.37812        -0.027172      0.051546     -0.003521
     -3.68118     11.77061      1.54468        -0.004800     -0.001103     -0.011519
      1.51110      5.18391      8.20861        -0.001705      0.022451     -0.010581
      1.58066     10.64967      8.19782        -0.002371      0.005005     -0.008825
      8.37047      1.23413      3.31017        -0.006655      0.015603      0.010455
      8.45645      9.23149     13.07666         0.003222     -0.001401      0.003087
      8.41496      6.64975      3.29042         0.006506     -0.001179     -0.016812
     10.63505      0.14728     13.13595         0.006260     -0.013187      0.022816
      1.53880      2.76586     12.99097        -0.013992     -0.013284      0.015846
     11.76088      1.32260      1.92723        -0.009304     -0.028240      0.011173
     -1.88001      9.29398     11.69095         0.005179      0.011520      0.002739
      0.03117      5.43950     11.88200         0.043527     -0.000621     -0.001906
     -1.81557      6.91172      7.96926         0.021651     -0.024775      0.007509
      1.84287      6.65526      7.97648         0.005889     -0.004780      0.002432
      6.83318      1.56112      6.85671         0.002236      0.006918      0.001475
      4.92599     10.85351     13.16132         0.020074     -0.011963      0.005996
      6.79984      9.47706      2.12542         0.011137      0.002557      0.001205
     -4.77073     10.57100     12.73627         0.005899      0.021958     -0.010271
      8.82286      2.63926      2.98716         0.000797      0.000901     -0.005484
      4.99704      5.31431      6.46937        -0.015424     -0.039166      0.004664
      4.94644      2.97409      3.38041        -0.012174      0.020598      0.013977
      2.03959      8.95893     11.16219        -0.012059     -0.005603     -0.001704
      0.09095     10.36943      7.84169        -0.025659     -0.000566      0.003230
      8.72644      5.03479      6.75735        -0.013016      0.003641     -0.011890
      0.12953      2.41997     12.52624        -0.014617     -0.000048     -0.001031
      2.03872      1.07402      1.48423        -0.012958      0.011747     -0.008217
      6.92798      6.44736      2.79759        -0.022182     -0.001921     -0.001060
     11.34577      3.75952      2.36828         0.006069     -0.005166     -0.007058
     -2.27321     11.74753     12.05401         0.005130      0.001781     -0.004941
     -2.07279      4.14712     12.23028        -0.006205     -0.021546      0.018566
     11.14202      4.19703      7.55280         0.020745      0.013536      0.016687
      4.32097      7.69913      6.96662        -0.004963     -0.005929     -0.004348
      4.84139      0.25122      7.50826        -0.003609     -0.002542      0.006951
      4.31933      8.17064     12.32212        -0.028323     -0.010228     -0.022070
      4.81200      8.00648      2.51942        -0.003199     -0.002606      0.005715
      4.25000      0.33056      2.45775         0.014970      0.010999      0.012608
     -4.23839      7.74465      7.17026        -0.008736     -0.015041     -0.009135
      2.12229      3.86235     12.05045        -0.000068      0.033629     -0.030407
      2.67433      3.78206      2.22384        -0.007671     -0.009055     -0.006828
      2.70087     11.57169     12.23069        -0.025746     -0.023672     -0.024196
      9.01492      7.78443      2.47636         0.001411      0.007267     -0.008968
      2.07891     11.67991      7.15963         0.001191      0.012768     -0.008451
      2.55630      4.26077      7.62302         0.022907     -0.007075     -0.003926
     -4.37886      8.11868     12.36872         0.012830     -0.010186     -0.006728
      9.25353      0.18694      2.66097         0.016673     -0.014301     -0.007755
     -0.05402      2.83294      2.07180         0.021328      0.001841      0.003263
      0.02825     10.89511     11.78110         0.024132      0.004384      0.004688
     -2.16173      6.55744     11.74076         0.001954     -0.002859     -0.002120
      0.14143      4.86084      7.67935        -0.013629      0.000354      0.001284
      2.37510      9.39720      7.98957         0.017504     -0.026974      0.000897
      4.56235      2.55976      6.72621        -0.026338      0.032395      0.001753
      7.02797      9.08689     12.57789        -0.025070     -0.001784     -0.005309
      4.47719     10.31505      1.82388        -0.013344      0.013519     -0.006175
      2.45449      1.57944     12.82986         0.011672     -0.008999      0.006614
      9.14519      5.37830      2.94767         0.007754     -0.014040     -0.001101
      6.73455      7.05274      6.97892         0.037564      0.002801      0.002414
      6.93538      0.99707      2.90488        -0.016588     -0.004497     -0.004462
     -2.36905      9.46465      7.74169         0.006310      0.013299      0.003050
      2.44499      6.44395     11.74487         0.000774     -0.022823     -0.006282
      4.45754      5.49797      3.02689        -0.006032     -0.003518      0.002402
     11.23331      1.45963     12.64884         0.011520      0.031755     -0.012475
     -4.30207     10.47086      2.04201        -0.009956     -0.015840      0.009360
      9.28375      2.47650      6.98269        -0.002816     -0.004558      0.005735
     -1.59601      2.94979      0.11084        -0.002556     -0.005297     -0.029421
     -1.53603     10.96378      9.83993         0.000483      0.001839      0.010657
     -1.45395      4.92086      9.94497         0.003415     -0.007881     -0.019926
      3.80690      7.59100      9.78464         0.002078     -0.015341      0.004019
      5.24096      0.73451      5.09769        -0.001568     -0.003788     -0.003257
      5.41095      8.62576      0.20999         0.000400     -0.014337     -0.027575
     -3.11411     11.57783      0.12999        -0.000623     -0.010673     -0.003158
     10.37626      3.83628      5.05056         0.002711     -0.003039     -0.003208
      5.44373      7.18434      4.86516        -0.000902     -0.001789      0.004089
     -3.47325      8.10213      9.67328        -0.005690      0.006119      0.025422
      1.51313      4.90230      9.74846         0.012148      0.005367      0.020009
      3.05914      4.13062      4.81544        -0.006388      0.009704      0.037821
     10.07567      0.31747     14.55569        -0.001132      0.007592      0.015147
      8.52362      8.98670     14.58179         0.000659      0.005958      0.019679
      8.48246      0.99772      4.85705         0.002585      0.001834      0.010590
      1.68695     11.24289      9.58054         0.000452      0.004617      0.029169
      1.53388      3.30735     14.40261        -0.006226      0.011713      0.008940
      8.39402      6.98834      4.75312        -0.004206      0.010727      0.021876
 -----------------------------------------------------------------------------------
    total drift:                               -0.241362      0.155350      0.378541


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97213747 eV

  energy  without entropy=    -1008.97213747  energy(sigma->0) =    -1008.97213747
 
 d Force = 0.5660263E-04[-0.453E-03, 0.566E-03]  d Energy =-0.1920598E-03 0.249E-03
 d Force =-0.7761188E+00[-0.780E+00,-0.772E+00]  d Ewald  =-0.5117915E+00-0.264E+00


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


    POTLOK:  cpu time      2.3183: real time      2.3283


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


 stress matrix after NEB project (eV)
      0.43039      0.06295      0.01873
      0.06062      0.41410     -0.02978
      0.01884     -0.02751      0.47482
  FORCES: max atom, RMS     0.058376    0.024120
  FORCE total and by dimension    0.251816    0.051546
  Stress total and by dimension    0.769515    0.474824


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


    WAVPRE:  cpu time      0.0213: real time      0.0216
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45314.38 KBytes
  max/ min on nodes  :       1551.16        991.91

    ORTHCH:  cpu time      0.1733: real time      0.1737
    POTLOK:  cpu time      2.3255: real time      2.3310
    EDDIAG:  cpu time      0.5022: real time      0.5034
     LOOP+:  cpu time     96.7187: real time     96.9612


--------------------------------------- Ionic step       20  -------------------------------------------




--------------------------------------- Iteration     20(   1)  ---------------------------------------


    TRIAL :  cpu time      2.8794: real time      2.8878
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8870: real time      2.8954

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) :-0.1728536E-03  (-0.3806479E-02)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3528991 magnetization       0.0574278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.39603728
  Ewald energy   TEWEN  =     -3616.34404310
  -Hartree energ DENC   =    -65835.26721793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34567853
  PAW double counting   =     84573.92553756   -92008.51798659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.78715720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97230985 eV

  energy without entropy =    -1008.97230985  energy(sigma->0) =    -1008.97230985


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




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


    TRIAL :  cpu time      3.2157: real time      3.2248
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2168: real time      3.2260

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1127525E-03  (-0.1127533E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3528991 magnetization       0.0574278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.39603728
  Ewald energy   TEWEN  =     -3616.34404310
  -Hartree energ DENC   =    -65835.26721793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34567853
  PAW double counting   =     84573.92553756   -92008.51798659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.78726995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97242261 eV

  energy without entropy =    -1008.97242261  energy(sigma->0) =    -1008.97242261


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




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


    TRIAL :  cpu time      2.8415: real time      2.8493
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8427: real time      2.8505

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1021636E-04  (-0.1021592E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3528991 magnetization       0.0574278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.39603728
  Ewald energy   TEWEN  =     -3616.34404310
  -Hartree energ DENC   =    -65835.26721793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34567853
  PAW double counting   =     84573.92553756   -92008.51798659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.78728016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97243282 eV

  energy without entropy =    -1008.97243282  energy(sigma->0) =    -1008.97243282


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




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


    TRIAL :  cpu time      1.9754: real time      1.9800
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9762: real time      1.9814

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.6497430E-06  (-0.6502215E-06)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3528991 magnetization       0.0574278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.39603728
  Ewald energy   TEWEN  =     -3616.34404310
  -Hartree energ DENC   =    -65835.26721793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34567853
  PAW double counting   =     84573.92553756   -92008.51798659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.78728081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97243347 eV

  energy without entropy =    -1008.97243347  energy(sigma->0) =    -1008.97243347


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7577: real time      1.7619
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      1.9143: real time      1.9188

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2154411E-06  (-0.2159387E-06)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3311774 magnetization       0.0569925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.39603728
  Ewald energy   TEWEN  =     -3616.34404310
  -Hartree energ DENC   =    -65835.26721793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34567853
  PAW double counting   =     84573.92553756   -92008.51798659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.78728103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97243369 eV

  energy without entropy =    -1008.97243369  energy(sigma->0) =    -1008.97243369


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4884: real time      0.4895
    SETDIJ:  cpu time      1.7770: real time      1.7812
    TRIAL :  cpu time      1.9798: real time      1.9847
    CORREC:  cpu time      3.2268: real time      3.2347
    CHARGE:  cpu time      0.1564: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.6292: real time      7.6482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1059733E-03  (-0.2691117E-04)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3301998 magnetization       0.0569532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.39603728
  Ewald energy   TEWEN  =     -3616.34404310
  -Hartree energ DENC   =    -65838.53587608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50671453
  PAW double counting   =     84567.17694099   -92001.21185208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.23709085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97232771 eV

  energy without entropy =    -1008.97232771  energy(sigma->0) =    -1008.97232771


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4871: real time      0.4883
    SETDIJ:  cpu time      1.8234: real time      1.8277
    TRIAL :  cpu time      1.8717: real time      1.8764
    CORREC:  cpu time      3.3025: real time      3.3106
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.6411: real time      7.6599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3119174E-04  (-0.9341343E-05)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3317763 magnetization       0.0569132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.39603728
  Ewald energy   TEWEN  =     -3616.34404310
  -Hartree energ DENC   =    -65838.24334282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49466697
  PAW double counting   =     84566.90036770   -92000.82043219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.63245434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97235891 eV

  energy without entropy =    -1008.97235891  energy(sigma->0) =    -1008.97235891


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4869: real time      0.4881
    SETDIJ:  cpu time      1.8230: real time      1.8274
    TRIAL :  cpu time      1.9228: real time      1.9277
    CORREC:  cpu time      3.2635: real time      3.2714
    EDDIAG:  cpu time      0.5139: real time      0.5151
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      8.1707: real time      8.1907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7565119E-05  (-0.1807486E-05)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3316487 magnetization       0.0569397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.39603728
  Ewald energy   TEWEN  =     -3616.34404310
  -Hartree energ DENC   =    -65838.02900032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48243808
  PAW double counting   =     84567.00536955   -92000.99168810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.76832146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97236647 eV

  energy without entropy =    -1008.97236647  energy(sigma->0) =    -1008.97236647


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


  average scaling for gradient   0.8268


 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 -86.1204       2 -53.9171       3 -54.1865       4 -54.2179       5 -53.7706
       6 -51.7217       7 -51.9312       8 -52.4364       9 -51.6620      10-106.0001
      11-105.8978      12-105.5080      13-105.8877      14-105.4011      15-106.0233
      16-104.7422      17-106.0121      18-105.3443      19-105.6666      20-105.8142
      21-105.3323      22-104.7900      23-105.6287      24 -84.8977      25 -85.5215
      26 -85.1864      27 -86.0278      28 -85.4177      29 -85.2347      30 -85.0287
      31 -85.2601      32 -86.1302      33 -85.5059      34 -84.9024      35 -85.2013
      36 -85.0691      37 -85.4150      38-125.2974      39-125.5197      40-126.2070
      41-123.5352      42-125.4808      43-126.8048      44-125.2898      45-125.5714
      46-125.2982      47-125.4933      48-125.3892      49-123.9423      50-124.3045
      51-126.8629      52-123.4758      53-125.5588      54-125.2512      55-126.2184
      56-125.0518      57-125.5750      58-125.3386      59-123.4210      60-125.4822
      61-126.7334      62-124.1497      63-126.2337      64-125.3394      65-123.4529
      66-126.2680      67-123.8120      68-125.4167      69-125.3583      70-126.7818
      71-125.3911      72-125.0501      73-125.5996      74-125.0478      75-125.5750
      76-125.3094      77-125.0490      78-126.0710      79-125.8720      80-125.0789
      81-125.6616      82-125.6517      83-125.3061      84-125.0616      85-125.5157
      86-125.0967      87-125.2953      88-125.0728      89-125.2914      90-125.2767
      91-125.0690      92-125.2925      93-126.6195      94-125.1566      95-124.8766
      96-125.8865      97-125.4633      98-125.3241      99-123.6701     100-126.1875
     101-123.6786     102-126.3156     103-123.7552     104-125.3474     105-125.3021
     106-126.5970     107-125.9609     108-125.4140     109-125.1605
 
 
 
 E-fermi :   1.7373     XC(G=0):  -6.5004     alpha+bet : -5.9187

 Fermi energy:         1.7372846399

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1648      1.00000
      2    -140.1325      1.00000
      3    -139.8636      1.00000
      4    -139.7152      1.00000
      5    -138.3728      1.00000
      6    -137.8662      1.00000
      7    -137.6553      1.00000
      8    -137.5980      1.00000
      9    -113.5143      1.00000
     10    -106.8480      1.00000
     11    -106.8388      1.00000
     12    -106.8242      1.00000
     13    -106.7209      1.00000
     14    -106.7121      1.00000
     15    -106.6383      1.00000
     16    -106.4902      1.00000
     17    -106.4529      1.00000
     18    -106.3319      1.00000
     19    -106.2238      1.00000
     20    -106.1683      1.00000
     21    -106.1551      1.00000
     22    -105.6134      1.00000
     23    -105.5652      1.00000
     24     -94.4172      1.00000
     25     -94.3969      1.00000
     26     -94.3822      1.00000
     27     -94.3686      1.00000
     28     -94.3343      1.00000
     29     -94.3008      1.00000
     30     -94.1051      1.00000
     31     -94.0935      1.00000
     32     -94.0478      1.00000
     33     -93.9535      1.00000
     34     -93.9430      1.00000
     35     -93.8984      1.00000
     36     -92.6127      1.00000
     37     -92.5882      1.00000
     38     -92.5655      1.00000
     39     -92.1159      1.00000
     40     -92.0697      1.00000
     41     -92.0577      1.00000
     42     -91.9160      1.00000
     43     -91.8554      1.00000
     44     -91.8535      1.00000
     45     -91.8431      1.00000
     46     -91.7947      1.00000
     47     -91.7844      1.00000
     48     -69.4830      1.00000
     49     -69.4231      1.00000
     50     -69.3538      1.00000
     51     -66.5885      1.00000
     52     -66.5860      1.00000
     53     -66.5755      1.00000
     54     -66.5682      1.00000
     55     -66.5668      1.00000
     56     -66.5628      1.00000
     57     -66.5512      1.00000
     58     -66.5470      1.00000
     59     -66.5457      1.00000
     60     -66.4612      1.00000
     61     -66.4558      1.00000
     62     -66.4550      1.00000
     63     -66.4434      1.00000
     64     -66.4344      1.00000
     65     -66.4232      1.00000
     66     -66.3936      1.00000
     67     -66.3665      1.00000
     68     -66.3407      1.00000
     69     -66.2450      1.00000
     70     -66.2217      1.00000
     71     -66.2061      1.00000
     72     -66.1940      1.00000
     73     -66.1894      1.00000
     74     -66.1442      1.00000
     75     -66.0869      1.00000
     76     -66.0676      1.00000
     77     -66.0276      1.00000
     78     -65.9802      1.00000
     79     -65.9630      1.00000
     80     -65.9251      1.00000
     81     -65.9156      1.00000
     82     -65.9113      1.00000
     83     -65.9025      1.00000
     84     -65.8898      1.00000
     85     -65.8629      1.00000
     86     -65.8506      1.00000
     87     -65.3842      1.00000
     88     -65.3409      1.00000
     89     -65.3341      1.00000
     90     -65.3003      1.00000
     91     -65.2943      1.00000
     92     -65.2522      1.00000
     93     -25.6576      1.00000
     94     -25.3376      1.00000
     95     -24.9589      1.00000
     96     -24.9521      1.00000
     97     -24.9272      1.00000
     98     -24.8657      1.00000
     99     -24.6689      1.00000
    100     -24.6397      1.00000
    101     -24.5225      1.00000
    102     -24.4956      1.00000
    103     -24.3355      1.00000
    104     -24.3023      1.00000
    105     -24.1836      1.00000
    106     -24.1599      1.00000
    107     -23.8945      1.00000
    108     -23.3348      1.00000
    109     -23.2865      1.00000
    110     -23.1568      1.00000
    111     -23.1164      1.00000
    112     -22.9400      1.00000
    113     -22.8660      1.00000
    114     -22.8309      1.00000
    115     -22.7150      1.00000
    116     -22.6037      1.00000
    117     -22.5714      1.00000
    118     -22.5434      1.00000
    119     -22.4762      1.00000
    120     -22.4343      1.00000
    121     -22.3746      1.00000
    122     -22.3302      1.00000
    123     -22.2867      1.00000
    124     -22.2452      1.00000
    125     -22.2362      1.00000
    126     -22.2246      1.00000
    127     -22.1938      1.00000
    128     -22.1671      1.00000
    129     -22.1349      1.00000
    130     -22.1072      1.00000
    131     -22.0143      1.00000
    132     -21.9894      1.00000
    133     -21.9713      1.00000
    134     -21.9660      1.00000
    135     -21.9584      1.00000
    136     -21.9554      1.00000
    137     -21.9410      1.00000
    138     -21.9350      1.00000
    139     -21.9066      1.00000
    140     -21.9019      1.00000
    141     -21.8726      1.00000
    142     -21.8569      1.00000
    143     -21.8381      1.00000
    144     -21.7982      1.00000
    145     -21.7941      1.00000
    146     -21.7656      1.00000
    147     -21.7418      1.00000
    148     -21.7378      1.00000
    149     -21.7130      1.00000
    150     -21.6852      1.00000
    151     -21.6651      1.00000
    152     -21.6359      1.00000
    153     -21.3190      1.00000
    154     -20.7357      1.00000
    155     -20.6743      1.00000
    156     -20.5372      1.00000
    157     -20.4265      1.00000
    158     -20.3787      1.00000
    159     -20.0332      1.00000
    160     -19.9659      1.00000
    161     -19.7992      1.00000
    162     -19.7438      1.00000
    163     -19.6946      1.00000
    164     -19.5282      1.00000
    165     -14.0804      1.00000
    166     -13.2744      1.00000
    167     -13.2255      1.00000
    168     -13.1320      1.00000
    169     -12.9940      1.00000
    170     -12.5803      1.00000
    171     -12.1699      1.00000
    172     -12.1130      1.00000
    173     -12.0648      1.00000
    174     -12.0101      1.00000
    175     -11.7933      1.00000
    176     -11.7879      1.00000
    177     -11.7512      1.00000
    178     -11.4983      1.00000
    179     -11.3840      1.00000
    180     -10.8027      1.00000
    181     -10.7896      1.00000
    182     -10.7695      1.00000
    183     -10.6849      1.00000
    184     -10.4595      1.00000
    185     -10.2853      1.00000
    186     -10.2376      1.00000
    187     -10.1932      1.00000
    188     -10.1341      1.00000
    189     -10.0141      1.00000
    190      -9.9807      1.00000
    191      -9.9314      1.00000
    192      -9.8553      1.00000
    193      -9.7568      1.00000
    194      -9.7318      1.00000
    195      -9.6955      1.00000
    196      -9.5471      1.00000
    197      -9.5184      1.00000
    198      -9.4966      1.00000
    199      -9.3924      1.00000
    200      -9.3385      1.00000
    201      -9.2935      1.00000
    202      -9.2456      1.00000
    203      -9.1492      1.00000
    204      -9.1346      1.00000
    205      -9.0719      1.00000
    206      -9.0190      1.00000
    207      -8.9827      1.00000
    208      -8.9087      1.00000
    209      -8.8917      1.00000
    210      -8.8650      1.00000
    211      -8.8397      1.00000
    212      -8.8276      1.00000
    213      -8.8043      1.00000
    214      -8.7726      1.00000
    215      -8.7114      1.00000
    216      -8.6392      1.00000
    217      -8.5701      1.00000
    218      -8.5303      1.00000
    219      -8.4955      1.00000
    220      -8.4457      1.00000
    221      -8.4243      1.00000
    222      -8.4023      1.00000
    223      -8.2727      1.00000
    224      -8.2183      1.00000
    225      -7.9738      1.00000
    226      -7.9332      1.00000
    227      -7.6166      1.00000
    228      -7.5925      1.00000
    229      -7.3974      1.00000
    230      -7.3711      1.00000
    231      -7.3495      1.00000
    232      -7.3104      1.00000
    233      -7.1603      1.00000
    234      -7.1304      1.00000
    235      -7.0900      1.00000
    236      -7.0311      1.00000
    237      -6.9985      1.00000
    238      -6.9471      1.00000
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    250      -6.4772      1.00000
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    263      -6.1223      1.00000
    264      -6.0871      1.00000
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    271      -5.8295      1.00000
    272      -5.8096      1.00000
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    276      -5.7055      1.00000
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    289      -5.3140      1.00000
    290      -5.2931      1.00000
    291      -5.2682      1.00000
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    293      -5.2335      1.00000
    294      -5.1873      1.00000
    295      -5.1631      1.00000
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    299      -5.1022      1.00000
    300      -5.0984      1.00000
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    303      -5.0516      1.00000
    304      -5.0284      1.00000
    305      -5.0153      1.00000
    306      -4.9905      1.00000
    307      -4.9576      1.00000
    308      -4.9393      1.00000
    309      -4.9264      1.00000
    310      -4.8558      1.00000
    311      -4.8468      1.00000
    312      -4.7827      1.00000
    313      -4.7628      1.00000
    314      -4.6912      1.00000
    315      -4.6362      1.00000
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    490       8.5224      0.00000
    491       8.5832      0.00000
    492       8.5934      0.00000
    493       8.6147      0.00000
    494       8.6558      0.00000
    495       8.6937      0.00000
    496       8.7486      0.00000
    497       8.7558      0.00000
    498       8.7741      0.00000
    499       8.7979      0.00000
    500       8.8277      0.00000
    501       8.8436      0.00000
    502       8.8862      0.00000
    503       8.9125      0.00000
    504       8.9304      0.00000
    505       8.9483      0.00000
    506       8.9676      0.00000
    507       8.9820      0.00000
    508       9.0205      0.00000
    509       9.0642      0.00000
    510       9.1306      0.00000
    511       9.1672      0.00000
    512       9.1962      0.00000
    513       9.2385      0.00000
    514       9.2657      0.00000
    515       9.2917      0.00000
    516       9.3123      0.00000
    517       9.3183      0.00000
    518       9.3879      0.00000
    519       9.3928      0.00000
    520       9.4710      0.00000
 Fermi energy:         1.7372846399

