 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.07  05:03:17
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ISYM = 0
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

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

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

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

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

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

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

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

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

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

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

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

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

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

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

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

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

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


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


 ion  position               nearest neighbor table
   1  0.664  0.338  0.227-  47 2.02
   2  0.015  0.229  0.884-  92 1.58  53 1.62  58 1.62  89 1.64   3 3.08
   3  0.998  0.233  0.101-  56 1.56  74 1.56  92 1.64  38 1.69   2 3.08
   4  0.546  0.658  0.556-  95 1.59  78 1.60  60 1.62  42 1.64
   5  0.450  0.330  0.445-  79 1.60 103 1.61  48 1.63  71 1.63
   6  0.345  0.893  0.779-  57 1.59  75 1.62  93 1.63  39 1.63
   7  0.755  0.774  0.102-  45 1.59  97 1.60  63 1.60  81 1.72
   8  0.657  0.110  0.214-  85 1.58 106 1.59  47 1.59  73 1.69
   9  0.993  0.758  0.904-  72 1.59  80 1.61 105 1.62  46 1.63
  10  0.209  0.980  0.911-  57 1.68  46 1.70  98 1.76  82 1.79
  11  0.772  0.755  0.888-  80 1.66  97 1.72  62 1.78  44 1.83
  12  0.984  0.775  0.111- 105 1.70  45 1.73  90 1.74  69 1.78
  13  0.222  0.232  0.118-  74 1.70  54 1.73  67 1.75 108 1.76
  14  0.116  0.444  0.545-  41 1.72  59 1.73  94 1.74  77 1.78
  15  0.881  0.346  0.226-  56 1.69  83 1.74  99 1.75  47 1.76
  16  0.439  0.110  0.216-  64 1.70  96 1.75  85 1.75  49 1.78
  17  0.337  0.438  0.779-  66 1.72  87 1.73  40 1.73 102 1.76
  18  0.668  0.096  0.432-  91 1.73  70 1.74 106 1.75  43 1.76
  19  0.339  0.900  0.563-  93 1.69  86 1.74  61 1.75  51 1.79
  20  0.661  0.568  0.230-  63 1.70  88 1.73  55 1.76 100 1.80
  21  0.564  0.897  0.778-  75 1.66 107 1.75  50 1.77  68 1.78
  22  0.128  0.671  0.770-  72 1.67  39 1.72 101 1.78  76 1.80
  23  0.885  0.550  0.455- 109 1.71  65 1.73  52 1.76  84 1.77
  24  0.116  0.440  0.774-  76 1.49  94 1.51  40 1.53  58 1.57
  25  0.456  0.114  0.444-  96 1.49  61 1.51  43 1.52  79 1.59
  26  0.670  0.560  0.457- 100 1.49  84 1.50  48 1.56  60 1.57
  27  0.113  0.667  0.549- 101 1.51  86 1.52  65 1.54  41 1.55
  28  0.434  0.338  0.224-  88 1.52  67 1.52  49 1.53 103 1.58
  29  0.555  0.665  0.780-  62 1.50  50 1.51  87 1.52  95 1.59
  30  0.894  0.330  0.446-  91 1.51  99 1.52  59 1.53  52 1.53
  31  0.217  0.001  0.128-  90 1.50  98 1.52  64 1.53  54 1.54
  32  0.333  0.433  0.549-  77 1.50 102 1.50  71 1.55  42 1.56
  33  0.556  0.882  0.550- 107 1.51  51 1.51  70 1.51  78 1.59
  34  0.232  0.220  0.893-  82 1.49 108 1.52  66 1.53  53 1.58
  35  0.880  0.566  0.228-  69 1.50  83 1.52 109 1.53  55 1.55