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1648      1.00000
      2    -140.1326      1.00000
      3    -139.8634      1.00000
      4    -139.7153      1.00000
      5    -138.3726      1.00000
      6    -137.8662      1.00000
      7    -137.6553      1.00000
      8    -137.5980      1.00000
      9    -113.3740      1.00000
     10    -106.8480      1.00000
     11    -106.8384      1.00000
     12    -106.8242      1.00000
     13    -106.7209      1.00000
     14    -106.7121      1.00000
     15    -106.6382      1.00000
     16    -106.4902      1.00000
     17    -106.4529      1.00000
     18    -106.3319      1.00000
     19    -106.2238      1.00000
     20    -106.1683      1.00000
     21    -106.1551      1.00000
     22    -105.6134      1.00000
     23    -105.5651      1.00000
     24     -94.4172      1.00000
     25     -94.3969      1.00000
     26     -94.3822      1.00000
     27     -94.3686      1.00000
     28     -94.3343      1.00000
     29     -94.3008      1.00000
     30     -94.1051      1.00000
     31     -94.0937      1.00000
     32     -94.0478      1.00000
     33     -93.9535      1.00000
     34     -93.9430      1.00000
     35     -93.8983      1.00000
     36     -92.6122      1.00000
     37     -92.5882      1.00000
     38     -92.5653      1.00000
     39     -92.1159      1.00000
     40     -92.0697      1.00000
     41     -92.0577      1.00000
     42     -91.9160      1.00000
     43     -91.8554      1.00000
     44     -91.8534      1.00000
     45     -91.8431      1.00000
     46     -91.7947      1.00000
     47     -91.7844      1.00000
     48     -69.3080      1.00000
     49     -69.2747      1.00000
     50     -69.2226      1.00000
     51     -66.5885      1.00000
     52     -66.5856      1.00000
     53     -66.5755      1.00000
     54     -66.5677      1.00000
     55     -66.5668      1.00000
     56     -66.5628      1.00000
     57     -66.5512      1.00000
     58     -66.5461      1.00000
     59     -66.5457      1.00000
     60     -66.4612      1.00000
     61     -66.4558      1.00000
     62     -66.4550      1.00000
     63     -66.4434      1.00000
     64     -66.4344      1.00000
     65     -66.4232      1.00000
     66     -66.3935      1.00000
     67     -66.3664      1.00000
     68     -66.3405      1.00000
     69     -66.2450      1.00000
     70     -66.2217      1.00000
     71     -66.2061      1.00000
     72     -66.1940      1.00000
     73     -66.1894      1.00000
     74     -66.1441      1.00000
     75     -66.0869      1.00000
     76     -66.0675      1.00000
     77     -66.0276      1.00000
     78     -65.9802      1.00000
     79     -65.9629      1.00000
     80     -65.9251      1.00000
     81     -65.9156      1.00000
     82     -65.9113      1.00000
     83     -65.9025      1.00000
     84     -65.8898      1.00000
     85     -65.8629      1.00000
     86     -65.8506      1.00000
     87     -65.3842      1.00000
     88     -65.3409      1.00000
     89     -65.3340      1.00000
     90     -65.3002      1.00000
     91     -65.2943      1.00000
     92     -65.2521      1.00000
     93     -25.6573      1.00000
     94     -25.3373      1.00000
     95     -24.9585      1.00000
     96     -24.9513      1.00000
     97     -24.9269      1.00000
     98     -24.8656      1.00000
     99     -24.6667      1.00000
    100     -24.6381      1.00000
    101     -24.5214      1.00000
    102     -24.4938      1.00000
    103     -24.3355      1.00000
    104     -24.3023      1.00000
    105     -24.1836      1.00000
    106     -24.1598      1.00000
    107     -23.8944      1.00000
    108     -23.3342      1.00000
    109     -23.2865      1.00000
    110     -23.1546      1.00000
    111     -23.1155      1.00000
    112     -22.9391      1.00000
    113     -22.8659      1.00000
    114     -22.8306      1.00000
    115     -22.7139      1.00000
    116     -22.6019      1.00000
    117     -22.5696      1.00000
    118     -22.5426      1.00000
    119     -22.4740      1.00000
    120     -22.4321      1.00000
    121     -22.3744      1.00000
    122     -22.3302      1.00000
    123     -22.2738      1.00000
    124     -22.2434      1.00000
    125     -22.2345      1.00000
    126     -22.2241      1.00000
    127     -22.1937      1.00000
    128     -22.1670      1.00000
    129     -22.1347      1.00000
    130     -22.1004      1.00000
    131     -22.0132      1.00000
    132     -21.9888      1.00000
    133     -21.9706      1.00000
    134     -21.9649      1.00000
    135     -21.9582      1.00000
    136     -21.9506      1.00000
    137     -21.9403      1.00000
    138     -21.9347      1.00000
    139     -21.9046      1.00000
    140     -21.9014      1.00000
    141     -21.8724      1.00000
    142     -21.8564      1.00000
    143     -21.8380      1.00000
    144     -21.7980      1.00000
    145     -21.7924      1.00000
    146     -21.7629      1.00000
    147     -21.7416      1.00000
    148     -21.7378      1.00000
    149     -21.7128      1.00000
    150     -21.6852      1.00000
    151     -21.6650      1.00000
    152     -21.6359      1.00000
    153     -21.2625      1.00000
    154     -20.7355      1.00000
    155     -20.6376      1.00000
    156     -20.5371      1.00000
    157     -20.4264      1.00000
    158     -20.3745      1.00000
    159     -20.0332      1.00000
    160     -19.9656      1.00000
    161     -19.7991      1.00000
    162     -19.7437      1.00000
    163     -19.6945      1.00000
    164     -19.5280      1.00000
    165     -14.0800      1.00000
    166     -13.2728      1.00000
    167     -13.2252      1.00000
    168     -13.1311      1.00000
    169     -12.9934      1.00000
    170     -12.5796      1.00000
    171     -12.1688      1.00000
    172     -12.1126      1.00000
    173     -12.0642      1.00000
    174     -12.0084      1.00000
    175     -11.7931      1.00000
    176     -11.7874      1.00000
    177     -11.7508      1.00000
    178     -11.4982      1.00000
    179     -11.3839      1.00000
    180     -10.8018      1.00000
    181     -10.7877      1.00000
    182     -10.7690      1.00000
    183     -10.6843      1.00000
    184     -10.4577      1.00000
    185     -10.2834      1.00000
    186     -10.2361      1.00000
    187     -10.1920      1.00000
    188     -10.1334      1.00000
    189     -10.0133      1.00000
    190      -9.9799      1.00000
    191      -9.9292      1.00000
    192      -9.8541      1.00000
    193      -9.7562      1.00000
    194      -9.7311      1.00000
    195      -9.6939      1.00000
    196      -9.5464      1.00000
    197      -9.5174      1.00000
    198      -9.4960      1.00000
    199      -9.3915      1.00000
    200      -9.3382      1.00000
    201      -9.2924      1.00000
    202      -9.2440      1.00000
    203      -9.1474      1.00000
    204      -9.1340      1.00000
    205      -9.0711      1.00000
    206      -9.0179      1.00000
    207      -8.9823      1.00000
    208      -8.9075      1.00000
    209      -8.8913      1.00000
    210      -8.8645      1.00000
    211      -8.8376      1.00000
    212      -8.8272      1.00000
    213      -8.8040      1.00000
    214      -8.7724      1.00000
    215      -8.7112      1.00000
    216      -8.6388      1.00000
    217      -8.5696      1.00000
    218      -8.5291      1.00000
    219      -8.4943      1.00000
    220      -8.4447      1.00000
    221      -8.4240      1.00000
    222      -8.4010      1.00000
    223      -8.2715      1.00000
    224      -8.2179      1.00000
    225      -7.9521      1.00000
    226      -7.9307      1.00000
    227      -7.6085      1.00000
    228      -7.5918      1.00000
    229      -7.3955      1.00000
    230      -7.3665      1.00000
    231      -7.3472      1.00000
    232      -7.3086      1.00000
    233      -7.1553      1.00000
    234      -7.1275      1.00000
    235      -7.0823      1.00000
    236      -7.0294      1.00000
    237      -6.9950      1.00000
    238      -6.9456      1.00000
    239      -6.8306      1.00000
    240      -6.7922      1.00000
    241      -6.7323      1.00000
    242      -6.6997      1.00000
    243      -6.6378      1.00000
    244      -6.6289      1.00000
    245      -6.6052      1.00000
    246      -6.5576      1.00000
    247      -6.5430      1.00000
    248      -6.5137      1.00000
    249      -6.5118      1.00000
    250      -6.4767      1.00000
    251      -6.4728      1.00000
    252      -6.4447      1.00000
    253      -6.4051      1.00000
    254      -6.3827      1.00000
    255      -6.3661      1.00000
    256      -6.3592      1.00000
    257      -6.3395      1.00000
    258      -6.2996      1.00000
    259      -6.2819      1.00000
    260      -6.2610      1.00000
    261      -6.2373      1.00000
    262      -6.1510      1.00000
    263      -6.1215      1.00000
    264      -6.0844      1.00000
    265      -6.0765      1.00000
    266      -5.9527      1.00000
    267      -5.9237      1.00000
    268      -5.8708      1.00000
    269      -5.8507      1.00000
    270      -5.8388      1.00000
    271      -5.8291      1.00000
    272      -5.8089      1.00000
    273      -5.7927      1.00000
    274      -5.7742      1.00000
    275      -5.7343      1.00000
    276      -5.7034      1.00000
    277      -5.6802      1.00000
    278      -5.5660      1.00000
    279      -5.5027      1.00000
    280      -5.4813      1.00000
    281      -5.4547      1.00000
    282      -5.4315      1.00000
    283      -5.4293      1.00000
    284      -5.3931      1.00000
    285      -5.3759      1.00000
    286      -5.3464      1.00000
    287      -5.3415      1.00000
    288      -5.3302      1.00000
    289      -5.3127      1.00000
    290      -5.2878      1.00000
    291      -5.2659      1.00000
    292      -5.2410      1.00000
    293      -5.2299      1.00000
    294      -5.1855      1.00000
    295      -5.1524      1.00000
    296      -5.1459      1.00000
    297      -5.1215      1.00000
    298      -5.1123      1.00000
    299      -5.1012      1.00000
    300      -5.0931      1.00000
    301      -5.0856      1.00000
    302      -5.0710      1.00000
    303      -5.0509      1.00000
    304      -5.0269      1.00000
    305      -5.0143      1.00000
    306      -4.9897      1.00000
    307      -4.9551      1.00000
    308      -4.9381      1.00000
    309      -4.9174      1.00000
    310      -4.8549      1.00000
    311      -4.8440      1.00000
    312      -4.7773      1.00000
    313      -4.7616      1.00000
    314      -4.6901      1.00000
    315      -4.6354      1.00000
    316      -4.6334      1.00000
    317      -4.6138      1.00000
    318      -4.5722      1.00000
    319      -4.5149      1.00000
    320      -4.4875      1.00000
    321      -4.4804      1.00000
    322      -4.4465      1.00000
    323      -4.3774      1.00000
    324      -4.3432      1.00000
    325      -4.3327      1.00000
    326      -4.2901      1.00000
    327      -4.2758      1.00000
    328      -4.2592      1.00000
    329      -4.2098      1.00000
    330      -4.1933      1.00000
    331      -4.1629      1.00000
    332      -4.1496      1.00000
    333      -4.1115      1.00000
    334      -4.0894      1.00000
    335      -4.0687      1.00000
    336      -4.0347      1.00000
    337      -4.0273      1.00000
    338      -4.0173      1.00000
    339      -4.0103      1.00000
    340      -3.9846      1.00000
    341      -3.9737      1.00000
    342      -3.9283      1.00000
    343      -3.9143      1.00000
    344      -3.8921      1.00000
    345      -3.8656      1.00000
    346      -3.8496      1.00000
    347      -3.8296      1.00000
    348      -3.8208      1.00000
    349      -3.7947      1.00000
    350      -3.7906      1.00000
    351      -3.7715      1.00000
    352      -3.7297      1.00000
    353      -3.6879      1.00000
    354      -3.6429      1.00000
    355      -3.6086      1.00000
    356      -3.5935      1.00000
    357      -3.5498      1.00000
    358      -3.5262      1.00000
    359      -3.4994      1.00000
    360      -3.4881      1.00000
    361      -3.4389      1.00000
    362      -3.4289      1.00000
    363      -3.3853      1.00000
    364      -3.3583      1.00000
    365      -3.3382      1.00000
    366      -3.3165      1.00000
    367      -3.2959      1.00000
    368      -3.2441      1.00000
    369      -3.2242      1.00000
    370      -3.1728      1.00000
    371      -3.0233      1.00000
    372      -2.9159      1.00000
    373      -2.8657      1.00000
    374      -2.7577      1.00000
    375      -2.6465      1.00000
    376      -2.6042      1.00000
    377      -2.5899      1.00000
    378      -2.5085      1.00000
    379      -2.1938      1.00000
    380      -2.1113      1.00000
    381       0.1053      1.00000
    382       0.1519      1.00000
    383       0.1647      1.00000
    384       0.2273      1.00000
    385       0.4251      1.00000
    386       2.5683      0.00000
    387       3.4491      0.00000
    388       4.0785      0.00000
    389       4.1650      0.00000
    390       4.5697      0.00000
    391       4.6649      0.00000
    392       4.7282      0.00000
    393       4.7768      0.00000
    394       4.9052      0.00000
    395       5.1172      0.00000
    396       5.1925      0.00000
    397       5.2795      0.00000
    398       5.3034      0.00000
    399       5.3687      0.00000
    400       5.3956      0.00000
    401       5.5011      0.00000
    402       5.5073      0.00000
    403       5.5900      0.00000
    404       5.6044      0.00000
    405       5.6552      0.00000
    406       5.7466      0.00000
    407       5.9415      0.00000
    408       6.0367      0.00000
    409       6.0985      0.00000
    410       6.1564      0.00000
    411       6.1964      0.00000
    412       6.2611      0.00000
    413       6.2956      0.00000
    414       6.3155      0.00000
    415       6.3739      0.00000
    416       6.4214      0.00000
    417       6.4974      0.00000
    418       6.5053      0.00000
    419       6.5365      0.00000
    420       6.5741      0.00000
    421       6.6073      0.00000
    422       6.6453      0.00000
    423       6.6911      0.00000
    424       6.7394      0.00000
    425       6.7628      0.00000
    426       6.8099      0.00000
    427       6.8147      0.00000
    428       6.8375      0.00000
    429       6.8659      0.00000
    430       6.8963      0.00000
    431       6.9159      0.00000
    432       6.9234      0.00000
    433       6.9447      0.00000
    434       6.9552      0.00000
    435       6.9997      0.00000
    436       7.0150      0.00000
    437       7.0460      0.00000
    438       7.0650      0.00000
    439       7.1010      0.00000
    440       7.1256      0.00000
    441       7.1429      0.00000
    442       7.1867      0.00000
    443       7.1962      0.00000
    444       7.2265      0.00000
    445       7.2740      0.00000
    446       7.3138      0.00000
    447       7.3194      0.00000
    448       7.3415      0.00000
    449       7.3678      0.00000
    450       7.4187      0.00000
    451       7.4390      0.00000
    452       7.4562      0.00000
    453       7.4939      0.00000
    454       7.5189      0.00000
    455       7.5442      0.00000
    456       7.5726      0.00000
    457       7.6000      0.00000
    458       7.6412      0.00000
    459       7.6471      0.00000
    460       7.6629      0.00000
    461       7.6902      0.00000
    462       7.7362      0.00000
    463       7.7601      0.00000
    464       7.7683      0.00000
    465       7.8004      0.00000
    466       7.8208      0.00000
    467       7.8522      0.00000
    468       7.8655      0.00000
    469       7.8819      0.00000
    470       7.9522      0.00000
    471       7.9605      0.00000
    472       7.9880      0.00000
    473       8.0374      0.00000
    474       8.0456      0.00000
    475       8.0873      0.00000
    476       8.1135      0.00000
    477       8.1204      0.00000
    478       8.1640      0.00000
    479       8.1786      0.00000
    480       8.2519      0.00000
    481       8.2683      0.00000
    482       8.2819      0.00000
    483       8.2826      0.00000
    484       8.3144      0.00000
    485       8.3654      0.00000
    486       8.3897      0.00000
    487       8.4490      0.00000
    488       8.4611      0.00000
    489       8.4831      0.00000
    490       8.5365      0.00000
    491       8.5893      0.00000
    492       8.6094      0.00000
    493       8.6190      0.00000
    494       8.6608      0.00000
    495       8.6996      0.00000
    496       8.7526      0.00000
    497       8.7618      0.00000
    498       8.7797      0.00000
    499       8.8009      0.00000
    500       8.8381      0.00000
    501       8.8483      0.00000
    502       8.8917      0.00000
    503       8.9177      0.00000
    504       8.9386      0.00000
    505       8.9513      0.00000
    506       8.9772      0.00000
    507       8.9975      0.00000
    508       9.0250      0.00000
    509       9.0704      0.00000
    510       9.1354      0.00000
    511       9.1755      0.00000
    512       9.2103      0.00000
    513       9.2457      0.00000
    514       9.2765      0.00000
    515       9.2979      0.00000
    516       9.3182      0.00000
    517       9.3267      0.00000
    518       9.4013      0.00000
    519       9.4145      0.00000
    520       9.4819      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.947  15.969 -16.249  -0.008   0.010   0.009  -0.008   0.009
 15.969   3.731  -6.564   0.009  -0.001  -0.005   0.010  -0.000
-16.249  -6.564  15.479  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.915  -0.003   0.004 -63.576  -0.002
  0.010  -0.001   0.002  -0.003 -72.968  -0.009  -0.002 -63.623
  0.009  -0.005   0.006   0.004  -0.009 -72.925   0.003  -0.008
 -0.008   0.010  -0.004 -63.576  -0.002   0.003 -55.487  -0.002
  0.009  -0.000   0.002  -0.002 -63.623  -0.008  -0.002 -55.528
  0.007  -0.005   0.005   0.003  -0.008 -63.585   0.002  -0.006
 -0.040  -0.017   0.055   8.761  -0.001   0.003   5.156  -0.001
 -0.001  -0.004   0.012  -0.001   8.746  -0.006  -0.001   5.156
  0.016   0.006  -0.007   0.003  -0.006   8.764   0.010  -0.005
  0.001  -0.003  -0.039   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.009   0.005   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.012   0.000
 -0.026  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.004
 -0.008  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.037   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.017   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.003  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.017   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.002   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.003   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.036   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.915  15.928 -16.246   0.012   0.011  -0.004   0.012   0.009
 15.928   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.246  -6.500  15.864   0.040   0.003  -0.022   0.023   0.004
  0.012  -0.002   0.040 -72.826  -0.002   0.016 -63.495  -0.001
  0.011  -0.001   0.003  -0.002 -72.845  -0.004  -0.001 -63.529
 -0.004   0.003  -0.022   0.016  -0.004 -72.822   0.004  -0.004
  0.012  -0.003   0.023 -63.495  -0.001   0.004 -55.412  -0.000
  0.009  -0.000   0.004  -0.001 -63.529  -0.004  -0.000 -55.452
 -0.005   0.004  -0.011   0.004  -0.004 -63.503  -0.004  -0.003
  0.021   0.003  -0.049   8.697  -0.008   0.101   5.091  -0.008
  0.002  -0.003   0.008  -0.008   8.853   0.003  -0.008   5.265
 -0.020  -0.006   0.040   0.101   0.003   8.804   0.111   0.004
  0.010  -0.052   0.060  -0.013  -0.001  -0.003  -0.010  -0.001
 -0.001   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.010   0.007  -0.001   0.011
 -0.002  -0.027   0.033   0.005  -0.000   0.014   0.007  -0.000
 -0.087   0.027   0.117   0.012   0.001   0.001   0.010   0.001
  0.006  -0.002  -0.007  -0.005   0.007   0.001  -0.004   0.005
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.000   0.001   0.002   0.001  -0.000  -0.004   0.001   0.002
 -0.040   0.014   0.061   0.002   0.001  -0.005   0.002   0.000
  0.155   0.065  -0.032  -0.032  -0.002   0.032  -0.031  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.023
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.001
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.008   0.012  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.006  -0.000   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.153  -0.001   0.114   0.032   0.020  -0.121  -0.034  -0.022   0.005   0.001  -0.001   0.239  -0.013   0.164   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.114  -0.003   2.674   0.017  -0.374  -0.734  -0.018   0.399   0.020   0.000  -0.010  -0.078   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.017   2.032  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.052   0.027   0.067
 -0.001   0.020   0.002  -0.374  -0.007   2.262   0.399   0.008  -0.295  -0.010  -0.000   0.009   0.073  -0.004   0.038   0.019
 -0.001  -0.121   0.003  -0.734  -0.018   0.399   0.803   0.019  -0.426  -0.021  -0.001   0.011   0.085  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.057  -0.029  -0.073
  0.001  -0.022  -0.002   0.399   0.008  -0.295  -0.426  -0.009   0.335   0.011   0.000  -0.009  -0.080   0.004  -0.041  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.078   0.005   0.073   0.085  -0.006  -0.080  -0.003   0.000   0.002   1.936   0.007  -0.048  -0.005
 -0.000  -0.013   0.000   0.012  -0.052  -0.004  -0.013   0.057   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.164  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.041  -0.002   0.001   0.001  -0.048   0.006   1.964  -0.006
 -0.000   0.008   0.000  -0.001   0.067   0.019   0.001  -0.073  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.135  -0.000  -0.037   0.009   0.061   0.040  -0.009  -0.066  -0.001   0.000   0.002  -0.042   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.028   0.001  -0.016  -0.001  -0.000   0.000  -0.005   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.424   0.015  -0.205  -0.463  -0.016   0.224   0.013   0.000  -0.006  -0.217   0.016  -0.145  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.112  -0.274  -0.012   0.129   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.205   0.000  -0.112  -0.005   0.065   0.129   0.006  -0.071  -0.003  -0.000   0.002   0.100  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.274  -0.012   0.129   0.305   0.014  -0.147  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.224  -0.001   0.129   0.006  -0.071  -0.147  -0.007   0.077   0.004   0.000  -0.002  -0.109   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.100   0.125   0.009  -0.109  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.145   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.115   0.001  -0.102  -0.004  -0.006   0.112   0.004   0.007  -0.004  -0.000  -0.000   0.035  -0.002   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0089: real time      0.0089
    FORNL :  cpu time      0.2704: real time      0.2710
    STRESS:  cpu time      3.0147: real time      3.0219
    FORCOR:  cpu time      0.5103: real time      0.5115
    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   963.39604   963.39604   963.39604
  Ewald    -952.66159  -745.24388 -1918.77434   898.31153   375.95125   437.60691
  Hartree 22224.34321 22335.18285 21278.44396   890.90126   356.06348   379.32062
  E(xc)   -4580.92662 -4581.02319 -4580.32217     0.29433    -0.18779     0.26758
  Local  -36628.92015-36942.26639-34722.12522 -1798.13709  -727.38379  -815.34802
  n-local   426.12815   429.20258   418.07687    -1.56319     9.30376     2.34908
  augment  3760.92125  3759.12496  3762.30382     2.48202    -0.64906     0.37358
  Kinetic 14788.27230 14782.17469 14799.57991     7.74583   -13.11652    -4.54282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.55259     0.54766     0.57889     0.03469    -0.01867     0.02694
  in kB       0.37262     0.36929     0.39035     0.02339    -0.01259     0.01816
  external pressure =        0.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.01
      direct lattice vectors                 reciprocal lattice vectors
    13.716646743  0.082870036  0.028112915     0.072651792  0.041878240 -0.000334949
    -6.791861234 11.782971670  0.027559099    -0.000510282  0.084574881 -0.000333330
     0.034140864  0.057945968 14.650204063    -0.000138455 -0.000239459  0.068259705

  length of vectors
    13.716925882 13.600314698 14.650358440     0.083858107  0.084577077  0.068260265


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.786E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.153E+01 0.667E+01 0.827E+00
   -.469E+02 0.198E+03 -.284E+03   0.488E+02 -.193E+03 0.286E+03   -.193E+01 -.500E+01 -.145E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.516E+01 -.842E+01 -.218E+01
   0.252E+03 -.155E+03 0.157E+03   -.257E+03 0.146E+03 -.159E+03   0.534E+01 0.825E+01 0.207E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.360E+01 0.524E+01 -.923E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.310E+01 0.750E+01 -.169E+01
   0.300E+03 -.952E+02 0.280E+03   -.304E+03 0.890E+02 -.278E+03   0.325E+01 0.617E+01 -.238E+01
   -.115E+03 -.113E+03 -.422E+03   0.117E+03 0.120E+03 0.423E+03   -.174E+01 -.612E+01 -.659E+00
   -.278E+03 0.159E+03 -.175E+03   0.281E+03 -.152E+03 0.173E+03   -.302E+01 -.755E+01 0.140E+01
   -.189E+03 -.117E+03 0.815E+02   0.189E+03 0.115E+03 -.807E+02   0.439E+00 0.169E+01 -.796E+00
   0.284E+03 -.427E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.260E-01 0.225E+00 -.424E+00
   -.613E+02 0.130E+03 0.663E+02   0.585E+02 -.132E+03 -.688E+02   0.280E+01 0.227E+01 0.246E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.386E+00 -.418E+00 0.713E+00
   0.703E+02 -.189E+03 -.151E+03   -.661E+02 0.193E+03 0.154E+03   -.425E+01 -.343E+01 -.311E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.888E+00 -.144E+01 0.112E+01
   -.521E+02 0.284E+03 0.186E+03   0.459E+02 -.282E+03 -.189E+03   0.621E+01 -.189E+01 0.349E+01
   -.510E+02 -.364E+03 0.393E+03   0.532E+02 0.360E+03 -.389E+03   -.215E+01 0.435E+01 -.396E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.269E+03   -.211E+01 0.606E+00 -.764E+01
   0.370E+01 0.356E+03 0.247E+03   -.547E+01 -.347E+03 -.249E+03   0.177E+01 -.855E+01 0.135E+01
   0.376E+01 -.360E+03 -.267E+03   -.241E+01 0.354E+03 0.268E+03   -.134E+01 0.681E+01 -.449E+00
   0.206E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.267E+01 -.569E+00 0.759E+01
   0.739E+01 -.308E+03 -.986E+02   -.104E+01 0.305E+03 0.102E+03   -.636E+01 0.290E+01 -.343E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.994E+02   0.388E+01 -.270E+01 0.861E+01
   -.134E+02 -.104E+03 -.838E+02   0.136E+02 0.105E+03 0.841E+02   -.232E+00 -.472E+00 -.355E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.322E-01 0.162E+01 -.464E+01
   0.151E+03 0.393E+02 -.112E+03   -.154E+03 -.396E+02 0.110E+03   0.348E+01 0.380E+00 0.263E+01
   0.137E+03 0.492E+02 -.459E+02   -.139E+03 -.473E+02 0.420E+02   0.240E+01 -.202E+01 0.407E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.260E+01
   -.154E+02 -.162E+03 -.947E+01   0.167E+02 0.160E+03 0.129E+02   -.140E+01 0.139E+01 -.357E+01
   -.970E+02 0.729E+02 -.825E+02   0.965E+02 -.725E+02 0.822E+02   0.520E+00 -.404E+00 0.295E+00
   0.791E+02 0.151E+03 0.140E+03   -.806E+02 -.150E+03 -.145E+03   0.153E+01 -.484E+00 0.470E+01
   -.128E+03 -.390E+02 0.781E+02   0.130E+03 0.379E+02 -.742E+02   -.216E+01 0.118E+01 -.409E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.293E+00 -.167E+01 0.458E+01
   0.318E+01 0.923E+02 0.558E+02   -.316E+01 -.928E+02 -.562E+02   -.298E-01 0.584E+00 0.418E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.358E+01 -.330E+00 -.263E+01
   0.986E+02 -.770E+02 0.618E+02   -.979E+02 0.767E+02 -.616E+02   -.711E+00 0.267E+00 -.297E+00
   -.923E+02 0.203E+02 0.397E+02   0.905E+02 -.222E+02 -.367E+02   0.184E+01 0.199E+01 -.318E+01
   -.163E+03 0.161E+02 -.226E+03   0.167E+03 -.412E+02 0.240E+03   -.399E+01 0.251E+02 -.145E+02
   -.134E+03 0.225E+01 -.297E+03   0.134E+03 -.309E+02 0.312E+03   -.745E+00 0.288E+02 -.153E+02
   0.210E+03 -.131E+03 -.356E+03   -.202E+03 0.143E+03 0.383E+03   -.772E+01 -.114E+02 -.262E+02
   -.244E+03 -.229E+02 0.253E+03   0.265E+03 0.240E+02 -.261E+03   -.211E+02 -.116E+01 0.754E+01
   0.260E+03 -.443E+02 0.306E+03   -.269E+03 0.730E+02 -.317E+03   0.857E+01 -.289E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.748E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.273E+02 0.977E+01 0.978E+00
   0.452E+02 -.202E+03 -.264E+03   -.247E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.200E+02 0.208E+03   -.155E+03 0.446E+02 -.223E+03   0.268E+01 -.246E+02 0.157E+02
   0.127E+03 -.283E+01 0.298E+03   -.128E+03 0.318E+02 -.314E+03   0.108E+01 -.290E+02 0.162E+02
   -.143E+03 0.277E+02 -.600E+02   0.149E+03 -.574E+02 0.651E+02   -.575E+01 0.297E+02 -.511E+01
   -.218E+03 0.210E+02 0.184E+03   0.238E+03 -.177E+02 -.185E+03   -.199E+02 -.324E+01 0.994E+00
   0.231E+03 -.771E+02 -.149E+03   -.250E+03 0.762E+02 0.146E+03   0.190E+02 0.886E+00 0.320E+01
   -.149E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.250E+02 -.210E+03   -.235E+03 -.260E+02 0.218E+03   0.212E+02 0.988E+00 -.790E+01
   -.313E+02 0.209E+03 0.252E+03   0.103E+02 -.225E+03 -.274E+03   0.210E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.131E+03   0.271E+02 -.102E+02 -.336E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.803E+02   0.182E+03 0.308E+03 -.723E+02   0.749E+01 -.297E+02 -.795E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.770E+01 -.332E+02 -.585E+01
   0.402E+03 -.555E+02 -.323E+02   -.430E+03 0.415E+02 0.458E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.127E+02 -.120E+02
   -.814E+02 -.365E+03 0.237E+03   0.663E+02 0.392E+03 -.237E+03   0.151E+02 -.273E+02 0.456E-01
   0.388E+03 -.181E+03 0.245E+02   -.416E+03 0.181E+03 -.940E+01   0.272E+02 0.565E+00 -.151E+02
   -.179E+03 0.140E+03 -.243E+03   0.189E+03 -.148E+03 0.255E+03   -.997E+01 0.844E+01 -.111E+02
   0.409E+03 -.185E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.464E+01 -.840E+01
   -.645E+02 0.287E+03 0.313E+02   0.851E+02 -.292E+03 -.159E+02   -.207E+02 0.468E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.202E+03 0.334E+03 -.184E+03   0.118E+02 -.124E+02 0.117E+02
   -.347E+03 0.244E+03 -.885E+02   0.378E+03 -.243E+03 0.770E+02   -.314E+02 -.152E+01 0.115E+02
   0.169E+03 -.241E+03 0.192E+03   -.176E+03 0.252E+03 -.206E+03   0.682E+01 -.106E+02 0.141E+02
   0.662E+02 -.283E+03 -.571E+02   -.869E+02 0.287E+03 0.426E+02   0.207E+02 -.412E+01 0.145E+02
   -.410E+03 0.521E+02 0.116E+02   0.437E+03 -.378E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.209E+02   0.412E+03 -.205E+03 -.379E+02   -.271E+02 0.787E-01 0.170E+02
   0.183E+03 0.341E+03 -.469E+02   -.166E+03 -.369E+03 0.465E+02   -.162E+02 0.276E+02 0.366E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.775E+01 0.313E+02 0.591E+01
   0.161E+03 0.307E+03 -.518E+02   -.152E+03 -.340E+03 0.472E+02   -.852E+01 0.326E+02 0.461E+01
   0.696E+02 -.141E+03 -.332E+03   -.478E+02 0.148E+03 0.355E+03   -.218E+02 -.623E+01 -.239E+02
   0.513E+02 -.222E+03 -.366E+03   -.282E+02 0.233E+03 0.386E+03   -.231E+02 -.109E+02 -.210E+02
   0.844E+02 0.102E+03 -.335E+03   -.951E+02 -.803E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.199E+02 0.277E+03 0.360E+03   -.363E+01 -.294E+03 -.384E+03   0.235E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.143E+03 -.140E+03 0.230E+03   0.155E+02 -.222E+02 -.136E+02
   -.876E+02 0.106E+03 0.292E+03   0.666E+02 -.112E+03 -.317E+03   0.210E+02 0.603E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.876E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.887E+02 -.346E+03   -.122E+02 0.205E+02 0.186E+02
   -.427E+01 -.293E+03 -.245E+03   0.269E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.508E+02 0.247E+03 0.349E+03   0.276E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.891E+02 0.400E+03   -.232E+03 0.863E+02 -.422E+03   0.119E+02 0.283E+01 0.217E+02
   -.659E+02 0.375E+02 -.492E+03   0.734E+02 -.356E+02 0.513E+03   -.760E+01 -.193E+01 -.207E+02
   0.209E+03 -.777E+02 0.345E+03   -.219E+03 0.758E+02 -.360E+03   0.105E+02 0.189E+01 0.151E+02
   0.188E+03 -.253E+02 0.280E+03   -.184E+03 0.458E+02 -.302E+03   -.380E+01 -.206E+02 0.225E+02
   -.184E+03 0.171E+02 -.300E+03   0.179E+03 -.367E+02 0.323E+03   0.448E+01 0.197E+02 -.228E+02
   -.235E+03 0.990E+02 -.378E+03   0.247E+03 -.963E+02 0.400E+03   -.120E+02 -.264E+01 -.223E+02
   0.135E+03 -.245E+03 -.977E+02   -.140E+03 0.258E+03 0.775E+02   0.440E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.211E+03   -.141E+03 0.303E+03 0.203E+03   0.563E+01 -.169E+02 0.751E+01
   0.147E+03 0.282E+03 -.704E+02   -.147E+03 -.298E+03 0.444E+02   0.655E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.599E+02   0.323E+03 0.232E+03 -.670E+02   -.177E+02 -.118E+00 0.720E+01
   0.171E+03 0.362E+03 0.158E+02   -.175E+03 -.388E+03 -.394E+02   0.435E+01 0.260E+02 0.237E+02
   0.979E+02 0.275E+03 -.504E+02   -.974E+02 -.298E+03 0.278E+02   -.449E+00 0.234E+02 0.226E+02
   -.379E+03 0.797E+02 -.102E+03   0.404E+03 -.879E+02 0.837E+02   -.255E+02 0.823E+01 0.183E+02
   -.427E+03 0.508E+02 0.123E+03   0.444E+03 -.550E+02 -.130E+03   -.173E+02 0.413E+01 0.677E+01
   0.812E+02 -.374E+03 -.141E+03   -.790E+02 0.398E+03 0.133E+03   -.226E+01 -.241E+02 0.788E+01
   0.405E+03 -.594E+02 -.109E+03   -.423E+03 0.637E+02 0.116E+03   0.182E+02 -.422E+01 -.722E+01
   0.216E+02 0.340E+03 0.189E+03   -.220E+02 -.357E+03 -.181E+03   0.374E+00 0.172E+02 -.763E+01
   0.543E+03 -.627E+01 -.404E+02   -.569E+03 0.864E+01 0.473E+02   0.256E+02 -.237E+01 -.692E+01
   0.377E+03 -.704E+02 0.724E+02   -.402E+03 0.777E+02 -.539E+02   0.251E+02 -.728E+01 -.186E+02
   -.136E+03 0.231E+03 0.660E+02   0.138E+03 -.243E+03 -.455E+02   -.290E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.600E+01 0.157E+02 -.776E+01
   -.164E+03 -.370E+03 -.311E+01   0.168E+03 0.397E+03 0.267E+02   -.422E+01 -.273E+02 -.236E+02
   -.857E+02 -.282E+03 -.198E+01   0.854E+02 0.306E+03 0.248E+02   0.228E+00 -.242E+02 -.229E+02
   -.157E+03 -.276E+03 0.906E+02   0.157E+03 0.291E+03 -.644E+02   -.952E-01 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.928E+01 0.205E-02 -.490E+01   0.111E-11 0.796E-12 -.682E-12   0.901E+01 0.946E-01 0.524E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87497      5.85477      9.74815        -0.040169     -0.013625     -0.006178
      1.55203      5.21102     11.33377        -0.009253     -0.004351      0.014792
      8.40064      1.30946      6.44366         0.005120     -0.001650     -0.002881
     -1.48098     10.64192      8.25575         0.014466     -0.015767     -0.027227
      5.40301      6.71337      3.31626         0.012443     -0.006093     -0.016961
     -3.00393      7.97465      8.14521        -0.014053      0.009794     -0.007022
      3.74594      4.05171      3.36517         0.036745     -0.019576     -0.011581
      3.17713      7.83490     11.28086         0.019985      0.000023     -0.006445
      9.91031      3.96982      6.58171        -0.009785     -0.005552     -0.007073
     -3.63128     11.81713     13.14117        -0.008252      0.000346      0.001452
     -1.51179      2.73631     13.06340        -0.000348     -0.003529      0.002163
      5.39278      9.15896     13.17004         0.010777      0.013121      0.009816
      8.45935      9.18706      1.63112        -0.002756      0.011028      0.002142
      1.57309      2.77018      1.45072         0.000660      0.004597      0.009237
     10.59115      0.09781      1.55060        -0.001593      0.004866     -0.000925
     -1.50796      5.24251      8.19966        -0.005255      0.005612      0.000175
      3.11999      7.82503      8.21001        -0.001270      0.014855      0.008369
      9.97039      3.92287      3.41839         0.000916      0.000550      0.004903
      5.29162      1.31854      3.41136         0.005839     -0.018590     -0.009587
      1.66462     10.61400     11.25153         0.006012      0.006136     -0.001124
     -3.02233      8.00074     11.29503        -0.012089      0.000615     -0.007161
      8.41320      6.69997      6.51123        -0.007151      0.005508     -0.007236
      3.74542      4.08300      6.36857        -0.008094     -0.000976     -0.004487
     -1.49291      2.67679      1.61084        -0.006008      0.024191      0.012378
     -1.41490     10.69793     11.38218        -0.010799      0.000786     -0.007993
     -1.46200      5.26695     11.40614        -0.020372      0.015232     -0.001067
      5.34043      1.30720      6.49129         0.020329     -0.031779     -0.006463
      5.40011      9.13830      1.63249         0.002486      0.000108      0.005601
      5.38207      6.78047      6.37846        -0.022801      0.034891     -0.012797
     -3.68121     11.77109      1.54461        -0.008730      0.004279     -0.004218
      1.51128      5.18411      8.20886        -0.006840      0.020989     -0.001380
      1.58073     10.65016      8.19820         0.006691      0.004033     -0.006964
      8.37081      1.23428      3.31033        -0.010838      0.008811      0.009735
      8.45690      9.23194     13.07716        -0.003831     -0.001853      0.007932
      8.41528      6.65007      3.29066         0.008184      0.002735     -0.010796
     10.63536      0.14729     13.13666         0.010050     -0.005119      0.006338
      1.53898      2.76589     12.99146        -0.015915     -0.000310      0.012705
     11.76117      1.32248      1.92728        -0.011044     -0.036444      0.004706
     -1.87992      9.29443     11.69128         0.009510      0.017081     -0.002913
      0.03157      5.43975     11.88250         0.069644     -0.000777      0.001004
     -1.81530      6.91176      7.96940         0.028606     -0.032650      0.001802
      1.84282      6.65545      7.97686        -0.006655     -0.016537      0.007050
      6.83335      1.56113      6.85701        -0.002364      0.002705      0.000275
      4.92628     10.85393     13.16172         0.018355     -0.009556     -0.000575
      6.80010      9.47751      2.12560         0.011426      0.002661     -0.000484
     -4.77067     10.57166     12.73680         0.008940      0.029125     -0.006035
      8.82313      2.63948      2.98735        -0.002977     -0.002044     -0.002729
      4.99714      5.31433      6.46960        -0.018711     -0.047625      0.002671
      4.94646      2.97450      3.38039        -0.021022      0.034696      0.006659
      2.03984      8.95952     11.16260        -0.007029      0.001786     -0.001471
      0.09077     10.36982      7.84188        -0.044915     -0.003131     -0.001597
      8.72675      5.03515      6.75787        -0.011696      0.005892     -0.003035
      0.12967      2.42016     12.52668        -0.012669      0.005169      0.000674
      2.03878      1.07411      1.48443        -0.010711      0.011020     -0.001733
      6.92806      6.44767      2.79772        -0.035238     -0.000461     -0.000431
     11.34617      3.75971      2.36843         0.010820     -0.009894     -0.010367
     -2.27317     11.74798     12.05443         0.006852     -0.001922     -0.006525
     -2.07284      4.14731     12.23069        -0.007377     -0.016670      0.015959
     11.14259      4.19729      7.55328         0.026696      0.016537      0.020690
      4.32126      7.69945      6.96688         0.004075     -0.011047     -0.007492
      4.84167      0.25121      7.50847         0.000722     -0.003439      0.001742
      4.31946      8.17094     12.32250        -0.037081     -0.015712     -0.030130
      4.81221      8.00681      2.51954        -0.001337     -0.003185      0.004363
      4.25025      0.33056      2.45797         0.017316      0.010027      0.015565
     -4.23857      7.74510      7.17044        -0.011073     -0.009724     -0.008202
      2.12244      3.86277     12.05087         0.000629      0.052596     -0.036877
      2.67437      3.78226      2.22385        -0.009338     -0.007624     -0.007743
      2.70090     11.57235     12.23098        -0.030752     -0.018538     -0.033704
      9.01530      7.78478      2.47660         0.003287      0.002670     -0.003941
      2.07920     11.68043      7.15987         0.007886      0.010316     -0.009550
      2.55655      4.26088      7.62315         0.031546     -0.011757     -0.014245
     -4.37881      8.11889     12.36905         0.015549     -0.013124     -0.011650
      9.25388      0.18689      2.66098         0.022015     -0.016474     -0.015147
     -0.05394      2.83307      2.07187         0.022828     -0.000298     -0.000206
      0.02835     10.89556     11.78146         0.027224      0.002690     -0.000447
     -2.16168      6.55766     11.74122         0.005372     -0.012997     -0.000762
      0.14152      4.86110      7.67965        -0.010175      0.003138      0.002884
      2.37534      9.39750      7.98989         0.021031     -0.027794      0.001699
      4.56248      2.56020      6.72657        -0.030352      0.050968      0.004574
      7.02819      9.08733     12.57841        -0.026580      0.000085     -0.002474
      4.47739     10.31561      1.82412        -0.012100      0.019439     -0.002005
      2.45467      1.57936     12.83024         0.012203     -0.014383      0.002572
      9.14553      5.37854      2.94783         0.007219     -0.010874     -0.000061
      6.73505      7.05310      6.97928         0.047876      0.000891      0.002294
      6.93560      0.99711      2.90500        -0.013821     -0.005028     -0.003860
     -2.36890      9.46524      7.74187         0.013623      0.021285      0.000514
      2.44501      6.44425     11.74539        -0.009952     -0.026388     -0.002659
      4.45780      5.49820      3.02700        -0.001586     -0.004369      0.002234
     11.23381      1.45984     12.64931         0.012543      0.031538     -0.014635
     -4.30218     10.47121      2.04210        -0.009920     -0.014824      0.009146
      9.28409      2.47659      6.98300        -0.002685     -0.006649      0.004757
     -1.59601      2.95004      0.11076         0.000149     -0.002003     -0.033813
     -1.53594     10.96425      9.84050         0.004889      0.000922      0.026352
     -1.45389      4.92112      9.94521         0.004930     -0.006450     -0.023682
      3.80700      7.59137      9.78517        -0.002848     -0.009061      0.012468
      5.24116      0.73456      5.09805         0.001472     -0.001348      0.008780
      5.41115      8.62625      0.20999         0.002556     -0.006713     -0.030269
     -3.11409     11.57846      0.12987         0.001511     -0.003923     -0.007000
     10.37662      3.83652      5.05074         0.001953     -0.000933     -0.000800
      5.44394      7.18474      4.86551        -0.000510     -0.002075      0.018945
     -3.47335      8.10244      9.67382        -0.007823      0.004277      0.029673
      1.51313      4.90247      9.74891         0.005715      0.002911      0.025652
      3.05933      4.13070      4.81594        -0.004468      0.005462      0.050426
     10.07600      0.31752     14.55652        -0.001340      0.008349      0.022511
      8.52396      8.98700     14.58245        -0.001688      0.001914      0.014530
      8.48271      0.99771      4.85730         0.000672     -0.001883      0.012097
      1.68717     11.24350      9.58110         0.004236      0.007982      0.037096
      1.53407      3.30749     14.40308        -0.005122      0.009271     -0.001135
      8.39438      6.98864      4.75354        -0.003417      0.008587      0.027849
 -----------------------------------------------------------------------------------
    total drift:                               -0.273844      0.096604      0.335715