  36  0.792  1.000  0.877-  44 1.49  68 1.50  89 1.54 104 1.58
  37  0.780  0.012  0.089-  73 1.50  81 1.51  38 1.54 104 1.59
  38  0.906  0.092  0.099-  37 1.54   3 1.69
  39  0.270  0.755  0.766-   6 1.63  22 1.72
  40  0.226  0.456  0.811-  24 1.53  17 1.73
  41  0.144  0.578  0.511-  27 1.55  14 1.72
  42  0.431  0.550  0.515-  32 1.56   4 1.64
  43  0.568  0.130  0.474-  25 1.52  18 1.76
  44  0.815  0.905  0.867-  36 1.49  11 1.83
  45  0.883  0.814  0.117-   7 1.59  12 1.73
  46  0.069  0.896  0.914-   9 1.63  10 1.70
  47  0.740  0.244  0.215-   8 1.59  15 1.76   1 2.02
  48  0.567  0.440  0.476-  26 1.56   5 1.63
  49  0.446  0.240  0.181-  28 1.53  16 1.78
  50  0.541  0.762  0.815-  29 1.51  21 1.77
  51  0.442  0.863  0.526-  33 1.51  19 1.79
  52  0.866  0.417  0.490-  30 1.53  23 1.76
  53  0.115  0.202  0.865-  34 1.58   2 1.62
  54  0.196  0.100  0.155-  31 1.54  13 1.73
  55  0.767  0.543  0.189-  35 1.55  20 1.76
  56  0.948  0.296  0.157-   3 1.56  15 1.69
  57  0.290  0.942  0.850-   6 1.59  10 1.68
  58  0.022  0.323  0.810-  24 1.57   2 1.62
  59  0.994  0.337  0.498-  30 1.53  14 1.73
  60  0.649  0.643  0.520-  26 1.57   4 1.62
  61  0.360  0.009  0.486-  25 1.51  19 1.75
  62  0.667  0.680  0.801-  29 1.50  11 1.78
  63  0.674  0.688  0.181-   7 1.60  20 1.70
  64  0.307  0.005  0.193-  31 1.53  16 1.70
  65  0.014  0.656  0.492-  27 1.54  23 1.73
  66  0.318  0.317  0.833-  34 1.53  17 1.72
  67  0.330  0.334  0.187-  28 1.52  13 1.75
  68  0.703  0.995  0.814-  36 1.50  21 1.78
  69  0.969  0.685  0.207-  35 1.50  12 1.78
  70  0.649  0.980  0.499-  33 1.51  18 1.74
  71  0.354  0.341  0.503-  32 1.55   5 1.63
  72  0.049  0.709  0.833-   9 1.59  22 1.67
  73  0.713  0.058  0.135-  37 1.50   8 1.69
  74  0.109  0.247  0.141-   3 1.56  13 1.70
  75  0.468  0.926  0.817-   6 1.62  21 1.66
  76  0.093  0.531  0.809-  24 1.49  22 1.80
  77  0.227  0.422  0.511-  32 1.50  14 1.78
  78  0.558  0.772  0.512-  33 1.59   4 1.60
  79  0.449  0.220  0.486-  25 1.59   5 1.60
  80  0.873  0.726  0.864-   9 1.61  11 1.66
  81  0.745  0.894  0.123-  37 1.51   7 1.72
  82  0.234  0.114  0.866-  34 1.49  10 1.79
  83  0.904  0.477  0.185-  35 1.52  15 1.74
  84  0.772  0.564  0.497-  26 1.50  23 1.77
  85  0.540  0.080  0.171-   8 1.58  16 1.75
  86  0.211  0.785  0.532-  27 1.52  19 1.74
  87  0.462  0.552  0.814-  29 1.52  17 1.73
  88  0.530  0.456  0.206-  28 1.52  20 1.73
  89  0.898  0.113  0.857-  36 1.54   2 1.64
  90  0.112  0.891  0.142-  31 1.50  12 1.74
  91  0.798  0.210  0.458-  30 1.51  18 1.73
  92  0.010  0.267  0.989-   2 1.58   3 1.64
  93  0.360  0.948  0.675-   6 1.63  19 1.69
  94  0.113  0.428  0.667-  24 1.51  14 1.74
  95  0.541  0.658  0.668-  29 1.59   4 1.59
  96  0.446  0.118  0.339-  25 1.49  16 1.75
  97  0.710  0.735  0.997-   7 1.60  11 1.72
  98  0.261  0.019  0.027-  31 1.52  10 1.76
  99  0.925  0.358  0.343-  30 1.52  15 1.75
 100  0.674  0.591  0.356-  26 1.49  20 1.80
 101  0.080  0.642  0.651-  27 1.51  22 1.78
 102  0.339  0.426  0.655-  32 1.50  17 1.76
 103  0.417  0.322  0.335-  28 1.58   5 1.61
 104  0.752  0.008  0.979-  36 1.58  37 1.59
 105  0.981  0.706  0.009-   9 1.62  12 1.70
 106  0.652  0.055  0.313-   8 1.59  18 1.75
 107  0.579  0.890  0.655-  33 1.51  21 1.75
 108  0.253  0.254  0.997-  34 1.52  13 1.76
 109  0.870  0.551  0.335-  35 1.53  23 1.71
 