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97236647 eV

  energy  without entropy=    -1008.97236647  energy(sigma->0) =    -1008.97236647
 
 d Force = 0.2564335E-03[ 0.313E-03, 0.200E-03]  d Energy = 0.2289960E-03 0.274E-04
 d Force = 0.3433948E+00[ 0.343E+00, 0.344E+00]  d Ewald  = 0.2267876E+00 0.117E+00


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


    POTLOK:  cpu time      2.3363: real time      2.3418


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


 stress matrix after NEB project (eV)
      0.55259      0.03706      0.02694
      0.03469      0.54766     -0.02096
      0.02705     -0.01867      0.57889
  FORCES: max atom, RMS     0.069656    0.026455
  FORCE total and by dimension    0.276194    0.069644
  Stress total and by dimension    0.972224    0.578888


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


    WAVPRE:  cpu time      0.0201: 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   :      45311.60 KBytes
  max/ min on nodes  :       1551.16        991.73

    ORTHCH:  cpu time      0.1646: real time      0.1650
    POTLOK:  cpu time      2.3021: real time      2.3075
    EDDIAG:  cpu time      0.5258: real time      0.5271
     LOOP+:  cpu time     47.2815: real time     47.4233


--------------------------------------- Ionic step       21  -------------------------------------------




--------------------------------------- Iteration     21(   1)  ---------------------------------------


    TRIAL :  cpu time      2.8137: real time      2.8204
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8211: real time      2.8278

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.2874760E-04  (-0.1634368E-02)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3316487 magnetization       0.0569397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.32437099
  Ewald energy   TEWEN  =     -3616.49936531
  -Hartree energ DENC   =    -65836.19481669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37232753
  PAW double counting   =     84567.03496395   -92001.01672387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.26992837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97233016 eV

  energy without entropy =    -1008.97233016  energy(sigma->0) =    -1008.97233016


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




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


    TRIAL :  cpu time      3.1382: real time      3.1456
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1391: real time      3.1469

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.5985207E-04  (-0.5985248E-04)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3316487 magnetization       0.0569397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.32437099
  Ewald energy   TEWEN  =     -3616.49936531
  -Hartree energ DENC   =    -65836.19481669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37232753
  PAW double counting   =     84567.03496395   -92001.01672387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.26998822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97239001 eV

  energy without entropy =    -1008.97239001  energy(sigma->0) =    -1008.97239001


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




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


    TRIAL :  cpu time      2.3471: real time      2.3527
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3484: real time      2.3541

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) :-0.3992755E-05  (-0.3993685E-05)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3316487 magnetization       0.0569397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.32437099
  Ewald energy   TEWEN  =     -3616.49936531
  -Hartree energ DENC   =    -65836.19481669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37232753
  PAW double counting   =     84567.03496395   -92001.01672387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.26999221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97239400 eV

  energy without entropy =    -1008.97239400  energy(sigma->0) =    -1008.97239400


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




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


    TRIAL :  cpu time      1.9523: real time      1.9569
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9534: real time      1.9584

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.4830363E-06  (-0.4827190E-06)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3316487 magnetization       0.0569397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.32437099
  Ewald energy   TEWEN  =     -3616.49936531
  -Hartree energ DENC   =    -65836.19481669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37232753
  PAW double counting   =     84567.03496395   -92001.01672387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.26999269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97239449 eV

  energy without entropy =    -1008.97239449  energy(sigma->0) =    -1008.97239449


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7043: real time      1.7083
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      1.8597: real time      1.8646

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.2127199E-06  (-0.2129358E-06)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3366249 magnetization       0.0571232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.32437099
  Ewald energy   TEWEN  =     -3616.49936531
  -Hartree energ DENC   =    -65836.19481669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37232753
  PAW double counting   =     84567.03496395   -92001.01672387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.26999291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97239470 eV

  energy without entropy =    -1008.97239470  energy(sigma->0) =    -1008.97239470


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4900: real time      0.4912
    SETDIJ:  cpu time      1.7707: real time      1.7749
    TRIAL :  cpu time      1.8762: real time      1.8809
    CORREC:  cpu time      3.1617: real time      3.1694
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.4558: real time      7.4740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2290944E-04  (-0.1779400E-05)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3368380 magnetization       0.0571419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.32437099
  Ewald energy   TEWEN  =     -3616.49936531
  -Hartree energ DENC   =    -65837.05224815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42800075
  PAW double counting   =     84562.24844229   -91996.42366278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.27475118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97237179 eV

  energy without entropy =    -1008.97237179  energy(sigma->0) =    -1008.97237179


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4904: real time      0.4915
    SETDIJ:  cpu time      1.8116: real time      1.8159
    TRIAL :  cpu time      1.9267: real time      1.9316
    CORREC:  cpu time      3.1914: real time      3.1992
    EDDIAG:  cpu time      0.4975: real time      0.4987
    CHARGE:  cpu time      0.1563: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      8.0747: real time      8.0949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1029257E-05  (-0.4950424E-05)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3361402 magnetization       0.0572028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.32437099
  Ewald energy   TEWEN  =     -3616.49936531
  -Hartree energ DENC   =    -65837.08127273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42814405
  PAW double counting   =     84562.37030847   -91996.57146029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.21993961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97237282 eV

  energy without entropy =    -1008.97237282  energy(sigma->0) =    -1008.97237282


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


  average scaling for gradient   0.9194


 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 -86.1301       2 -53.9229       3 -54.1875       4 -54.2197       5 -53.7717
       6 -51.7216       7 -51.9327       8 -52.4392       9 -51.6626      10-106.0013
      11-105.8992      12-105.5087      13-105.8883      14-105.4022      15-106.0247
      16-104.7434      17-106.0133      18-105.3446      19-105.6674      20-105.8161
      21-105.3325      22-104.7906      23-105.6315      24 -84.8970      25 -85.5238
      26 -85.1855      27 -86.0279      28 -85.4171      29 -85.2336      30 -85.0277
      31 -85.2618      32 -86.1271      33 -85.5051      34 -84.9006      35 -85.1999
      36 -85.0672      37 -85.4150      38-125.2979      39-125.5201      40-126.2089
      41-123.5351      42-125.4821      43-126.8057      44-125.2898      45-125.5715
      46-125.2987      47-125.4930      48-125.3903      49-123.9422      50-124.3051
      51-126.8638      52-123.4752      53-125.5601      54-125.2514      55-126.2188
      56-125.0518      57-125.5762      58-125.3386      59-123.4206      60-125.4817
      61-126.7344      62-124.1495      63-126.2341      64-125.3391      65-123.4521
      66-126.2704      67-123.8121      68-125.4175      69-125.3580      70-126.7821
      71-125.3941      72-125.0500      73-125.6006      74-125.0480      75-125.5763
      76-125.3092      77-125.0494      78-126.0708      79-125.8748      80-125.0786
      81-125.6624      82-125.6527      83-125.3054      84-125.0613      85-125.5158
      86-125.0963      87-125.2971      88-125.0731      89-125.2918      90-125.2770
      91-125.0691      92-125.2926      93-126.6208      94-125.1579      95-124.8786
      96-125.8865      97-125.4639      98-125.3247      99-123.6696     100-126.1875
     101-123.6779     102-126.3184     103-123.7556     104-125.3481     105-125.3013
     106-126.5974     107-125.9623     108-125.4148     109-125.1607
 
 
 
 E-fermi :   1.7360     XC(G=0):  -6.5000     alpha+bet : -5.9183

 Fermi energy:         1.7360417330

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1667      1.00000
      2    -140.1336      1.00000
      3    -139.8694      1.00000
      4    -139.7164      1.00000
      5    -138.3757      1.00000
      6    -137.8678      1.00000
      7    -137.6554      1.00000
      8    -137.5987      1.00000
      9    -113.5241      1.00000
     10    -106.8494      1.00000
     11    -106.8399      1.00000
     12    -106.8254      1.00000
     13    -106.7223      1.00000
     14    -106.7127      1.00000
     15    -106.6401      1.00000
     16    -106.4909      1.00000
     17    -106.4557      1.00000
     18    -106.3325      1.00000
     19    -106.2248      1.00000
     20    -106.1686      1.00000
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    520       9.4700      0.00000
 Fermi energy:         1.7360417330

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1667      1.00000
      2    -140.1336      1.00000
      3    -139.8692      1.00000
      4    -139.7165      1.00000
      5    -138.3755      1.00000
      6    -137.8678      1.00000
      7    -137.6554      1.00000
      8    -137.5987      1.00000
      9    -113.3835      1.00000
     10    -106.8494      1.00000
     11    -106.8396      1.00000
     12    -106.8254      1.00000
     13    -106.7223      1.00000
     14    -106.7127      1.00000
     15    -106.6400      1.00000
     16    -106.4909      1.00000
     17    -106.4557      1.00000
     18    -106.3325      1.00000
     19    -106.2248      1.00000
     20    -106.1686      1.00000
     21    -106.1553      1.00000
     22    -105.6139      1.00000
     23    -105.5664      1.00000
     24     -94.4191      1.00000
     25     -94.3989      1.00000
     26     -94.3834      1.00000
     27     -94.3698      1.00000
     28     -94.3363      1.00000
     29     -94.3019      1.00000
     30     -94.1110      1.00000
     31     -94.0996      1.00000
     32     -94.0537      1.00000
     33     -93.9548      1.00000
     34     -93.9442      1.00000
     35     -93.8996      1.00000
     36     -92.6151      1.00000
     37     -92.5912      1.00000
     38     -92.5682      1.00000
     39     -92.1176      1.00000
     40     -92.0713      1.00000
     41     -92.0593      1.00000
     42     -91.9161      1.00000
     43     -91.8562      1.00000
     44     -91.8535      1.00000
     45     -91.8432      1.00000
     46     -91.7954      1.00000
     47     -91.7851      1.00000
     48     -69.3177      1.00000
     49     -69.2840      1.00000
     50     -69.2318      1.00000
     51     -66.5899      1.00000
     52     -66.5867      1.00000
     53     -66.5769      1.00000
     54     -66.5688      1.00000
     55     -66.5681      1.00000
     56     -66.5639      1.00000
     57     -66.5523      1.00000
     58     -66.5473      1.00000
     59     -66.5468      1.00000
     60     -66.4625      1.00000
     61     -66.4564      1.00000
     62     -66.4563      1.00000
     63     -66.4439      1.00000
     64     -66.4357      1.00000
     65     -66.4238      1.00000
     66     -66.3953      1.00000
     67     -66.3682      1.00000
     68     -66.3423      1.00000
     69     -66.2457      1.00000
     70     -66.2225      1.00000
     71     -66.2089      1.00000
     72     -66.1968      1.00000
     73     -66.1901      1.00000
     74     -66.1469      1.00000
     75     -66.0876      1.00000
     76     -66.0681      1.00000
     77     -66.0281      1.00000
     78     -65.9812      1.00000
     79     -65.9640      1.00000
     80     -65.9253      1.00000
     81     -65.9166      1.00000
     82     -65.9114      1.00000
     83     -65.9027      1.00000
     84     -65.8900      1.00000
     85     -65.8631      1.00000
     86     -65.8508      1.00000
     87     -65.3847      1.00000
     88     -65.3414      1.00000
     89     -65.3352      1.00000
     90     -65.3007      1.00000
     91     -65.2954      1.00000
     92     -65.2534      1.00000
     93     -25.6560      1.00000
     94     -25.3365      1.00000
     95     -24.9579      1.00000
     96     -24.9519      1.00000
     97     -24.9275      1.00000
     98     -24.8654      1.00000
     99     -24.6668      1.00000
    100     -24.6373      1.00000
    101     -24.5209      1.00000
    102     -24.4926      1.00000
    103     -24.3334      1.00000
    104     -24.3007      1.00000
    105     -24.1816      1.00000
    106     -24.1584      1.00000
    107     -23.8944      1.00000
    108     -23.3338      1.00000
    109     -23.2864      1.00000
    110     -23.1563      1.00000
    111     -23.1152      1.00000
    112     -22.9387      1.00000
    113     -22.8667      1.00000
    114     -22.8306      1.00000
    115     -22.7130      1.00000
    116     -22.6028      1.00000
    117     -22.5707      1.00000
    118     -22.5425      1.00000
    119     -22.4749      1.00000
    120     -22.4317      1.00000
    121     -22.3747      1.00000
    122     -22.3306      1.00000
    123     -22.2746      1.00000
    124     -22.2433      1.00000
    125     -22.2351      1.00000
    126     -22.2247      1.00000
    127     -22.1931      1.00000
    128     -22.1668      1.00000
    129     -22.1353      1.00000
    130     -22.1012      1.00000
    131     -22.0127      1.00000
    132     -21.9884      1.00000
    133     -21.9703      1.00000
    134     -21.9648      1.00000
    135     -21.9575      1.00000
    136     -21.9511      1.00000
    137     -21.9404      1.00000
    138     -21.9343      1.00000
    139     -21.9040      1.00000
    140     -21.9010      1.00000
    141     -21.8716      1.00000
    142     -21.8555      1.00000
    143     -21.8373      1.00000
    144     -21.7977      1.00000
    145     -21.7922      1.00000
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    147     -21.7408      1.00000
    148     -21.7368      1.00000
    149     -21.7120      1.00000
    150     -21.6849      1.00000
    151     -21.6640      1.00000
    152     -21.6356      1.00000
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    154     -20.7356      1.00000
    155     -20.6387      1.00000
    156     -20.5359      1.00000
    157     -20.4252      1.00000
    158     -20.3752      1.00000
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    160     -19.9657      1.00000
    161     -19.7981      1.00000
    162     -19.7428      1.00000
    163     -19.6935      1.00000
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    165     -14.0802      1.00000
    166     -13.2742      1.00000
    167     -13.2254      1.00000
    168     -13.1314      1.00000
    169     -12.9939      1.00000
    170     -12.5803      1.00000
    171     -12.1698      1.00000
    172     -12.1133      1.00000
    173     -12.0650      1.00000
    174     -12.0089      1.00000
    175     -11.7933      1.00000
    176     -11.7878      1.00000
    177     -11.7509      1.00000
    178     -11.4983      1.00000
    179     -11.3840      1.00000
    180     -10.8018      1.00000
    181     -10.7886      1.00000
    182     -10.7690      1.00000
    183     -10.6846      1.00000
    184     -10.4580      1.00000
    185     -10.2833      1.00000
    186     -10.2370      1.00000
    187     -10.1922      1.00000
    188     -10.1341      1.00000
    189     -10.0133      1.00000
    190      -9.9801      1.00000
    191      -9.9294      1.00000
    192      -9.8541      1.00000
    193      -9.7564      1.00000
    194      -9.7311      1.00000
    195      -9.6947      1.00000
    196      -9.5465      1.00000
    197      -9.5175      1.00000
    198      -9.4962      1.00000
    199      -9.3917      1.00000
    200      -9.3382      1.00000
    201      -9.2924      1.00000
    202      -9.2442      1.00000
    203      -9.1478      1.00000
    204      -9.1339      1.00000
    205      -9.0712      1.00000
    206      -9.0180      1.00000
    207      -8.9824      1.00000
    208      -8.9080      1.00000
    209      -8.8915      1.00000
    210      -8.8645      1.00000
    211      -8.8382      1.00000
    212      -8.8274      1.00000
    213      -8.8039      1.00000
    214      -8.7724      1.00000
    215      -8.7114      1.00000
    216      -8.6387      1.00000
    217      -8.5693      1.00000
    218      -8.5292      1.00000
    219      -8.4943      1.00000
    220      -8.4445      1.00000
    221      -8.4240      1.00000
    222      -8.4012      1.00000
    223      -8.2711      1.00000
    224      -8.2175      1.00000
    225      -7.9532      1.00000
    226      -7.9310      1.00000
    227      -7.6090      1.00000
    228      -7.5919      1.00000
    229      -7.3956      1.00000
    230      -7.3666      1.00000
    231      -7.3470      1.00000
    232      -7.3086      1.00000
    233      -7.1558      1.00000
    234      -7.1283      1.00000
    235      -7.0827      1.00000
    236      -7.0297      1.00000
    237      -6.9956      1.00000
    238      -6.9455      1.00000
    239      -6.8311      1.00000
    240      -6.7920      1.00000
    241      -6.7326      1.00000
    242      -6.6998      1.00000
    243      -6.6385      1.00000
    244      -6.6293      1.00000
    245      -6.6050      1.00000
    246      -6.5577      1.00000
    247      -6.5429      1.00000
    248      -6.5137      1.00000
    249      -6.5117      1.00000
    250      -6.4766      1.00000
    251      -6.4730      1.00000
    252      -6.4448      1.00000
    253      -6.4049      1.00000
    254      -6.3828      1.00000
    255      -6.3663      1.00000
    256      -6.3590      1.00000
    257      -6.3394      1.00000
    258      -6.2994      1.00000
    259      -6.2819      1.00000
    260      -6.2612      1.00000
    261      -6.2372      1.00000
    262      -6.1509      1.00000
    263      -6.1214      1.00000
    264      -6.0857      1.00000
    265      -6.0770      1.00000
    266      -5.9529      1.00000
    267      -5.9234      1.00000
    268      -5.8713      1.00000
    269      -5.8504      1.00000
    270      -5.8388      1.00000
    271      -5.8293      1.00000
    272      -5.8090      1.00000
    273      -5.7924      1.00000
    274      -5.7743      1.00000
    275      -5.7344      1.00000
    276      -5.7036      1.00000
    277      -5.6805      1.00000
    278      -5.5666      1.00000
    279      -5.5025      1.00000
    280      -5.4821      1.00000
    281      -5.4550      1.00000
    282      -5.4314      1.00000
    283      -5.4292      1.00000
    284      -5.3931      1.00000
    285      -5.3767      1.00000
    286      -5.3463      1.00000
    287      -5.3415      1.00000
    288      -5.3303      1.00000
    289      -5.3127      1.00000
    290      -5.2879      1.00000
    291      -5.2658      1.00000
    292      -5.2409      1.00000
    293      -5.2306      1.00000
    294      -5.1852      1.00000
    295      -5.1523      1.00000
    296      -5.1458      1.00000
    297      -5.1213      1.00000
    298      -5.1127      1.00000
    299      -5.1013      1.00000
    300      -5.0928      1.00000
    301      -5.0853      1.00000
    302      -5.0714      1.00000
    303      -5.0506      1.00000
    304      -5.0266      1.00000
    305      -5.0139      1.00000
    306      -4.9898      1.00000
    307      -4.9549      1.00000
    308      -4.9382      1.00000
    309      -4.9183      1.00000
    310      -4.8548      1.00000
    311      -4.8444      1.00000
    312      -4.7779      1.00000
    313      -4.7617      1.00000
    314      -4.6902      1.00000
    315      -4.6357      1.00000
    316      -4.6336      1.00000
    317      -4.6140      1.00000
    318      -4.5722      1.00000
    319      -4.5149      1.00000
    320      -4.4876      1.00000
    321      -4.4809      1.00000
    322      -4.4471      1.00000
    323      -4.3781      1.00000
    324      -4.3439      1.00000
    325      -4.3335      1.00000
    326      -4.2905      1.00000
    327      -4.2765      1.00000
    328      -4.2595      1.00000
    329      -4.2102      1.00000
    330      -4.1937      1.00000
    331      -4.1638      1.00000
    332      -4.1502      1.00000
    333      -4.1119      1.00000
    334      -4.0898      1.00000
    335      -4.0690      1.00000
    336      -4.0351      1.00000
    337      -4.0279      1.00000
    338      -4.0180      1.00000
    339      -4.0108      1.00000
    340      -3.9849      1.00000
    341      -3.9742      1.00000
    342      -3.9287      1.00000
    343      -3.9147      1.00000
    344      -3.8925      1.00000
    345      -3.8656      1.00000
    346      -3.8497      1.00000
    347      -3.8295      1.00000
    348      -3.8206      1.00000
    349      -3.7948      1.00000
    350      -3.7910      1.00000
    351      -3.7719      1.00000
    352      -3.7300      1.00000
    353      -3.6878      1.00000
    354      -3.6429      1.00000
    355      -3.6087      1.00000
    356      -3.5935      1.00000
    357      -3.5499      1.00000
    358      -3.5263      1.00000
    359      -3.4998      1.00000
    360      -3.4886      1.00000
    361      -3.4395      1.00000
    362      -3.4296      1.00000
    363      -3.3856      1.00000
    364      -3.3584      1.00000
    365      -3.3378      1.00000
    366      -3.3166      1.00000
    367      -3.2956      1.00000
    368      -3.2441      1.00000
    369      -3.2244      1.00000
    370      -3.1732      1.00000
    371      -3.0238      1.00000
    372      -2.9156      1.00000
    373      -2.8658      1.00000
    374      -2.7582      1.00000
    375      -2.6461      1.00000
    376      -2.6038      1.00000
    377      -2.5901      1.00000
    378      -2.5081      1.00000
    379      -2.1934      1.00000
    380      -2.1109      1.00000
    381       0.0963      1.00000
    382       0.1435      1.00000
    383       0.1562      1.00000
    384       0.2185      1.00000
    385       0.4172      1.00000
    386       2.5645      0.00000
    387       3.4481      0.00000
    388       4.0778      0.00000
    389       4.1643      0.00000
    390       4.5689      0.00000
    391       4.6639      0.00000
    392       4.7273      0.00000
    393       4.7763      0.00000
    394       4.9048      0.00000
    395       5.1168      0.00000
    396       5.1915      0.00000
    397       5.2787      0.00000
    398       5.3027      0.00000
    399       5.3679      0.00000
    400       5.3951      0.00000
    401       5.5008      0.00000
    402       5.5070      0.00000
    403       5.5894      0.00000
    404       5.6041      0.00000
    405       5.6549      0.00000
    406       5.7460      0.00000
    407       5.9404      0.00000
    408       6.0357      0.00000
    409       6.0974      0.00000
    410       6.1551      0.00000
    411       6.1951      0.00000
    412       6.2601      0.00000
    413       6.2946      0.00000
    414       6.3144      0.00000
    415       6.3730      0.00000
    416       6.4204      0.00000
    417       6.4966      0.00000
    418       6.5043      0.00000
    419       6.5357      0.00000
    420       6.5729      0.00000
    421       6.6062      0.00000
    422       6.6442      0.00000
    423       6.6903      0.00000
    424       6.7385      0.00000
    425       6.7618      0.00000
    426       6.8091      0.00000
    427       6.8138      0.00000
    428       6.8365      0.00000
    429       6.8650      0.00000
    430       6.8955      0.00000
    431       6.9150      0.00000
    432       6.9225      0.00000
    433       6.9436      0.00000
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    435       6.9989      0.00000
    436       7.0140      0.00000
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    447       7.3186      0.00000
    448       7.3408      0.00000
    449       7.3670      0.00000
    450       7.4180      0.00000
    451       7.4383      0.00000
    452       7.4554      0.00000
    453       7.4929      0.00000
    454       7.5181      0.00000
    455       7.5433      0.00000
    456       7.5717      0.00000
    457       7.5992      0.00000
    458       7.6403      0.00000
    459       7.6464      0.00000
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    462       7.7354      0.00000
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    473       8.0367      0.00000
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    475       8.0865      0.00000
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    477       8.1196      0.00000
    478       8.1634      0.00000
    479       8.1776      0.00000
    480       8.2510      0.00000
    481       8.2674      0.00000
    482       8.2812      0.00000
    483       8.2818      0.00000
    484       8.3137      0.00000
    485       8.3644      0.00000
    486       8.3888      0.00000
    487       8.4478      0.00000
    488       8.4604      0.00000
    489       8.4822      0.00000
    490       8.5353      0.00000
    491       8.5882      0.00000
    492       8.6085      0.00000
    493       8.6181      0.00000
    494       8.6599      0.00000
    495       8.6983      0.00000
    496       8.7515      0.00000
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    499       8.8001      0.00000
    500       8.8371      0.00000
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    502       8.8909      0.00000
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    504       8.9376      0.00000
    505       8.9506      0.00000
    506       8.9763      0.00000
    507       8.9965      0.00000
    508       9.0241      0.00000
    509       9.0692      0.00000
    510       9.1344      0.00000
    511       9.1746      0.00000
    512       9.2096      0.00000
    513       9.2447      0.00000
    514       9.2755      0.00000
    515       9.2970      0.00000
    516       9.3172      0.00000
    517       9.3256      0.00000
    518       9.4005      0.00000
    519       9.4134      0.00000
    520       9.4811      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.945  15.971 -16.250  -0.008   0.010   0.009  -0.007   0.009
 15.971   3.731  -6.564   0.009  -0.001  -0.005   0.010   0.000
-16.250  -6.564  15.481  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.921  -0.003   0.004 -63.581  -0.002
  0.010  -0.001   0.002  -0.003 -72.974  -0.009  -0.002 -63.628
  0.009  -0.005   0.006   0.004  -0.009 -72.931   0.003  -0.008
 -0.007   0.010  -0.004 -63.581  -0.002   0.003 -55.491  -0.002
  0.009   0.000   0.002  -0.002 -63.628  -0.008  -0.002 -55.532
  0.008  -0.005   0.005   0.003  -0.008 -63.591   0.002  -0.006
 -0.040  -0.017   0.055   8.757  -0.001   0.004   5.152  -0.001
 -0.001  -0.004   0.012  -0.001   8.742  -0.006  -0.001   5.152
  0.016   0.006  -0.008   0.004  -0.006   8.760   0.010  -0.005
  0.001  -0.003  -0.038   0.010   0.001  -0.013   0.005   0.001
 -0.003   0.000   0.002   0.005  -0.016   0.001   0.004  -0.014
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.010   0.005   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.011   0.000
 -0.027  -0.008   0.076  -0.027  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.013
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.002  -0.001  -0.005
 -0.008  -0.005   0.040  -0.023  -0.000   0.001  -0.022  -0.000
  0.038   0.032  -0.011   0.039   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.012   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.019   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.001  -0.001   0.002   0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.032  -0.000
  0.001   0.000  -0.003  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.016   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.001   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.003   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.912  15.930 -16.247   0.012   0.011  -0.004   0.012   0.009
 15.930   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.247  -6.500  15.865   0.040   0.003  -0.021   0.023   0.004
  0.012  -0.002   0.040 -72.832  -0.002   0.016 -63.501  -0.001
  0.011  -0.001   0.003  -0.002 -72.851  -0.004  -0.001 -63.534
 -0.004   0.003  -0.021   0.016  -0.004 -72.828   0.004  -0.004
  0.012  -0.003   0.023 -63.501  -0.001   0.004 -55.416  -0.001
  0.009  -0.000   0.004  -0.001 -63.534  -0.004  -0.001 -55.457
 -0.004   0.004  -0.011   0.004  -0.004 -63.508  -0.004  -0.003
  0.021   0.003  -0.049   8.693  -0.008   0.101   5.088  -0.008
  0.001  -0.003   0.008  -0.008   8.849   0.003  -0.008   5.262
 -0.019  -0.006   0.040   0.101   0.003   8.800   0.111   0.004
  0.010  -0.052   0.060  -0.012  -0.001  -0.003  -0.010  -0.001
 -0.002   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.005
 -0.004  -0.002   0.004  -0.001   0.011   0.007  -0.001   0.012
 -0.002  -0.028   0.033   0.005  -0.000   0.015   0.007  -0.000
 -0.087   0.027   0.118   0.011   0.001   0.000   0.009   0.001
  0.006  -0.002  -0.007  -0.005   0.007   0.001  -0.004   0.004
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.000   0.001   0.002   0.001  -0.001  -0.004   0.001   0.001
 -0.040   0.014   0.061   0.002   0.001  -0.005   0.002   0.000
  0.156   0.065  -0.032  -0.032  -0.002   0.032  -0.030  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.023  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.021   0.002  -0.002  -0.023
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.001
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.008   0.012  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.153  -0.001   0.113   0.032   0.019  -0.121  -0.034  -0.021   0.005   0.001  -0.001   0.239  -0.013   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.113  -0.003   2.674   0.017  -0.374  -0.734  -0.018   0.399   0.020   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.017   2.032  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.374  -0.007   2.262   0.399   0.008  -0.295  -0.010  -0.000   0.009   0.073  -0.004   0.038   0.020
 -0.001  -0.121   0.003  -0.734  -0.018   0.399   0.803   0.019  -0.426  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.021  -0.002   0.399   0.008  -0.295  -0.426  -0.009   0.335   0.011   0.000  -0.009  -0.079   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.079   0.005   0.073   0.086  -0.006  -0.079  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.042  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.066   0.020   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.135  -0.000  -0.037   0.009   0.060   0.040  -0.009  -0.066  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.028   0.001  -0.016  -0.001  -0.000   0.000  -0.006   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.647  -0.001   0.424   0.015  -0.206  -0.463  -0.016   0.224   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.113  -0.273  -0.012   0.129   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.129   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.273  -0.012   0.129   0.305   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.224  -0.001   0.129   0.006  -0.071  -0.148  -0.007   0.077   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.115   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.007  -0.004  -0.000  -0.000   0.035  -0.002   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2617: real time      0.2623
    STRESS:  cpu time      2.9609: real time      2.9678
    FORCOR:  cpu time      0.4450: real time      0.4460
    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   963.32437   963.32437   963.32437
  Ewald    -952.54792  -745.18680 -1919.10038   897.61556   376.04602   437.09221
  Hartree 22224.05226 22334.84036 21277.97439   890.57267   356.06243   379.05762
  E(xc)   -4580.87103 -4580.96975 -4580.26849     0.29482    -0.18840     0.26816
  Local  -36628.87347-36942.08525-34721.48598 -1797.16528  -727.46445  -814.60194
  n-local   426.32359   429.39248   418.28900    -1.57309     9.30722     2.33131
  augment  3761.13423  3759.32711  3762.51366     2.48929    -0.65021     0.37501
  Kinetic 14787.66752 14781.50859 14798.94308     7.76897   -13.13838    -4.53250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20955     0.15111     0.18965     0.00294    -0.02577    -0.01012
  in kB       0.14129     0.10189     0.12787     0.00198    -0.01738    -0.00683
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.19
      direct lattice vectors                 reciprocal lattice vectors
    13.716917027  0.082898470  0.028177364     0.072650284  0.041876859 -0.000335345
    -6.791969763 11.783304246  0.027550305    -0.000510430  0.084572404 -0.000333458
     0.034209398  0.057971783 14.650576420    -0.000138768 -0.000239579  0.068257972

  length of vectors
    13.717196464 13.600657015 14.650731055     0.083856112  0.084574601  0.068258534


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.786E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.165E+01 0.662E+01 0.843E+00
   -.469E+02 0.198E+03 -.284E+03   0.489E+02 -.193E+03 0.286E+03   -.193E+01 -.500E+01 -.146E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.516E+01 -.842E+01 -.218E+01
   0.252E+03 -.155E+03 0.157E+03   -.257E+03 0.146E+03 -.159E+03   0.534E+01 0.825E+01 0.207E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.359E+01 0.524E+01 -.915E-01
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 -----------------------------------------------------------------------------------------------
   -.918E+01 0.173E+00 -.496E+01   0.102E-11 0.398E-12 -.497E-12   0.891E+01 0.117E-01 0.532E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87473      5.85488      9.74846         0.045353      0.023461     -0.014761
      1.55212      5.21114     11.33413        -0.005901      0.002832      0.004025
      8.40080      1.30956      6.44385         0.004799     -0.003054     -0.001633
     -1.48095     10.64231      8.25599         0.005223     -0.013056     -0.009810
      5.40318      6.71357      3.31634         0.003838     -0.000097     -0.003736
     -3.00393      7.97491      8.14532        -0.006820      0.005675      0.000979
      3.74609      4.05181      3.36521         0.010898     -0.008238     -0.003975
      3.17731      7.83526     11.28129         0.005776      0.000166     -0.005473
      9.91057      3.96998      6.58191        -0.006616     -0.004976     -0.002990
     -3.63123     11.81754     13.14144        -0.005835     -0.003897      0.006238
     -1.51165      2.73642     13.06374        -0.005217     -0.003814      0.000899
      5.39295      9.15924     13.17053         0.003611      0.005416     -0.001983
      8.45950      9.18737      1.63127         0.000432      0.003879     -0.001911
      1.57314      2.77031      1.45079         0.000856      0.000793      0.004117
     10.59135      0.09778      1.55071        -0.000661      0.005267     -0.004378
     -1.50791      5.24260      8.19992        -0.006994      0.006254     -0.001494
      3.12009      7.82520      8.21016         0.001928      0.012833      0.003871
      9.97065      3.92308      3.41851         0.000679     -0.005001      0.002656
      5.29176      1.31858      3.41154         0.004492     -0.007226     -0.006624
      1.66466     10.61432     11.25194         0.007505      0.002176     -0.005536
     -3.02223      8.00097     11.29538        -0.008331     -0.000964     -0.005804
      8.41327      6.70025      6.51156         0.006809     -0.000466     -0.009077
      3.74538      4.08309      6.36874         0.000749      0.003018     -0.005662
     -1.49300      2.67695      1.61096        -0.001753      0.010181      0.004565
     -1.41496     10.69823     11.38249        -0.002921      0.000924     -0.002180
     -1.46200      5.26721     11.40634        -0.011091      0.005105      0.004337
      5.34053      1.30727      6.49150         0.012833     -0.019533     -0.004810
      5.40023      9.13861      1.63264         0.002231     -0.001292      0.000207
      5.38218      6.78074      6.37869        -0.009886      0.019368     -0.004970
     -3.68123     11.77142      1.54457        -0.006488      0.002211      0.001116
      1.51139      5.18424      8.20903        -0.007368      0.010311     -0.001106
      1.58079     10.65049      8.19847         0.004228      0.000460     -0.007335
      8.37105      1.23438      3.31044        -0.010379      0.003816      0.009079
      8.45721      9.23225     13.07751        -0.004234     -0.002122      0.006642
      8.41550      6.65029      3.29082         0.002701      0.000700     -0.007915
     10.63558      0.14730     13.13715         0.007766     -0.002802      0.001044
      1.53910      2.76591     12.99180        -0.008217     -0.000182      0.007658
     11.76137      1.32240      1.92732         0.000754     -0.000619      0.006638
     -1.87986      9.29474     11.69150        -0.001179     -0.000320      0.007620
      0.03185      5.43992     11.88285        -0.003664      0.000490     -0.000787
     -1.81512      6.91178      7.96950        -0.004362      0.003917      0.007698
      1.84279      6.65558      7.97713         0.009638      0.003710     -0.003759
      6.83347      1.56113      6.85722         0.004817      0.006145      0.000015
      4.92648     10.85421     13.16200         0.003408      0.001709      0.007612
      6.80027      9.47781      2.12572         0.003982     -0.002388     -0.001563
     -4.77063     10.57212     12.73716        -0.001419     -0.004319     -0.003622
      8.82331      2.63962      2.98748         0.001339     -0.004588     -0.001006
      4.99721      5.31435      6.46976         0.004820      0.000762      0.004090
      4.94647      2.97478      3.38038         0.001594     -0.003797      0.010376
      2.04002      8.95993     11.16288        -0.010882     -0.005786      0.000093
      0.09064     10.37009      7.84202         0.007045      0.004122      0.008419
      8.72696      5.03540      6.75823        -0.003201     -0.004764     -0.010522
      0.12978      2.42030     12.52698        -0.005635     -0.003851      0.002396
      2.03883      1.07418      1.48457        -0.001907     -0.000287     -0.007419
      6.92812      6.44788      2.79780        -0.000133      0.001634      0.004193
     11.34644      3.75984      2.36854         0.001130     -0.005505     -0.002584
     -2.27314     11.74830     12.05472         0.001566      0.002480      0.001996
     -2.07287      4.14744     12.23097         0.001424     -0.004839      0.007968
     11.14298      4.19747      7.55362         0.000223      0.003993      0.000873
      4.32146      7.69967      6.96705        -0.002393     -0.003687      0.002361
      4.84186      0.25120      7.50862        -0.006641      0.003501      0.006399
      4.31956      8.17114     12.32276        -0.004113     -0.000262     -0.001044
      4.81236      8.00703      2.51962        -0.000522      0.002845      0.002456
      4.25042      0.33055      2.45812         0.001221      0.004735      0.000592
     -4.23870      7.74541      7.17057         0.005147     -0.008717      0.002617
      2.12255      3.86306     12.05116         0.003466     -0.004695     -0.004975
      2.67439      3.78239      2.22386        -0.002905     -0.004601      0.001163
      2.70093     11.57281     12.23119         0.000339     -0.011363      0.003249
      9.01556      7.78502      2.47677        -0.005210     -0.000281     -0.004110
      2.07940     11.68079      7.16003        -0.008591     -0.000636      0.004677
      2.55673      4.26096      7.62324         0.000699      0.001327      0.005595
     -4.37877      8.11904     12.36928         0.001144      0.004492      0.003129
      9.25413      0.18686      2.66099         0.001558      0.001332      0.004718
     -0.05389      2.83315      2.07192         0.004715     -0.001702      0.000328
      0.02843     10.89588     11.78171         0.012179      0.002759      0.008730
     -2.16164      6.55782     11.74153         0.001664     -0.000830     -0.000892
      0.14158      4.86128      7.67987        -0.008358     -0.003826     -0.003314
      2.37550      9.39770      7.99010         0.000225     -0.001512      0.001311
      4.56257      2.56050      6.72681        -0.003267     -0.004837     -0.002947
      7.02834      9.08764     12.57877        -0.002500     -0.001164     -0.000266
      4.47753     10.31599      1.82429        -0.003286     -0.002580     -0.006467
      2.45480      1.57931     12.83050         0.002835      0.003791      0.007260
      9.14576      5.37870      2.94793         0.000294     -0.004394      0.001133
      6.73539      7.05334      6.97953         0.005582     -0.002540      0.003118
      6.93575      0.99714      2.90509        -0.005730      0.000413      0.001485
     -2.36879      9.46564      7.74200        -0.005629     -0.005916      0.007941
      2.44502      6.44446     11.74575         0.006179     -0.002641      0.001440
      4.45798      5.49835      3.02707        -0.007998     -0.000111      0.004094
     11.23415      1.45998     12.64963        -0.000887      0.003719      0.001446
     -4.30226     10.47145      2.04215        -0.000273     -0.000976      0.000248
      9.28432      2.47665      6.98321        -0.001658      0.001762      0.000296
     -1.59600      2.95022      0.11070        -0.002372     -0.008183     -0.005707
     -1.53588     10.96458      9.84089        -0.001838      0.000898     -0.004997
     -1.45385      4.92129      9.94537        -0.000802     -0.002983      0.000532
      3.80707      7.59163      9.78553         0.003883      0.006731     -0.009243
      5.24131      0.73459      5.09830        -0.001570      0.002269     -0.007435
      5.41128      8.62659      0.20999         0.000659     -0.007411     -0.008033
     -3.11408     11.57890      0.12979        -0.004202     -0.009787      0.009441
     10.37688      3.83668      5.05086        -0.001200     -0.002734      0.000813
      5.44408      7.18501      4.86575         0.001358     -0.004251      0.000630
     -3.47341      8.10266      9.67420         0.001725      0.002642      0.001484
      1.51312      4.90258      9.74922         0.005807      0.000833     -0.003900
      3.05946      4.13075      4.81628        -0.008550      0.008426      0.000481
     10.07622      0.31755     14.55710         0.003729      0.003751     -0.008468
      8.52419      8.98721     14.58290         0.001888      0.007052      0.002726
      8.48287      0.99770      4.85747         0.002144      0.004985      0.000417
      1.68732     11.24392      9.58149        -0.004119     -0.006416     -0.006273
      1.53421      3.30758     14.40341        -0.002181      0.001523      0.005095
      8.39462      6.98885      4.75383        -0.005000      0.003221     -0.002328
 -----------------------------------------------------------------------------------
    total drift:                               -0.271651      0.184361      0.352943


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97237282 eV

  energy  without entropy=    -1008.97237282  energy(sigma->0) =    -1008.97237282
 
 d Force = 0.7139705E-04[-0.729E-04, 0.216E-03]  d Energy = 0.6347676E-05 0.650E-04
 d Force = 0.2356735E+00[ 0.235E+00, 0.236E+00]  d Ewald  = 0.1553222E+00 0.804E-01


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


    POTLOK:  cpu time      2.3033: real time      2.3087


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


 stress matrix after NEB project (eV)
      0.20955      0.00529     -0.01012
      0.00294      0.15111     -0.02806
     -0.01001     -0.02577      0.18965
  FORCES: max atom, RMS     0.053152    0.010184
  FORCE total and by dimension    0.106323    0.045353
  Stress total and by dimension    0.323118    0.209553


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


    WAVPRE:  cpu time     12.5920: real time     12.7281
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45312.66 KBytes
  max/ min on nodes  :       1551.16        991.73

    ORTHCH:  cpu time      0.1662: real time      0.1666
    POTLOK:  cpu time      2.4140: real time      2.4197
    EDDIAG:  cpu time      0.5020: real time      0.5031
     LOOP+:  cpu time     51.1394: real time     51.3723


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    TRIAL :  cpu time      3.0440: real time      3.0512
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0520: real time      3.0592

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) :-0.3183458E-04  (-0.1295130E-03)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3361402 magnetization       0.0572028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.34300259
  Ewald energy   TEWEN  =     -3616.45905775
  -Hartree energ DENC   =    -65837.32852020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44035263
  PAW double counting   =     84562.78881402   -91996.96572375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.06811278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97240362 eV

  energy without entropy =    -1008.97240362  energy(sigma->0) =    -1008.97240362


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




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


    TRIAL :  cpu time      2.3832: real time      2.3888
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3846: real time      2.3903

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.3079927E-05  (-0.3080118E-05)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3361402 magnetization       0.0572028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.34300259
  Ewald energy   TEWEN  =     -3616.45905775
  -Hartree energ DENC   =    -65837.32852020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44035263
  PAW double counting   =     84562.78881402   -91996.96572375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.06811586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97240670 eV

  energy without entropy =    -1008.97240670  energy(sigma->0) =    -1008.97240670


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




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


    TRIAL :  cpu time      1.7756: real time      1.7798
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7767: real time      1.7813

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) :-0.3810710E-06  (-0.3810362E-06)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3361402 magnetization       0.0572028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.34300259
  Ewald energy   TEWEN  =     -3616.45905775
  -Hartree energ DENC   =    -65837.32852020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44035263
  PAW double counting   =     84562.78881402   -91996.96572375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.06811624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97240709 eV

  energy without entropy =    -1008.97240709  energy(sigma->0) =    -1008.97240709


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




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


    TRIAL :  cpu time      1.6190: real time      1.6228
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6241

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.1134176E-06  (-0.1143483E-06)
 number of electron     770.9999995 magnetization       1.0000000
 augmentation part      164.3361402 magnetization       0.0572028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.34300259
  Ewald energy   TEWEN  =     -3616.45905775
  -Hartree energ DENC   =    -65837.32852020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44035263
  PAW double counting   =     84562.78881402   -91996.96572375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.06811636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97240720 eV

  energy without entropy =    -1008.97240720  energy(sigma->0) =    -1008.97240720


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5809: real time      1.5846
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1734: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      1.7559: real time      1.7602