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


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

                                     Primitive cell                                     

  volume of cell :    2306.1961

  direct lattice vectors                    reciprocal lattice vectors
    13.892476821  0.138371546  0.035845649     0.071564320  0.041839369  0.000138332
    -6.823006291 11.670774063 -0.101332883    -0.000850270  0.085192867  0.000672095
     0.037671951 -0.111194652 14.142388527    -0.000187481  0.000504376  0.070713879

  length of vectors
    13.893212149 13.519269597 14.142875828     0.082897551  0.085199761  0.070715926

  position of ions in fractional coordinates (direct lattice)
     0.664119450  0.338219893  0.227088106
     0.014635055  0.228886340  0.883874869
     0.998353189  0.232693432  0.101118363
     0.546102293  0.657783084  0.555922644
     0.450131969  0.329903847  0.444745801
     0.345352986  0.892690216  0.779488268
     0.755325866  0.773617993  0.102404429
     0.656649140  0.109640533  0.213543541
     0.993166003  0.757570391  0.904116405
     0.208947215  0.979972716  0.910974969
     0.771616182  0.755190363  0.887812025
     0.983748332  0.775166743  0.111099495
     0.221531485  0.231593150  0.117602034
     0.116156116  0.444345638  0.545346672
     0.881133344  0.345550895  0.225740475
     0.438896605  0.110438843  0.215695426
     0.336566656  0.438321307  0.778657529
     0.668454062  0.096095749  0.432375664
     0.339433464  0.899976379  0.562513891
     0.661492773  0.567779826  0.229624251
     0.564489525  0.896579683  0.777597365
     0.128317201  0.670907840  0.770122565
     0.885221750  0.549670564  0.454810280
     0.115958838  0.440040664  0.773628418
     0.456403533  0.114003776  0.444045756
     0.670227030  0.559695161  0.456992722
     0.113309749  0.666835714  0.548741218
     0.433788032  0.338003209  0.224325618
     0.554930735  0.664688711  0.779689133
     0.893957400  0.329743254  0.446467469
     0.217234390  0.001385319  0.127752677
     0.333370859  0.433195468  0.548914640
     0.555512006  0.881642990  0.550238706
     0.232215442  0.219761473  0.892909729
     0.880289690  0.566035065  0.228236593
     0.791556954  0.999866193  0.876506092
     0.780204442  0.012116492  0.088810048
     0.905716587  0.091550788  0.099431278
     0.269841704  0.754584085  0.766401420
     0.226025612  0.456498539  0.811071257
     0.143775663  0.577572043  0.510554913
     0.430843577  0.549706076  0.514974709
     0.568479152  0.130329307  0.473553571
     0.815355158  0.904517800  0.866802669
     0.882689257  0.814035588  0.117414955
     0.068971062  0.896126745  0.913742317
     0.739693387  0.243523570  0.215051135
     0.567491582  0.440050575  0.475674820
     0.446176949  0.239966588  0.181340929
     0.540967109  0.762456970  0.815271342
     0.441611534  0.862846627  0.526300042
     0.865506151  0.416543638  0.489918854
     0.114582768  0.202464205  0.864791382
     0.196182739  0.100009831  0.155307719
     0.767452814  0.543222742  0.188511024
     0.947867744  0.296261401  0.156652515
     0.289772793  0.941591873  0.850344712
     0.021920833  0.322658294  0.810065091
     0.993503430  0.336553533  0.497997228
     0.649100851  0.643372537  0.520043309
     0.360464532  0.009415754  0.485737540
     0.667045488  0.679634116  0.800564868
     0.674219716  0.687872877  0.180831665
     0.306658217  0.005171247  0.193342543
     0.014191445  0.656091951  0.492232332
     0.317672955  0.317031588  0.832593595
     0.329732826  0.334412163  0.187048914
     0.702740807  0.994775793  0.813755453
     0.969225686  0.684819231  0.206804595
     0.648831739  0.980467792  0.499061488
     0.353788510  0.340635725  0.502709594
     0.049224110  0.708943691  0.832526635
     0.712584521  0.057574518  0.134934097
     0.109200699  0.246640327  0.141085245
     0.468255760  0.926185065  0.816661685
     0.093143916  0.530680417  0.808817686
     0.227455788  0.421827173  0.511444924
     0.558133214  0.772032833  0.512007227
     0.449423106  0.219931576  0.485963375
     0.872548244  0.726163171  0.864023094
     0.745089121  0.893999354  0.123116770
     0.233513116  0.113816506  0.865763146
     0.904350240  0.476511163  0.185187120
     0.772139155  0.563647739  0.497165186
     0.539955248  0.080399902  0.171431552
     0.211186084  0.784764360  0.532386886
     0.462193314  0.551623283  0.814239760
     0.529701418  0.456372124  0.206254256
     0.898263802  0.113492821  0.857351884
     0.111552084  0.890968223  0.142438114
     0.797869086  0.209897969  0.458200799
     0.009533696  0.266749381  0.989457617
     0.359851932  0.948446700  0.675397925
     0.113286325  0.427614340  0.666945724
     0.541331649  0.657887291  0.668064952
     0.446322899  0.117612686  0.339219442
     0.709634814  0.734792714  0.996583760
     0.261053315  0.019018553  0.027034618
     0.925020411  0.357688433  0.343366198
     0.673604360  0.591328036  0.355721825
     0.079774236  0.641956461  0.651239605
     0.338532391  0.425997111  0.654648712
     0.417464717  0.322345556  0.334965314
     0.751732646  0.008282804  0.979315359
     0.981159204  0.705501487  0.008974879
     0.652445286  0.054716498  0.312957043
     0.579175928  0.889907753  0.654909186
     0.252929060  0.253735173  0.996631874
     0.869511743  0.551203148  0.335363195