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.7089693E-07  (-0.6932776E-07)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3388128 magnetization       0.0572117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.34300259
  Ewald energy   TEWEN  =     -3616.45905775
  -Hartree energ DENC   =    -65837.32852020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44035263
  PAW double counting   =     84562.78881402   -91996.96572375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.06811643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97240727 eV

  energy without entropy =    -1008.97240727  energy(sigma->0) =    -1008.97240727


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4854: real time      0.4865
    SETDIJ:  cpu time      1.7543: real time      1.7585
    TRIAL :  cpu time      1.9054: real time      1.9102
    CORREC:  cpu time      3.2426: real time      3.2506
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.5487: real time      7.5673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4000119E-04  (-0.1862816E-05)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3391332 magnetization       0.0572134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.34300259
  Ewald energy   TEWEN  =     -3616.45905775
  -Hartree energ DENC   =    -65836.15415504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36188816
  PAW double counting   =     84565.53639880   -91999.88908681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.98819883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97236727 eV

  energy without entropy =    -1008.97236727  energy(sigma->0) =    -1008.97236727


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5394: real time      0.5407
    SETDIJ:  cpu time      1.8384: real time      1.8427
    TRIAL :  cpu time      1.8685: real time      1.8732
    CORREC:  cpu time      2.7804: real time      2.7869
    EDDIAG:  cpu time      0.5411: real time      0.5424
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.7265: real time      7.7456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1630571E-05  ( 0.1003812E-05)
 number of electron     770.9999994 magnetization       1.0000000
 augmentation part      164.3391231 magnetization       0.0571867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.34300259
  Ewald energy   TEWEN  =     -3616.45905775
  -Hartree energ DENC   =    -65836.24466970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36627094
  PAW double counting   =     84565.53869889   -91999.91752117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.87593431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97236890 eV

  energy without entropy =    -1008.97236890  energy(sigma->0) =    -1008.97236890


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


  average scaling for gradient   0.9071


 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 -86.1266       2 -53.9199       3 -54.1871       4 -54.2188       5 -53.7711
       6 -51.7214       7 -51.9322       8 -52.4386       9 -51.6623      10-106.0008
      11-105.8991      12-105.5089      13-105.8882      14-105.4020      15-106.0244
      16-104.7440      17-106.0132      18-105.3446      19-105.6671      20-105.8159
      21-105.3330      22-104.7912      23-105.6307      24 -84.8972      25 -85.5226
      26 -85.1862      27 -86.0279      28 -85.4173      29 -85.2346      30 -85.0279
      31 -85.2608      32 -86.1290      33 -85.5054      34 -84.9013      35 -85.2005
      36 -85.0680      37 -85.4148      38-125.2986      39-125.5225      40-126.2094
      41-123.5367      42-125.4840      43-126.8075      44-125.2916      45-125.5735
      46-125.2993      47-125.4948      48-125.3900      49-123.9451      50-124.3081
      51-126.8646      52-123.4776      53-125.5616      54-125.2529      55-126.2202
      56-125.0543      57-125.5779      58-125.3402      59-123.4228      60-125.4855
      61-126.7360      62-124.1527      63-126.2355      64-125.3405      65-123.4546
      66-126.2702      67-123.8140      68-125.4180      69-125.3597      70-126.7832
      71-125.3940      72-125.0516      73-125.6013      74-125.0499      75-125.5778
      76-125.3122      77-125.0526      78-126.0727      79-125.8730      80-125.0804
      81-125.6636      82-125.6537      83-125.3077      84-125.0638      85-125.5174
      86-125.0986      87-125.2981      88-125.0748      89-125.2924      90-125.2781
      91-125.0706      92-125.2941      93-126.6216      94-125.1589      95-124.8797
      96-125.8891      97-125.4652      98-125.3257      99-123.6720     100-126.1894
     101-123.6798     102-126.3178     103-123.7578     104-125.3491     105-125.3033
     106-126.5987     107-125.9618     108-125.4162     109-125.1616
 
 
 
 E-fermi :   1.7372     XC(G=0):  -6.5002     alpha+bet : -5.9184

 Fermi energy:         1.7372220339

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1657      1.00000
      2    -140.1331      1.00000
      3    -139.8663      1.00000
      4    -139.7158      1.00000
      5    -138.3750      1.00000
      6    -137.8673      1.00000
      7    -137.6551      1.00000
      8    -137.5983      1.00000
      9    -113.5208      1.00000
     10    -106.8492      1.00000
     11    -106.8399      1.00000
     12    -106.8249      1.00000
     13    -106.7222      1.00000
     14    -106.7126      1.00000
     15    -106.6400      1.00000
     16    -106.4907      1.00000
     17    -106.4548      1.00000
     18    -106.3328      1.00000
     19    -106.2247      1.00000
     20    -106.1686      1.00000
     21    -106.1558      1.00000
     22    -105.6146      1.00000
     23    -105.5670      1.00000
     24     -94.4182      1.00000
     25     -94.3979      1.00000
     26     -94.3829      1.00000
     27     -94.3692      1.00000
     28     -94.3353      1.00000
     29     -94.3014      1.00000
     30     -94.1079      1.00000
     31     -94.0963      1.00000
     32     -94.0506      1.00000
     33     -93.9542      1.00000
     34     -93.9437      1.00000
     35     -93.8990      1.00000
     36     -92.6149      1.00000
     37     -92.5904      1.00000
     38     -92.5677      1.00000
     39     -92.1170      1.00000
     40     -92.0708      1.00000
     41     -92.0587      1.00000
     42     -91.9159      1.00000
     43     -91.8558      1.00000
     44     -91.8533      1.00000
     45     -91.8429      1.00000
     46     -91.7950      1.00000
     47     -91.7847      1.00000
     48     -69.4900      1.00000
     49     -69.4293      1.00000
     50     -69.3599      1.00000
     51     -66.5896      1.00000
     52     -66.5871      1.00000
     53     -66.5766      1.00000
     54     -66.5692      1.00000
     55     -66.5679      1.00000
     56     -66.5635      1.00000
     57     -66.5519      1.00000
     58     -66.5481      1.00000
     59     -66.5463      1.00000
     60     -66.4624      1.00000
     61     -66.4562      1.00000
     62     -66.4562      1.00000
     63     -66.4438      1.00000
     64     -66.4355      1.00000
     65     -66.4237      1.00000
     66     -66.3952      1.00000
     67     -66.3681      1.00000
     68     -66.3423      1.00000
     69     -66.2454      1.00000
     70     -66.2222      1.00000
     71     -66.2080      1.00000
     72     -66.1959      1.00000
     73     -66.1898      1.00000
     74     -66.1461      1.00000
     75     -66.0878      1.00000
     76     -66.0683      1.00000
     77     -66.0284      1.00000
     78     -65.9810      1.00000
     79     -65.9638      1.00000
     80     -65.9253      1.00000
     81     -65.9165      1.00000
     82     -65.9119      1.00000
     83     -65.9027      1.00000
     84     -65.8904      1.00000
     85     -65.8631      1.00000
     86     -65.8512      1.00000
     87     -65.3853      1.00000
     88     -65.3420      1.00000
     89     -65.3358      1.00000
     90     -65.3014      1.00000
     91     -65.2960      1.00000
     92     -65.2539      1.00000
     93     -25.6574      1.00000
     94     -25.3378      1.00000
     95     -24.9592      1.00000
     96     -24.9528      1.00000
     97     -24.9282      1.00000
     98     -24.8662      1.00000
     99     -24.6695      1.00000
    100     -24.6400      1.00000
    101     -24.5229      1.00000
    102     -24.4957      1.00000
    103     -24.3346      1.00000
    104     -24.3017      1.00000
    105     -24.1829      1.00000
    106     -24.1595      1.00000
    107     -23.8953      1.00000
    108     -23.3351      1.00000
    109     -23.2874      1.00000
    110     -23.1584      1.00000
    111     -23.1171      1.00000
    112     -22.9404      1.00000
    113     -22.8672      1.00000
    114     -22.8315      1.00000
    115     -22.7149      1.00000
    116     -22.6046      1.00000
    117     -22.5724      1.00000
    118     -22.5442      1.00000
    119     -22.4774      1.00000
    120     -22.4350      1.00000
    121     -22.3756      1.00000
    122     -22.3313      1.00000
    123     -22.2881      1.00000
    124     -22.2459      1.00000
    125     -22.2374      1.00000
    126     -22.2262      1.00000
    127     -22.1943      1.00000
    128     -22.1677      1.00000
    129     -22.1362      1.00000
    130     -22.1085      1.00000
    131     -22.0149      1.00000
    132     -21.9900      1.00000
    133     -21.9720      1.00000
    134     -21.9669      1.00000
    135     -21.9589      1.00000
    136     -21.9566      1.00000
    137     -21.9421      1.00000
    138     -21.9355      1.00000
    139     -21.9070      1.00000
    140     -21.9023      1.00000
    141     -21.8728      1.00000
    142     -21.8570      1.00000
    143     -21.8385      1.00000
    144     -21.7988      1.00000
    145     -21.7951      1.00000
    146     -21.7663      1.00000
    147     -21.7418      1.00000
    148     -21.7377      1.00000
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    520       9.4699      0.00000
 Fermi energy:         1.7372220339

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1657      1.00000
      2    -140.1331      1.00000
      3    -139.8662      1.00000
      4    -139.7159      1.00000
      5    -138.3749      1.00000
      6    -137.8673      1.00000
      7    -137.6552      1.00000
      8    -137.5983      1.00000
      9    -113.3802      1.00000
     10    -106.8492      1.00000
     11    -106.8395      1.00000
     12    -106.8249      1.00000
     13    -106.7221      1.00000
     14    -106.7126      1.00000
     15    -106.6399      1.00000
     16    -106.4907      1.00000
     17    -106.4548      1.00000
     18    -106.3327      1.00000
     19    -106.2247      1.00000
     20    -106.1686      1.00000
     21    -106.1558      1.00000
     22    -105.6146      1.00000
     23    -105.5669      1.00000
     24     -94.4182      1.00000
     25     -94.3979      1.00000
     26     -94.3828      1.00000
     27     -94.3692      1.00000
     28     -94.3353      1.00000
     29     -94.3014      1.00000
     30     -94.1079      1.00000
     31     -94.0965      1.00000
     32     -94.0506      1.00000
     33     -93.9541      1.00000
     34     -93.9436      1.00000
     35     -93.8990      1.00000
     36     -92.6145      1.00000
     37     -92.5904      1.00000
     38     -92.5675      1.00000
     39     -92.1170      1.00000
     40     -92.0708      1.00000
     41     -92.0587      1.00000
     42     -91.9159      1.00000
     43     -91.8558      1.00000
     44     -91.8533      1.00000
     45     -91.8430      1.00000
     46     -91.7951      1.00000
     47     -91.7847      1.00000
     48     -69.3143      1.00000
     49     -69.2806      1.00000
     50     -69.2284      1.00000
     51     -66.5896      1.00000
     52     -66.5866      1.00000
     53     -66.5766      1.00000
     54     -66.5688      1.00000
     55     -66.5679      1.00000
     56     -66.5635      1.00000
     57     -66.5519      1.00000
     58     -66.5472      1.00000
     59     -66.5463      1.00000
     60     -66.4624      1.00000
     61     -66.4562      1.00000
     62     -66.4562      1.00000
     63     -66.4438      1.00000
     64     -66.4355      1.00000
     65     -66.4237      1.00000
     66     -66.3951      1.00000
     67     -66.3680      1.00000
     68     -66.3422      1.00000
     69     -66.2454      1.00000
     70     -66.2222      1.00000
     71     -66.2080      1.00000
     72     -66.1959      1.00000
     73     -66.1898      1.00000
     74     -66.1460      1.00000
     75     -66.0877      1.00000
     76     -66.0683      1.00000
     77     -66.0284      1.00000
     78     -65.9810      1.00000
     79     -65.9638      1.00000
     80     -65.9253      1.00000
     81     -65.9165      1.00000
     82     -65.9119      1.00000
     83     -65.9027      1.00000
     84     -65.8904      1.00000
     85     -65.8631      1.00000
     86     -65.8512      1.00000
     87     -65.3853      1.00000
     88     -65.3420      1.00000
     89     -65.3358      1.00000
     90     -65.3014      1.00000
     91     -65.2960      1.00000
     92     -65.2539      1.00000
     93     -25.6571      1.00000
     94     -25.3375      1.00000
     95     -24.9588      1.00000
     96     -24.9521      1.00000
     97     -24.9279      1.00000
     98     -24.8661      1.00000
     99     -24.6673      1.00000
    100     -24.6383      1.00000
    101     -24.5217      1.00000
    102     -24.4938      1.00000
    103     -24.3345      1.00000
    104     -24.3017      1.00000
    105     -24.1828      1.00000
    106     -24.1595      1.00000
    107     -23.8952      1.00000
    108     -23.3345      1.00000
    109     -23.2873      1.00000
    110     -23.1562      1.00000
    111     -23.1161      1.00000
    112     -22.9395      1.00000
    113     -22.8671      1.00000
    114     -22.8312      1.00000
    115     -22.7139      1.00000
    116     -22.6028      1.00000
    117     -22.5707      1.00000
    118     -22.5434      1.00000
    119     -22.4752      1.00000
    120     -22.4329      1.00000
    121     -22.3754      1.00000
    122     -22.3313      1.00000
    123     -22.2752      1.00000
    124     -22.2442      1.00000
    125     -22.2358      1.00000
    126     -22.2256      1.00000
    127     -22.1942      1.00000
    128     -22.1676      1.00000
    129     -22.1360      1.00000
    130     -22.1017      1.00000
    131     -22.0138      1.00000
    132     -21.9894      1.00000
    133     -21.9714      1.00000
    134     -21.9657      1.00000
    135     -21.9587      1.00000
    136     -21.9520      1.00000
    137     -21.9414      1.00000
    138     -21.9353      1.00000
    139     -21.9049      1.00000
    140     -21.9019      1.00000
    141     -21.8726      1.00000
    142     -21.8565      1.00000
    143     -21.8384      1.00000
    144     -21.7986      1.00000
    145     -21.7934      1.00000
    146     -21.7636      1.00000
    147     -21.7417      1.00000
    148     -21.7377      1.00000
    149     -21.7131      1.00000
    150     -21.6859      1.00000
    151     -21.6653      1.00000
    152     -21.6368      1.00000
    153     -21.2646      1.00000
    154     -20.7368      1.00000
    155     -20.6399      1.00000
    156     -20.5373      1.00000
    157     -20.4266      1.00000
    158     -20.3769      1.00000
    159     -20.0345      1.00000
    160     -19.9669      1.00000
    161     -19.7995      1.00000
    162     -19.7443      1.00000
    163     -19.6950      1.00000
    164     -19.5285      1.00000
    165     -14.0807      1.00000
    166     -13.2738      1.00000
    167     -13.2259      1.00000
    168     -13.1318      1.00000
    169     -12.9943      1.00000
    170     -12.5806      1.00000
    171     -12.1700      1.00000
    172     -12.1137      1.00000
    173     -12.0654      1.00000
    174     -12.0094      1.00000
    175     -11.7938      1.00000
    176     -11.7882      1.00000
    177     -11.7515      1.00000
    178     -11.4990      1.00000
    179     -11.3846      1.00000
    180     -10.8025      1.00000
    181     -10.7890      1.00000
    182     -10.7697      1.00000
    183     -10.6851      1.00000
    184     -10.4585      1.00000
    185     -10.2840      1.00000
    186     -10.2371      1.00000
    187     -10.1928      1.00000
    188     -10.1344      1.00000
    189     -10.0140      1.00000
    190      -9.9807      1.00000
    191      -9.9300      1.00000
    192      -9.8548      1.00000
    193      -9.7569      1.00000
    194      -9.7318      1.00000
    195      -9.6949      1.00000
    196      -9.5472      1.00000
    197      -9.5182      1.00000
    198      -9.4968      1.00000
    199      -9.3924      1.00000
    200      -9.3389      1.00000
    201      -9.2932      1.00000
    202      -9.2446      1.00000
    203      -9.1484      1.00000
    204      -9.1345      1.00000
    205      -9.0718      1.00000
    206      -9.0187      1.00000
    207      -8.9830      1.00000
    208      -8.9086      1.00000
    209      -8.8921      1.00000
    210      -8.8651      1.00000
    211      -8.8388      1.00000
    212      -8.8281      1.00000
    213      -8.8047      1.00000
    214      -8.7730      1.00000
    215      -8.7120      1.00000
    216      -8.6394      1.00000
    217      -8.5703      1.00000
    218      -8.5300      1.00000
    219      -8.4952      1.00000
    220      -8.4454      1.00000
    221      -8.4246      1.00000
    222      -8.4020      1.00000
    223      -8.2719      1.00000
    224      -8.2184      1.00000
    225      -7.9537      1.00000
    226      -7.9317      1.00000
    227      -7.6096      1.00000
    228      -7.5928      1.00000
    229      -7.3965      1.00000
    230      -7.3675      1.00000
    231      -7.3480      1.00000
    232      -7.3094      1.00000
    233      -7.1564      1.00000
    234      -7.1286      1.00000
    235      -7.0835      1.00000
    236      -7.0303      1.00000
    237      -6.9961      1.00000
    238      -6.9465      1.00000
    239      -6.8316      1.00000
    240      -6.7927      1.00000
    241      -6.7331      1.00000
    242      -6.7005      1.00000
    243      -6.6391      1.00000
    244      -6.6299      1.00000
    245      -6.6058      1.00000
    246      -6.5584      1.00000
    247      -6.5436      1.00000
    248      -6.5144      1.00000
    249      -6.5124      1.00000
    250      -6.4773      1.00000
    251      -6.4736      1.00000
    252      -6.4455      1.00000
    253      -6.4058      1.00000
    254      -6.3834      1.00000
    255      -6.3669      1.00000
    256      -6.3598      1.00000
    257      -6.3401      1.00000
    258      -6.3001      1.00000
    259      -6.2825      1.00000
    260      -6.2619      1.00000
    261      -6.2379      1.00000
    262      -6.1517      1.00000
    263      -6.1224      1.00000
    264      -6.0856      1.00000
    265      -6.0775      1.00000
    266      -5.9535      1.00000
    267      -5.9242      1.00000
    268      -5.8719      1.00000
    269      -5.8512      1.00000
    270      -5.8396      1.00000
    271      -5.8300      1.00000
    272      -5.8098      1.00000
    273      -5.7933      1.00000
    274      -5.7750      1.00000
    275      -5.7350      1.00000
    276      -5.7042      1.00000
    277      -5.6811      1.00000
    278      -5.5673      1.00000
    279      -5.5034      1.00000
    280      -5.4824      1.00000
    281      -5.4556      1.00000
    282      -5.4323      1.00000
    283      -5.4300      1.00000
    284      -5.3937      1.00000
    285      -5.3772      1.00000
    286      -5.3470      1.00000
    287      -5.3423      1.00000
    288      -5.3311      1.00000
    289      -5.3135      1.00000
    290      -5.2888      1.00000
    291      -5.2666      1.00000
    292      -5.2417      1.00000
    293      -5.2312      1.00000
    294      -5.1860      1.00000
    295      -5.1532      1.00000
    296      -5.1465      1.00000
    297      -5.1221      1.00000
    298      -5.1135      1.00000
    299      -5.1020      1.00000
    300      -5.0937      1.00000
    301      -5.0860      1.00000
    302      -5.0720      1.00000
    303      -5.0515      1.00000
    304      -5.0274      1.00000
    305      -5.0149      1.00000
    306      -4.9907      1.00000
    307      -4.9557      1.00000
    308      -4.9389      1.00000
    309      -4.9187      1.00000
    310      -4.8556      1.00000
    311      -4.8452      1.00000
    312      -4.7785      1.00000
    313      -4.7625      1.00000
    314      -4.6909      1.00000
    315      -4.6364      1.00000
    316      -4.6344      1.00000
    317      -4.6148      1.00000
    318      -4.5731      1.00000
    319      -4.5158      1.00000
    320      -4.4884      1.00000
    321      -4.4818      1.00000
    322      -4.4477      1.00000
    323      -4.3787      1.00000
    324      -4.3447      1.00000
    325      -4.3341      1.00000
    326      -4.2913      1.00000
    327      -4.2771      1.00000
    328      -4.2602      1.00000
    329      -4.2110      1.00000
    330      -4.1944      1.00000
    331      -4.1643      1.00000
    332      -4.1509      1.00000
    333      -4.1128      1.00000
    334      -4.0906      1.00000
    335      -4.0698      1.00000
    336      -4.0359      1.00000
    337      -4.0286      1.00000
    338      -4.0187      1.00000
    339      -4.0116      1.00000
    340      -3.9857      1.00000
    341      -3.9749      1.00000
    342      -3.9294      1.00000
    343      -3.9156      1.00000
    344      -3.8931      1.00000
    345      -3.8665      1.00000
    346      -3.8506      1.00000
    347      -3.8306      1.00000
    348      -3.8216      1.00000
    349      -3.7957      1.00000
    350      -3.7917      1.00000
    351      -3.7728      1.00000
    352      -3.7308      1.00000
    353      -3.6890      1.00000
    354      -3.6438      1.00000
    355      -3.6097      1.00000
    356      -3.5945      1.00000
    357      -3.5508      1.00000
    358      -3.5273      1.00000
    359      -3.5006      1.00000
    360      -3.4893      1.00000
    361      -3.4404      1.00000
    362      -3.4305      1.00000
    363      -3.3864      1.00000
    364      -3.3593      1.00000
    365      -3.3389      1.00000
    366      -3.3175      1.00000
    367      -3.2967      1.00000
    368      -3.2450      1.00000
    369      -3.2254      1.00000
    370      -3.1743      1.00000
    371      -3.0251      1.00000
    372      -2.9169      1.00000
    373      -2.8669      1.00000
    374      -2.7592      1.00000
    375      -2.6473      1.00000
    376      -2.6051      1.00000
    377      -2.5913      1.00000
    378      -2.5093      1.00000
    379      -2.1947      1.00000
    380      -2.1122      1.00000
    381       0.0997      1.00000
    382       0.1468      1.00000
    383       0.1595      1.00000
    384       0.2218      1.00000
    385       0.4204      1.00000
    386       2.5665      0.00000
    387       3.4483      0.00000
    388       4.0778      0.00000
    389       4.1642      0.00000
    390       4.5690      0.00000
    391       4.6641      0.00000
    392       4.7275      0.00000
    393       4.7761      0.00000
    394       4.9050      0.00000
    395       5.1168      0.00000
    396       5.1919      0.00000
    397       5.2789      0.00000
    398       5.3029      0.00000
    399       5.3680      0.00000
    400       5.3953      0.00000
    401       5.5008      0.00000
    402       5.5069      0.00000
    403       5.5894      0.00000
    404       5.6040      0.00000
    405       5.6548      0.00000
    406       5.7459      0.00000
    407       5.9406      0.00000
    408       6.0358      0.00000
    409       6.0975      0.00000
    410       6.1555      0.00000
    411       6.1953      0.00000
    412       6.2601      0.00000
    413       6.2947      0.00000
    414       6.3146      0.00000
    415       6.3732      0.00000
    416       6.4205      0.00000
    417       6.4966      0.00000
    418       6.5044      0.00000
    419       6.5357      0.00000
    420       6.5731      0.00000
    421       6.6063      0.00000
    422       6.6444      0.00000
    423       6.6903      0.00000
    424       6.7385      0.00000
    425       6.7620      0.00000
    426       6.8091      0.00000
    427       6.8139      0.00000
    428       6.8366      0.00000
    429       6.8651      0.00000
    430       6.8955      0.00000
    431       6.9150      0.00000
    432       6.9226      0.00000
    433       6.9437      0.00000
    434       6.9543      0.00000
    435       6.9989      0.00000
    436       7.0141      0.00000
    437       7.0452      0.00000
    438       7.0641      0.00000
    439       7.1001      0.00000
    440       7.1248      0.00000
    441       7.1420      0.00000
    442       7.1859      0.00000
    443       7.1953      0.00000
    444       7.2257      0.00000
    445       7.2733      0.00000
    446       7.3131      0.00000
    447       7.3187      0.00000
    448       7.3408      0.00000
    449       7.3670      0.00000
    450       7.4180      0.00000
    451       7.4383      0.00000
    452       7.4554      0.00000
    453       7.4930      0.00000
    454       7.5180      0.00000
    455       7.5433      0.00000
    456       7.5718      0.00000
    457       7.5992      0.00000
    458       7.6404      0.00000
    459       7.6464      0.00000
    460       7.6620      0.00000
    461       7.6895      0.00000
    462       7.7354      0.00000
    463       7.7596      0.00000
    464       7.7676      0.00000
    465       7.7998      0.00000
    466       7.8201      0.00000
    467       7.8514      0.00000
    468       7.8648      0.00000
    469       7.8811      0.00000
    470       7.9515      0.00000
    471       7.9599      0.00000
    472       7.9872      0.00000
    473       8.0368      0.00000
    474       8.0448      0.00000
    475       8.0865      0.00000
    476       8.1128      0.00000
    477       8.1196      0.00000
    478       8.1634      0.00000
    479       8.1776      0.00000
    480       8.2510      0.00000
    481       8.2674      0.00000
    482       8.2812      0.00000
    483       8.2818      0.00000
    484       8.3137      0.00000
    485       8.3644      0.00000
    486       8.3888      0.00000
    487       8.4479      0.00000
    488       8.4603      0.00000
    489       8.4822      0.00000
    490       8.5354      0.00000
    491       8.5883      0.00000
    492       8.6086      0.00000
    493       8.6181      0.00000
    494       8.6599      0.00000
    495       8.6984      0.00000
    496       8.7515      0.00000
    497       8.7607      0.00000
    498       8.7788      0.00000
    499       8.8000      0.00000
    500       8.8371      0.00000
    501       8.8473      0.00000
    502       8.8909      0.00000
    503       8.9165      0.00000
    504       8.9377      0.00000
    505       8.9506      0.00000
    506       8.9763      0.00000
    507       8.9965      0.00000
    508       9.0241      0.00000
    509       9.0693      0.00000
    510       9.1344      0.00000
    511       9.1747      0.00000
    512       9.2096      0.00000
    513       9.2447      0.00000
    514       9.2755      0.00000
    515       9.2970      0.00000
    516       9.3172      0.00000
    517       9.3258      0.00000
    518       9.4005      0.00000
    519       9.4135      0.00000
    520       9.4811      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.945  15.970 -16.250  -0.008   0.010   0.009  -0.008   0.009
 15.970   3.731  -6.564   0.009  -0.001  -0.005   0.010  -0.000
-16.250  -6.564  15.480  -0.012   0.002   0.006  -0.004   0.002
 -0.008   0.009  -0.012 -72.919  -0.003   0.004 -63.579  -0.002
  0.010  -0.001   0.002  -0.003 -72.972  -0.009  -0.002 -63.626
  0.009  -0.005   0.006   0.004  -0.009 -72.929   0.003  -0.008
 -0.008   0.010  -0.004 -63.579  -0.002   0.003 -55.490  -0.002
  0.009  -0.000   0.002  -0.002 -63.626  -0.008  -0.002 -55.531
  0.007  -0.005   0.005   0.003  -0.008 -63.589   0.002  -0.006
 -0.041  -0.017   0.055   8.758  -0.001   0.004   5.154  -0.001
 -0.000  -0.004   0.012  -0.001   8.743  -0.006  -0.001   5.153
  0.016   0.006  -0.008   0.004  -0.006   8.761   0.010  -0.005
  0.001  -0.003  -0.039   0.009   0.001  -0.013   0.004   0.001
 -0.003   0.000   0.002   0.005  -0.017   0.001   0.004  -0.015
 -0.032   0.002  -0.029   0.007   0.008  -0.004   0.003   0.007
 -0.010   0.003  -0.005   0.001   0.010   0.006   0.001   0.009
 -0.008  -0.002  -0.019   0.016   0.000   0.007   0.012   0.000
 -0.027  -0.008   0.076  -0.026  -0.001   0.024  -0.020  -0.001
  0.003   0.001  -0.002  -0.002   0.011  -0.001  -0.001   0.014
  0.011  -0.009   0.049  -0.021  -0.005   0.012  -0.018  -0.003
  0.009  -0.002   0.001  -0.001  -0.004  -0.003  -0.001  -0.005
 -0.008  -0.005   0.040  -0.023  -0.000   0.002  -0.022  -0.000
  0.037   0.032  -0.011   0.038   0.002  -0.038   0.038   0.002
 -0.003  -0.002   0.000  -0.001  -0.013   0.002  -0.002  -0.011
  0.002   0.022  -0.012   0.034   0.001  -0.018   0.034  -0.000
 -0.009   0.001  -0.001   0.002   0.001  -0.001   0.002  -0.000
  0.018   0.018  -0.008   0.034  -0.000  -0.005   0.033  -0.000
  0.001   0.000  -0.003  -0.005  -0.000  -0.005  -0.003  -0.000
 -0.000   0.000   0.002   0.000  -0.005  -0.001   0.000  -0.002
 -0.008  -0.001   0.022  -0.002  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.005   0.001  -0.014  -0.002  -0.000  -0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000  -0.003  -0.000   0.000  -0.002
  0.009   0.001  -0.027  -0.002  -0.000   0.000  -0.004  -0.000
 -0.003  -0.002   0.001   0.017   0.001   0.015   0.016   0.001
 -0.000   0.001  -0.000  -0.001   0.014   0.003  -0.000   0.014
  0.010   0.011   0.000  -0.008  -0.001   0.017  -0.003  -0.001
 -0.001   0.000   0.000  -0.003   0.029  -0.000  -0.003   0.027
 -0.007  -0.008   0.001   0.017   0.005   0.007   0.013   0.004
 -0.001  -0.000   0.000  -0.001   0.011   0.004  -0.001   0.011
 -0.009  -0.012  -0.002   0.037   0.002  -0.017   0.027   0.002
 pseudopotential strength for first ion, spin component:           2
-79.913  15.930 -16.246   0.012   0.011  -0.004   0.012   0.009
 15.930   3.753  -6.500  -0.002  -0.001   0.003  -0.003  -0.000
-16.246  -6.500  15.865   0.039   0.004  -0.022   0.023   0.004
  0.012  -0.002   0.039 -72.830  -0.002   0.016 -63.499  -0.001
  0.011  -0.001   0.004  -0.002 -72.849  -0.004  -0.001 -63.532
 -0.004   0.003  -0.022   0.016  -0.004 -72.826   0.004  -0.004
  0.012  -0.003   0.023 -63.499  -0.001   0.004 -55.415  -0.001
  0.009  -0.000   0.004  -0.001 -63.532  -0.004  -0.001 -55.455
 -0.005   0.004  -0.011   0.004  -0.004 -63.506  -0.004  -0.003
  0.021   0.003  -0.049   8.694  -0.008   0.101   5.089  -0.008
  0.002  -0.003   0.008  -0.008   8.850   0.003  -0.008   5.263
 -0.019  -0.006   0.040   0.101   0.003   8.801   0.111   0.004
  0.010  -0.052   0.060  -0.013  -0.001  -0.004  -0.010  -0.001
 -0.002   0.004  -0.005   0.007  -0.020  -0.001   0.006  -0.021
 -0.017  -0.032   0.039  -0.007   0.006   0.005  -0.005   0.006
 -0.004  -0.002   0.004  -0.001   0.010   0.007  -0.001   0.011
 -0.002  -0.028   0.033   0.005  -0.000   0.014   0.007  -0.000
 -0.087   0.027   0.118   0.012   0.001   0.001   0.010   0.001
  0.006  -0.002  -0.007  -0.006   0.007   0.001  -0.004   0.005
 -0.036   0.015   0.073   0.005  -0.002  -0.004   0.004  -0.002
  0.000   0.001   0.002   0.001  -0.000  -0.004   0.001   0.001
 -0.040   0.014   0.061   0.002   0.001  -0.005   0.002   0.000
  0.156   0.065  -0.032  -0.032  -0.002   0.032  -0.031  -0.002
 -0.011  -0.004   0.003   0.005   0.029  -0.002   0.004   0.031
  0.087   0.044  -0.023  -0.022  -0.001   0.014  -0.021  -0.002
  0.004   0.002  -0.002  -0.002  -0.022   0.002  -0.002  -0.023
  0.080   0.036  -0.019  -0.036  -0.001  -0.014  -0.036  -0.001
  0.001   0.000  -0.004  -0.011   0.000  -0.021  -0.008   0.000
  0.000  -0.000  -0.003  -0.004  -0.017   0.003  -0.003  -0.012
 -0.004  -0.002   0.001  -0.038  -0.000   0.017  -0.028  -0.000
  0.001  -0.000  -0.003  -0.003  -0.017   0.003  -0.002  -0.013
  0.003   0.002  -0.002   0.017  -0.000  -0.018   0.012  -0.001
  0.001  -0.000  -0.002  -0.002  -0.009   0.000  -0.001  -0.007
  0.004   0.003   0.004   0.051   0.002  -0.030   0.036   0.001
 -0.002  -0.002  -0.001   0.006  -0.001   0.008   0.012  -0.001
 -0.000  -0.001   0.000   0.011   0.005  -0.006   0.011   0.016
  0.010   0.000   0.005   0.079   0.004  -0.038   0.084   0.003
 -0.001  -0.002   0.000   0.008   0.018  -0.007   0.008   0.025
 -0.007  -0.002  -0.003  -0.038   0.000   0.034  -0.039   0.001
 -0.001  -0.001   0.000   0.004   0.005  -0.001   0.004   0.011
 -0.008   0.003  -0.007  -0.098  -0.005   0.062  -0.106  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   1.154  -0.001   0.113   0.032   0.019  -0.121  -0.034  -0.021   0.005   0.001  -0.001   0.239  -0.013   0.165   0.008
  0.005  -0.001   0.000  -0.003  -0.000   0.002   0.003   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.113  -0.003   2.674   0.017  -0.374  -0.735  -0.018   0.399   0.020   0.000  -0.010  -0.079   0.012  -0.072  -0.001
 -0.000   0.032  -0.000   0.017   2.032  -0.007  -0.018  -0.050   0.008   0.001   0.003  -0.000   0.005  -0.053   0.027   0.066
 -0.001   0.019   0.002  -0.374  -0.007   2.262   0.400   0.008  -0.295  -0.010  -0.000   0.009   0.073  -0.004   0.038   0.019
 -0.001  -0.121   0.003  -0.735  -0.018   0.400   0.803   0.019  -0.426  -0.021  -0.001   0.011   0.086  -0.013   0.079   0.001
  0.000  -0.034   0.000  -0.018  -0.050   0.008   0.019   0.073  -0.009  -0.001  -0.002   0.000  -0.006   0.058  -0.029  -0.072
  0.001  -0.021  -0.002   0.399   0.008  -0.295  -0.426  -0.009   0.335   0.011   0.000  -0.009  -0.079   0.004  -0.042  -0.021
 -0.001   0.005  -0.000   0.020   0.001  -0.010  -0.021  -0.001   0.011   0.001   0.000  -0.000  -0.003   0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000   0.003  -0.000  -0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.003   0.001   0.002
  0.000  -0.001   0.000  -0.010  -0.000   0.009   0.011   0.000  -0.009  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.239  -0.000  -0.079   0.005   0.073   0.086  -0.006  -0.079  -0.003   0.000   0.002   1.935   0.007  -0.049  -0.005
 -0.000  -0.013   0.000   0.012  -0.053  -0.004  -0.013   0.058   0.004   0.000  -0.003  -0.000   0.007   2.001   0.006   0.002
  0.000   0.165  -0.000  -0.072   0.027   0.038   0.079  -0.029  -0.042  -0.002   0.001   0.001  -0.049   0.006   1.963  -0.006
 -0.000   0.008   0.000  -0.001   0.066   0.019   0.001  -0.072  -0.021  -0.000   0.002   0.000  -0.005   0.002  -0.006   1.997
  0.000   0.135  -0.000  -0.037   0.009   0.060   0.040  -0.009  -0.065  -0.001   0.000   0.002  -0.043   0.004  -0.029  -0.006
  0.001  -0.020  -0.000   0.052   0.001  -0.036  -0.056  -0.001   0.039   0.001   0.000  -0.001  -0.010  -0.001   0.002   0.000
 -0.000  -0.000   0.000  -0.002  -0.004   0.001   0.002   0.005  -0.001  -0.000  -0.000   0.000  -0.001  -0.012  -0.001   0.000
  0.000  -0.010  -0.000   0.033   0.001  -0.020  -0.036  -0.001   0.022   0.001   0.000  -0.001   0.002  -0.001  -0.007   0.001
 -0.000   0.001  -0.000   0.001   0.003  -0.001  -0.001  -0.004   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.008
  0.000  -0.009  -0.000   0.029   0.000  -0.009  -0.032  -0.001   0.009   0.001   0.000  -0.000   0.004  -0.000   0.001   0.001
  0.000  -0.002  -0.000   0.007   0.000  -0.005  -0.008  -0.000   0.005   0.000   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   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.005   0.000  -0.003  -0.005  -0.000   0.003   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000  -0.001  -0.000   0.005   0.000  -0.001  -0.004  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.002   0.000   0.011   0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.007  -0.001  -0.001  -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.003   0.000   0.006
  0.001  -0.000  -0.000   0.022   0.000  -0.012  -0.018  -0.000   0.010   0.000   0.000  -0.000   0.000  -0.001   0.008   0.000
  0.000  -0.000  -0.000   0.002   0.005  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.002
 -0.001  -0.000   0.000  -0.012  -0.000   0.010   0.011   0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.000  -0.006  -0.002
 -0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000  -0.006
 -0.002   0.004   0.000  -0.034  -0.001   0.019   0.028   0.001  -0.016  -0.001  -0.000   0.000  -0.005   0.000   0.001  -0.001
 -0.000   0.000   0.000   0.001  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -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   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   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  -0.000  -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  -0.004  -0.000   0.002   0.002   0.000  -0.001  -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   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.648  -0.001   0.424   0.015  -0.206  -0.463  -0.016   0.225   0.013   0.000  -0.006  -0.217   0.016  -0.146  -0.016
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.000   0.001   0.000
  0.001   0.424  -0.001   0.245   0.011  -0.113  -0.274  -0.012   0.129   0.007   0.000  -0.003  -0.115   0.009  -0.093  -0.008
 -0.000   0.015   0.000   0.011   0.007  -0.005  -0.012  -0.004   0.006   0.000   0.000  -0.000  -0.008   0.054  -0.004  -0.025
 -0.000  -0.206   0.000  -0.113  -0.005   0.065   0.129   0.006  -0.071  -0.003  -0.000   0.002   0.101  -0.004   0.046   0.005
 -0.001  -0.463   0.001  -0.274  -0.012   0.129   0.305   0.014  -0.148  -0.009  -0.000   0.004   0.125  -0.010   0.101   0.009
  0.000  -0.016   0.000  -0.012  -0.004   0.006   0.014  -0.000  -0.007  -0.000   0.000   0.000   0.009  -0.059   0.004   0.027
  0.000   0.225  -0.001   0.129   0.006  -0.071  -0.148  -0.007   0.078   0.004   0.000  -0.002  -0.110   0.005  -0.050  -0.006
  0.000   0.013  -0.000   0.007   0.000  -0.003  -0.009  -0.000   0.004   0.000   0.000  -0.000  -0.004   0.000  -0.003  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.001
 -0.000  -0.006   0.000  -0.003  -0.000   0.002   0.004   0.000  -0.002  -0.000  -0.000   0.000   0.004  -0.000   0.002   0.000
 -0.001  -0.217   0.002  -0.115  -0.008   0.101   0.125   0.009  -0.110  -0.004  -0.000   0.004   0.057  -0.004   0.042   0.004
  0.000   0.016  -0.000   0.009   0.054  -0.004  -0.010  -0.059   0.005   0.000   0.002  -0.000  -0.004  -0.004  -0.003  -0.000
 -0.000  -0.146   0.001  -0.093  -0.004   0.046   0.101   0.004  -0.050  -0.003  -0.000   0.002   0.042  -0.003   0.026   0.003
 -0.000  -0.016   0.000  -0.008  -0.025   0.005   0.009   0.027  -0.006  -0.000  -0.001   0.000   0.004  -0.000   0.003  -0.003
 -0.000  -0.115   0.001  -0.103  -0.004  -0.006   0.112   0.004   0.007  -0.004  -0.000  -0.000   0.035  -0.002   0.023   0.002
 -0.001   0.017  -0.000   0.010   0.000  -0.005  -0.010  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000  -0.003  -0.000
  0.000  -0.001   0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.008   0.001  -0.003
 -0.000   0.011  -0.000   0.007   0.000  -0.003  -0.007  -0.000   0.003   0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.001   0.004
 -0.000   0.008  -0.000   0.005   0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.005   0.000  -0.001  -0.001
  0.001   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.003  -0.000  -0.005
  0.001   0.005  -0.000   0.000   0.000  -0.001  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.004  -0.000  -0.007  -0.000
  0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.002
 -0.000  -0.004   0.000  -0.001  -0.000  -0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.002
 -0.001  -0.007   0.000  -0.001  -0.000   0.000   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.010  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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   0.001  -0.000   0.000
 -0.000  -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


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


    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.2664: real time      0.2671
    STRESS:  cpu time      2.9039: real time      2.9107
    FORCOR:  cpu time      0.4606: real time      0.4617
    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   963.34300   963.34300   963.34300
  Ewald    -952.57750  -745.20165 -1919.01565   897.79648   376.02138   437.22603
  Hartree 22223.83736 22334.70473 21277.87313   890.65951   356.05528   379.10153
  E(xc)   -4580.83574 -4580.93411 -4580.23282     0.29467    -0.18824     0.26790
  Local  -36628.78675-36942.12311-34721.64059 -1797.42759  -727.43470  -814.78244
  n-local   426.33561   429.38920   418.28656    -1.56578     9.30501     2.33458
  augment  3761.27258  3759.46940  3762.65521     2.48797    -0.64984     0.37570
  Kinetic 14787.33447 14781.17474 14798.61124     7.76019   -13.13306    -4.53795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07696    -0.17779    -0.11992     0.00546    -0.02416    -0.01465
  in kB      -0.05189    -0.11988    -0.08086     0.00368    -0.01629    -0.00988
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2376.14
      direct lattice vectors                 reciprocal lattice vectors
    13.716846756  0.082891078  0.028160608     0.072650676  0.041877218 -0.000335242
    -6.791941547 11.783217780  0.027552592    -0.000510391  0.084573048 -0.000333425
     0.034191580  0.057965071 14.650479612    -0.000138687 -0.000239548  0.068258423

  length of vectors
    13.717126116 13.600568017 14.650634180     0.083856631  0.084575245  0.068258984


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+04 0.786E+03 -.515E+03   0.114E+04 -.793E+03 0.514E+03   -.161E+01 0.665E+01 0.828E+00
   -.469E+02 0.198E+03 -.284E+03   0.488E+02 -.193E+03 0.286E+03   -.193E+01 -.500E+01 -.145E+01
   -.258E+03 0.181E+03 -.995E+02   0.263E+03 -.172E+03 0.102E+03   -.516E+01 -.841E+01 -.218E+01
   0.252E+03 -.155E+03 0.157E+03   -.257E+03 0.146E+03 -.159E+03   0.534E+01 0.825E+01 0.207E+01
   0.201E+03 -.148E+03 0.238E+03   -.205E+03 0.143E+03 -.238E+03   0.360E+01 0.524E+01 -.948E-01
   0.228E+03 -.163E+03 0.238E+03   -.231E+03 0.156E+03 -.237E+03   0.311E+01 0.751E+01 -.170E+01
   0.300E+03 -.953E+02 0.280E+03   -.304E+03 0.891E+02 -.278E+03   0.325E+01 0.618E+01 -.238E+01
   -.115E+03 -.113E+03 -.422E+03   0.117E+03 0.120E+03 0.423E+03   -.174E+01 -.611E+01 -.656E+00
   -.278E+03 0.159E+03 -.175E+03   0.281E+03 -.152E+03 0.173E+03   -.302E+01 -.755E+01 0.139E+01
   -.189E+03 -.117E+03 0.814E+02   0.189E+03 0.115E+03 -.806E+02   0.441E+00 0.170E+01 -.798E+00
   0.284E+03 -.427E+02 0.107E+03   -.284E+03 0.424E+02 -.107E+03   -.189E-01 0.227E+00 -.423E+00
   -.613E+02 0.130E+03 0.663E+02   0.585E+02 -.132E+03 -.688E+02   0.280E+01 0.227E+01 0.247E+01
   -.292E+03 0.392E+02 -.153E+03   0.292E+03 -.388E+02 0.152E+03   0.383E+00 -.418E+00 0.716E+00
   0.703E+02 -.189E+03 -.151E+03   -.661E+02 0.193E+03 0.154E+03   -.426E+01 -.343E+01 -.311E+01
   0.196E+03 0.122E+03 -.130E+03   -.195E+03 -.121E+03 0.129E+03   -.888E+00 -.144E+01 0.112E+01
   -.521E+02 0.284E+03 0.186E+03   0.459E+02 -.282E+03 -.189E+03   0.622E+01 -.189E+01 0.349E+01
   -.510E+02 -.364E+03 0.393E+03   0.532E+02 0.360E+03 -.389E+03   -.215E+01 0.435E+01 -.396E+01
   -.254E+03 -.143E+03 0.276E+03   0.256E+03 0.143E+03 -.269E+03   -.210E+01 0.609E+00 -.764E+01
   0.372E+01 0.356E+03 0.247E+03   -.548E+01 -.347E+03 -.249E+03   0.176E+01 -.855E+01 0.136E+01
   0.377E+01 -.360E+03 -.267E+03   -.243E+01 0.354E+03 0.268E+03   -.134E+01 0.681E+01 -.446E+00
   0.206E+03 0.140E+03 -.288E+03   -.208E+03 -.139E+03 0.280E+03   0.268E+01 -.570E+00 0.760E+01
   0.736E+01 -.308E+03 -.987E+02   -.989E+00 0.305E+03 0.102E+03   -.637E+01 0.290E+01 -.343E+01
   0.277E+03 0.236E+03 -.108E+03   -.281E+03 -.233E+03 0.994E+02   0.388E+01 -.270E+01 0.861E+01
   -.134E+02 -.104E+03 -.837E+02   0.136E+02 0.105E+03 0.841E+02   -.229E+00 -.479E+00 -.359E+00
   -.146E+02 -.122E+03 -.128E+03   0.146E+02 0.120E+03 0.132E+03   -.274E-01 0.162E+01 -.464E+01
   0.151E+03 0.393E+02 -.112E+03   -.154E+03 -.396E+02 0.110E+03   0.349E+01 0.374E+00 0.263E+01
   0.137E+03 0.491E+02 -.459E+02   -.139E+03 -.472E+02 0.420E+02   0.240E+01 -.201E+01 0.408E+01
   0.109E+03 -.111E+02 -.612E+02   -.107E+03 0.129E+02 0.587E+02   -.171E+01 -.181E+01 0.260E+01
   -.155E+02 -.162E+03 -.948E+01   0.168E+02 0.160E+03 0.129E+02   -.140E+01 0.138E+01 -.357E+01
   -.970E+02 0.729E+02 -.825E+02   0.965E+02 -.725E+02 0.822E+02   0.521E+00 -.405E+00 0.300E+00
   0.791E+02 0.151E+03 0.140E+03   -.805E+02 -.150E+03 -.145E+03   0.153E+01 -.488E+00 0.470E+01
   -.128E+03 -.390E+02 0.781E+02   0.130E+03 0.378E+02 -.742E+02   -.216E+01 0.118E+01 -.409E+01
   0.101E+02 0.131E+03 0.125E+03   -.104E+02 -.129E+03 -.129E+03   0.292E+00 -.167E+01 0.458E+01
   0.317E+01 0.923E+02 0.558E+02   -.315E+01 -.928E+02 -.562E+02   -.309E-01 0.585E+00 0.418E+00
   -.152E+03 -.397E+02 0.108E+03   0.155E+03 0.400E+02 -.105E+03   -.358E+01 -.332E+00 -.263E+01
   0.986E+02 -.770E+02 0.618E+02   -.979E+02 0.767E+02 -.615E+02   -.711E+00 0.269E+00 -.301E+00
   -.923E+02 0.203E+02 0.397E+02   0.906E+02 -.222E+02 -.367E+02   0.184E+01 0.199E+01 -.318E+01
   -.163E+03 0.161E+02 -.226E+03   0.167E+03 -.411E+02 0.240E+03   -.400E+01 0.251E+02 -.145E+02
   -.134E+03 0.227E+01 -.297E+03   0.134E+03 -.310E+02 0.312E+03   -.750E+00 0.288E+02 -.153E+02
   0.210E+03 -.131E+03 -.356E+03   -.202E+03 0.143E+03 0.383E+03   -.773E+01 -.114E+02 -.262E+02
   -.244E+03 -.230E+02 0.253E+03   0.265E+03 0.242E+02 -.261E+03   -.211E+02 -.115E+01 0.755E+01
   0.260E+03 -.443E+02 0.306E+03   -.269E+03 0.731E+02 -.317E+03   0.858E+01 -.289E+02 0.109E+02
   0.153E+03 -.119E+03 -.231E+03   -.143E+03 0.134E+03 0.252E+03   -.994E+01 -.153E+02 -.211E+02
   -.748E+02 -.153E+03 0.106E+03   0.102E+03 0.143E+03 -.107E+03   -.273E+02 0.976E+01 0.989E+00
   0.452E+02 -.202E+03 -.264E+03   -.247E+02 0.218E+03 0.286E+03   -.206E+02 -.153E+02 -.221E+02
   0.152E+03 -.200E+02 0.208E+03   -.155E+03 0.445E+02 -.223E+03   0.268E+01 -.246E+02 0.157E+02
   0.127E+03 -.283E+01 0.298E+03   -.128E+03 0.318E+02 -.314E+03   0.108E+01 -.290E+02 0.162E+02
   -.143E+03 0.277E+02 -.599E+02   0.149E+03 -.573E+02 0.650E+02   -.575E+01 0.297E+02 -.511E+01
   -.218E+03 0.211E+02 0.184E+03   0.238E+03 -.179E+02 -.185E+03   -.199E+02 -.325E+01 0.997E+00
   0.231E+03 -.771E+02 -.149E+03   -.250E+03 0.762E+02 0.146E+03   0.190E+02 0.886E+00 0.320E+01
   -.149E+03 0.145E+03 0.270E+03   0.138E+03 -.161E+03 -.290E+03   0.105E+02 0.163E+02 0.206E+02
   0.214E+03 0.251E+02 -.210E+03   -.235E+03 -.260E+02 0.218E+03   0.212E+02 0.983E+00 -.791E+01
   -.313E+02 0.209E+03 0.252E+03   0.103E+02 -.225E+03 -.274E+03   0.210E+02 0.158E+02 0.218E+02
   0.768E+02 0.133E+03 -.131E+03   -.104E+03 -.123E+03 0.131E+03   0.271E+02 -.102E+02 -.343E+00
   -.187E+03 0.145E+03 0.339E+03   0.180E+03 -.158E+03 -.365E+03   0.710E+01 0.131E+02 0.259E+02
   -.189E+03 -.278E+03 0.802E+02   0.182E+03 0.308E+03 -.723E+02   0.749E+01 -.297E+02 -.795E+01
   -.172E+03 -.296E+03 0.277E+02   0.165E+03 0.329E+03 -.219E+02   0.770E+01 -.332E+02 -.584E+01
   0.402E+03 -.554E+02 -.322E+02   -.430E+03 0.415E+02 0.458E+02   0.279E+02 0.140E+02 -.136E+02
   -.218E+03 0.316E+03 -.140E+03   0.230E+03 -.328E+03 0.152E+03   -.120E+02 0.127E+02 -.120E+02
   -.814E+02 -.365E+03 0.237E+03   0.663E+02 0.392E+03 -.237E+03   0.151E+02 -.273E+02 0.463E-01
   0.388E+03 -.181E+03 0.245E+02   -.416E+03 0.181E+03 -.942E+01   0.272E+02 0.574E+00 -.151E+02
   -.179E+03 0.140E+03 -.244E+03   0.189E+03 -.148E+03 0.255E+03   -.997E+01 0.845E+01 -.111E+02
   0.409E+03 -.185E+03 0.772E+02   -.440E+03 0.181E+03 -.688E+02   0.320E+02 0.464E+01 -.840E+01
   -.644E+02 0.287E+03 0.313E+02   0.851E+02 -.292E+03 -.160E+02   -.207E+02 0.468E+01 -.154E+02
   0.190E+03 -.322E+03 0.173E+03   -.202E+03 0.334E+03 -.184E+03   0.118E+02 -.124E+02 0.117E+02
   -.347E+03 0.245E+03 -.885E+02   0.378E+03 -.243E+03 0.771E+02   -.314E+02 -.154E+01 0.115E+02
   0.169E+03 -.242E+03 0.192E+03   -.176E+03 0.252E+03 -.206E+03   0.682E+01 -.106E+02 0.141E+02
   0.662E+02 -.283E+03 -.571E+02   -.868E+02 0.287E+03 0.427E+02   0.207E+02 -.412E+01 0.145E+02
   -.410E+03 0.521E+02 0.116E+02   0.437E+03 -.378E+02 -.245E+02   -.275E+02 -.144E+02 0.129E+02
   -.385E+03 0.205E+03 0.209E+02   0.412E+03 -.205E+03 -.378E+02   -.271E+02 0.792E-01 0.170E+02
   0.183E+03 0.341E+03 -.469E+02   -.166E+03 -.369E+03 0.466E+02   -.162E+02 0.276E+02 0.371E+00
   0.157E+03 0.283E+03 -.121E+03   -.149E+03 -.314E+03 0.115E+03   -.775E+01 0.313E+02 0.591E+01
   0.161E+03 0.307E+03 -.518E+02   -.152E+03 -.340E+03 0.472E+02   -.852E+01 0.326E+02 0.462E+01
   0.696E+02 -.141E+03 -.332E+03   -.478E+02 0.148E+03 0.355E+03   -.219E+02 -.623E+01 -.239E+02
   0.513E+02 -.222E+03 -.366E+03   -.283E+02 0.233E+03 0.386E+03   -.231E+02 -.109E+02 -.210E+02
   0.844E+02 0.102E+03 -.335E+03   -.951E+02 -.803E+02 0.353E+03   0.107E+02 -.214E+02 -.180E+02
   -.199E+02 0.277E+03 0.360E+03   -.363E+01 -.294E+03 -.384E+03   0.235E+02 0.161E+02 0.245E+02
   -.109E+03 -.173E+03 0.267E+03   0.125E+03 0.153E+03 -.278E+03   -.165E+02 0.202E+02 0.108E+02
   0.127E+03 0.162E+03 -.217E+03   -.143E+03 -.140E+03 0.230E+03   0.155E+02 -.222E+02 -.136E+02
   -.877E+02 0.106E+03 0.292E+03   0.667E+02 -.112E+03 -.317E+03   0.210E+02 0.603E+01 0.246E+02
   0.146E+03 0.120E+03 -.211E+03   -.166E+03 -.105E+03 0.221E+03   0.203E+02 -.146E+02 -.107E+02
   -.122E+03 -.103E+03 0.187E+03   0.142E+03 0.877E+02 -.197E+03   -.197E+02 0.153E+02 0.105E+02
   -.111E+03 -.109E+03 0.328E+03   0.123E+03 0.888E+02 -.346E+03   -.122E+02 0.205E+02 0.186E+02
   -.416E+01 -.293E+03 -.245E+03   0.267E+02 0.306E+03 0.271E+03   -.226E+02 -.137E+02 -.260E+02
   -.508E+02 0.247E+03 0.349E+03   0.276E+02 -.259E+03 -.369E+03   0.232E+02 0.125E+02 0.208E+02
   0.220E+03 -.890E+02 0.400E+03   -.232E+03 0.862E+02 -.422E+03   0.119E+02 0.283E+01 0.217E+02
   -.659E+02 0.374E+02 -.492E+03   0.734E+02 -.355E+02 0.513E+03   -.759E+01 -.193E+01 -.207E+02
   0.209E+03 -.777E+02 0.345E+03   -.219E+03 0.758E+02 -.360E+03   0.105E+02 0.190E+01 0.151E+02
   0.188E+03 -.252E+02 0.280E+03   -.184E+03 0.458E+02 -.302E+03   -.380E+01 -.206E+02 0.225E+02
   -.184E+03 0.170E+02 -.300E+03   0.179E+03 -.367E+02 0.323E+03   0.448E+01 0.197E+02 -.228E+02
   -.235E+03 0.990E+02 -.377E+03   0.247E+03 -.963E+02 0.400E+03   -.120E+02 -.264E+01 -.224E+02
   0.135E+03 -.245E+03 -.977E+02   -.140E+03 0.258E+03 0.776E+02   0.440E+01 -.136E+02 0.202E+02
   0.136E+03 -.286E+03 -.211E+03   -.141E+03 0.303E+03 0.203E+03   0.562E+01 -.169E+02 0.750E+01
   0.147E+03 0.282E+03 -.705E+02   -.147E+03 -.298E+03 0.445E+02   0.630E-01 0.164E+02 0.261E+02
   -.305E+03 -.232E+03 0.599E+02   0.323E+03 0.232E+03 -.671E+02   -.177E+02 -.125E+00 0.720E+01
   0.171E+03 0.362E+03 0.158E+02   -.175E+03 -.388E+03 -.394E+02   0.435E+01 0.260E+02 0.237E+02
   0.979E+02 0.275E+03 -.504E+02   -.974E+02 -.298E+03 0.279E+02   -.452E+00 0.234E+02 0.226E+02
   -.379E+03 0.796E+02 -.102E+03   0.404E+03 -.878E+02 0.837E+02   -.255E+02 0.823E+01 0.183E+02
   -.427E+03 0.508E+02 0.123E+03   0.444E+03 -.549E+02 -.130E+03   -.173E+02 0.413E+01 0.677E+01
   0.812E+02 -.374E+03 -.141E+03   -.790E+02 0.398E+03 0.133E+03   -.226E+01 -.241E+02 0.788E+01
   0.405E+03 -.594E+02 -.109E+03   -.423E+03 0.636E+02 0.116E+03   0.182E+02 -.422E+01 -.723E+01
   0.217E+02 0.340E+03 0.189E+03   -.220E+02 -.357E+03 -.181E+03   0.384E+00 0.172E+02 -.763E+01
   0.543E+03 -.624E+01 -.402E+02   -.568E+03 0.861E+01 0.472E+02   0.256E+02 -.237E+01 -.693E+01
   0.377E+03 -.704E+02 0.725E+02   -.402E+03 0.777E+02 -.540E+02   0.251E+02 -.729E+01 -.186E+02
   -.136E+03 0.231E+03 0.660E+02   0.138E+03 -.243E+03 -.455E+02   -.289E+01 0.124E+02 -.205E+02
   -.143E+03 0.294E+03 0.223E+03   0.149E+03 -.309E+03 -.215E+03   -.600E+01 0.157E+02 -.777E+01
   -.164E+03 -.370E+03 -.307E+01   0.168E+03 0.397E+03 0.267E+02   -.422E+01 -.273E+02 -.236E+02
   -.857E+02 -.282E+03 -.199E+01   0.854E+02 0.306E+03 0.248E+02   0.230E+00 -.243E+02 -.229E+02
   -.157E+03 -.276E+03 0.906E+02   0.157E+03 0.291E+03 -.645E+02   -.974E-01 -.156E+02 -.262E+02
 -----------------------------------------------------------------------------------------------
   -.921E+01 0.739E-01 -.491E+01   0.966E-12 -.284E-12 -.114E-12   0.894E+01 0.580E-01 0.530E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87479      5.85485      9.74838         0.014171     -0.012154     -0.001766
      1.55210      5.21111     11.33404         0.001578     -0.002519      0.001169
      8.40076      1.30954      6.44380         0.004236     -0.001649     -0.003160
     -1.48096     10.64221      8.25593         0.005126     -0.008253     -0.007261
      5.40313      6.71352      3.31632         0.003059      0.000722     -0.006054
     -3.00393      7.97484      8.14529        -0.004725      0.005702     -0.000793
      3.74605      4.05178      3.36520         0.010794     -0.006318     -0.007403
      3.17726      7.83517     11.28118         0.008146     -0.001897     -0.003348
      9.91050      3.96994      6.58185        -0.004595     -0.006289     -0.006041
     -3.63124     11.81744     13.14137        -0.005595     -0.002291      0.004748
     -1.51169      2.73639     13.06365        -0.002206     -0.003265      0.000125
      5.39291      9.15917     13.17040         0.003103      0.006745      0.001131
      8.45947      9.18729      1.63123        -0.000002      0.005126     -0.000241
      1.57312      2.77027      1.45077         0.001085      0.001051      0.003684
     10.59130      0.09779      1.55068        -0.000590      0.002291     -0.004562
     -1.50792      5.24258      8.19985        -0.005692      0.004476      0.002039
      3.12007      7.82515      8.21012        -0.000239      0.006830      0.002323
      9.97058      3.92302      3.41848         0.000845     -0.004485      0.000809
      5.29172      1.31857      3.41149         0.003517     -0.006421     -0.005498
      1.66465     10.61423     11.25183         0.006496      0.007312     -0.004874
     -3.02225      8.00091     11.29529        -0.005585     -0.000296     -0.004522
      8.41325      6.70018      6.51148         0.005577      0.002368     -0.010444
      3.74539      4.08307      6.36870         0.000949      0.001652     -0.001890
     -1.49297      2.67691      1.61093        -0.003867      0.012573      0.007053
     -1.41494     10.69815     11.38241        -0.005973      0.001154     -0.003264
     -1.46200      5.26714     11.40629        -0.010970      0.007838      0.000049
      5.34051      1.30725      6.49144         0.012057     -0.018954     -0.004181
      5.40020      9.13853      1.63260         0.001409     -0.001042      0.000696
      5.38215      6.78067      6.37863        -0.012109      0.020754     -0.006413
     -3.68123     11.77133      1.54458        -0.006282      0.002096     -0.001546
      1.51136      5.18421      8.20899        -0.001188      0.011879      0.000493
      1.58077     10.65041      8.19840         0.001878      0.002016     -0.006209
      8.37099      1.23435      3.31041        -0.008995      0.005682      0.008394
      8.45713      9.23217     13.07742        -0.002211     -0.000175      0.005346
      8.41544      6.65023      3.29078         0.002737      0.001103     -0.008295
     10.63552      0.14730     13.13703         0.006752     -0.003857      0.004183
      1.53907      2.76591     12.99171        -0.008134     -0.000755      0.007185
     11.76131      1.32242      1.92731        -0.002317     -0.005744      0.008236
     -1.87988      9.29466     11.69144         0.002284      0.007283      0.005277
      0.03178      5.43988     11.88276         0.018469      0.000415     -0.003949
     -1.81517      6.91178      7.96947        -0.000803      0.001065      0.009815
      1.84280      6.65555      7.97706         0.013233     -0.002505      0.001583
      6.83344      1.56113      6.85717         0.004352      0.008117      0.001193
      4.92643     10.85414     13.16193         0.007166     -0.003187      0.008900
      6.80022      9.47773      2.12569         0.006102      0.000501     -0.000209
     -4.77064     10.57200     12.73707         0.002501      0.005044     -0.006623
      8.82327      2.63959      2.98744         0.002536     -0.002286     -0.002686
      4.99719      5.31434      6.46972        -0.006989     -0.015409      0.005400
      4.94647      2.97471      3.38038         0.000093     -0.003880      0.013536
      2.03997      8.95982     11.16281        -0.009363     -0.007768      0.001468
      0.09067     10.37002      7.84198        -0.006399      0.002937      0.007388
      8.72691      5.03533      6.75814        -0.003415     -0.003690     -0.014002
      0.12975      2.42026     12.52690        -0.008690     -0.001637     -0.000452
      2.03882      1.07416      1.48454        -0.005794      0.006035     -0.009625
      6.92811      6.44782      2.79778        -0.007206      0.000079      0.001536
     11.34637      3.75981      2.36851         0.001179     -0.003673     -0.002432
     -2.27315     11.74822     12.05464         0.003167      0.002644     -0.002111
     -2.07286      4.14741     12.23090         0.001373     -0.012311      0.011118
     11.14288      4.19743      7.55353         0.002058      0.004972      0.001717
      4.32141      7.69962      6.96701        -0.009221     -0.003813      0.001766
      4.84181      0.25120      7.50858        -0.007344      0.002640      0.010062
      4.31953      8.17108     12.32269        -0.011810     -0.002485     -0.005066
      4.81232      8.00698      2.51960        -0.002777     -0.001009      0.004297
      4.25037      0.33056      2.45808         0.003990      0.007675      0.002034
     -4.23867      7.74533      7.17054         0.003813     -0.010946     -0.001023
      2.12252      3.86299     12.05109         0.004790      0.013332     -0.019352
      2.67438      3.78236      2.22386        -0.001605     -0.004607      0.001396
      2.70092     11.57269     12.23113        -0.009545     -0.016593     -0.004218
      9.01549      7.78495      2.47673        -0.002781      0.006252     -0.007697
      2.07935     11.68069      7.15999        -0.005798      0.009790     -0.003497
      2.55668      4.26094      7.62321         0.010203      0.000334      0.009236
     -4.37878      8.11900     12.36922         0.005534      0.002450      0.001322
      9.25407      0.18687      2.66098         0.006393     -0.003302      0.000534
     -0.05390      2.83313      2.07191         0.009467      0.000516      0.001554
      0.02841     10.89579     11.78165         0.011960      0.003621      0.006747
     -2.16165      6.55778     11.74145         0.002534      0.002856     -0.002557
      0.14157      4.86123      7.67981        -0.005080     -0.002999     -0.000045
      2.37546      9.39765      7.99005         0.005920     -0.013187      0.001418
      4.56254      2.56042      6.72675        -0.012806      0.008445      0.000754
      7.02830      9.08756     12.57868        -0.009367      0.000367     -0.001485
      4.47750     10.31589      1.82425        -0.008684      0.004644     -0.007119
      2.45477      1.57933     12.83044         0.006013      0.003010      0.005350
      9.14570      5.37866      2.94790         0.002435     -0.007097      0.000207
      6.73530      7.05328      6.97946         0.010374      0.000250     -0.000606
      6.93571      0.99713      2.90507        -0.009420     -0.000095     -0.001141
     -2.36882      9.46553      7.74196        -0.001262      0.000416      0.009361
      2.44502      6.44440     11.74565         0.004541     -0.016204     -0.008556
      4.45793      5.49831      3.02705        -0.008679     -0.000779      0.003850
     11.23406      1.45994     12.64955         0.004029      0.014170     -0.001254
     -4.30224     10.47139      2.04214        -0.002720     -0.004339      0.001375
      9.28426      2.47663      6.98315        -0.002345      0.000762      0.000179
     -1.59600      2.95017      0.11072        -0.002212     -0.007097     -0.013020
     -1.53589     10.96450      9.84079        -0.002474      0.002170     -0.003400
     -1.45386      4.92124      9.94533         0.003000     -0.003893     -0.006777
      3.80705      7.59156      9.78544        -0.000912     -0.014469     -0.001781
      5.24127      0.73458      5.09823        -0.002927      0.002667     -0.007390
      5.41125      8.62650      0.20999        -0.001441     -0.009574     -0.012041
     -3.11409     11.57879      0.12981        -0.002929     -0.009518      0.002307
     10.37681      3.83664      5.05083        -0.000923     -0.002829      0.002232
      5.44404      7.18494      4.86569        -0.000238     -0.004171     -0.004674
     -3.47340      8.10260      9.67410         0.004640      0.004961      0.003125
      1.51313      4.90255      9.74914         0.016686      0.003479      0.010834
      3.05942      4.13074      4.81619        -0.005762      0.008835      0.005315
     10.07616      0.31754     14.55695         0.001761      0.003815     -0.000377
      8.52413      8.98715     14.58278         0.002571      0.008839      0.009449
      8.48283      0.99770      4.85743         0.003141      0.005256      0.006040
      1.68728     11.24381      9.58139        -0.003857      0.000193      0.013234
      1.53417      3.30755     14.40332        -0.002581      0.005586      0.006491
      8.39456      6.98879      4.75375        -0.004388      0.005917      0.005866
 -----------------------------------------------------------------------------------
    total drift:                               -0.266325      0.131874      0.390324


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.97236890 eV

  energy  without entropy=    -1008.97236890  energy(sigma->0) =    -1008.97236890
 
 d Force = 0.1083496E-04[ 0.271E-05, 0.190E-04]  d Energy =-0.3919980E-05 0.148E-04
 d Force =-0.6119743E-01[-0.612E-01,-0.612E-01]  d Ewald  =-0.4030756E-01-0.209E-01


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


    POTLOK:  cpu time      2.3072: real time      2.3126


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


 stress matrix after NEB project (eV)
     -0.07696      0.00781     -0.01465
      0.00546     -0.17779     -0.02644
     -0.01454     -0.02416     -0.11992
  FORCES: max atom, RMS     0.024869    0.011123
  FORCE total and by dimension    0.116126    0.020754
  Stress total and by dimension    0.231757    0.177787


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     48.7204: real time     48.9967
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56434. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6984. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2136.837
                            User time (sec):     2103.672
                          System time (sec):       33.165
                         Elapsed time (sec):     2144.138
  
                   Maximum memory used (kb):      368904.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2310286
                          Major page faults:            0
                 Voluntary context switches:        26024