  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)
     0.071564320  0.041839369  0.000138332     1.000000000 -0.000000000  0.000000000
    -0.000850270  0.085192867  0.000672095    -0.000000000  1.000000000  0.000000000
    -0.000187481  0.000504376  0.070713879    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.082897551  0.085199761  0.070715926

  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 =   2862   max aug-charges    IRDMAX=  10352
   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  10.05, 10.33, 10.58 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.10, 20.66, 21.16 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.  27.75 27.00 28.25*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.441E-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.               =      21.16       142.78
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.136216  2.147137 17.564940  1.290987
  Thomas-Fermi vector in A             =   2.272921
 
 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 :     2306.20
      direct lattice vectors                 reciprocal lattice vectors
    13.892476821  0.138371546  0.035845649     0.071564320  0.041839369  0.000138332
    -6.823006291 11.670774063 -0.101332883    -0.000850270  0.085192867  0.000672095
     0.037671951 -0.111194652 14.142388527    -0.000187481  0.000504376  0.070713879

  length of vectors
    13.893212149 13.519269597 14.142875828     0.082897551  0.085199761  0.070715926


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2312.00
      direct lattice vectors                 reciprocal lattice vectors
    13.884813403  0.127690826  0.044258528     0.071635795  0.041862290  0.000111202
    -6.828463466 11.685330422 -0.110396973    -0.000785098  0.085125267  0.000705569
     0.046403328 -0.117059527 14.174604502    -0.000229789  0.000532276  0.070553854

  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) 
   0.66411945  0.33821989  0.22708811
   0.01463506  0.22888634  0.88387487
   0.99835319  0.23269343  0.10111836
   0.54610229  0.65778308  0.55592264
   0.45013197  0.32990385  0.44474580
   0.34535299  0.89269022  0.77948827
   0.75532587  0.77361799  0.10240443
   0.65664914  0.10964053  0.21354354
   0.99316600  0.75757039  0.90411640
   0.20894721  0.97997272  0.91097497
   0.77161618  0.75519036  0.88781202
   0.98374833  0.77516674  0.11109950
   0.22153149  0.23159315  0.11760203
   0.11615612  0.44434564  0.54534667
   0.88113334  0.34555090  0.22574047
   0.43889661  0.11043884  0.21569543
   0.33656666  0.43832131  0.77865753
   0.66845406  0.09609575  0.43237566
   0.33943346  0.89997638  0.56251389
   0.66149277  0.56777983  0.22962425
   0.56448953  0.89657968  0.77759736
   0.12831720  0.67090784  0.77012257
   0.88522175  0.54967056  0.45481028
   0.11595884  0.44004066  0.77362842
   0.45640353  0.11400378  0.44404576
   0.67022703  0.55969516  0.45699272
   0.11330975  0.66683571  0.54874122
   0.43378803  0.33800321  0.22432562
   0.55493074  0.66468871  0.77968913
   0.89395740  0.32974325  0.44646747
   0.21723439  0.00138532  0.12775268
   0.33337086  0.43319547  0.54891464
   0.55551201  0.88164299  0.55023871
   0.23221544  0.21976147  0.89290973
   0.88028969  0.56603507  0.22823659
   0.79155695  0.99986619  0.87650609
   0.78020444  0.01211649  0.08881005
   0.90571659  0.09155079  0.09943128
   0.26984170  0.75458409  0.76640142
   0.22602561  0.45649854  0.81107126
   0.14377566  0.57757204  0.51055491
   0.43084358  0.54970608  0.51497471
   0.56847915  0.13032931  0.47355357
   0.81535516  0.90451780  0.86680267
   0.88268926  0.81403559  0.11741495
   0.06897106  0.89612674  0.91374232
   0.73969339  0.24352357  0.21505114
   0.56749158  0.44005058  0.47567482
   0.44617695  0.23996659  0.18134093
   0.54096711  0.76245697  0.81527134
   0.44161153  0.86284663  0.52630004
   0.86550615  0.41654364  0.48991885
   0.11458277  0.20246421  0.86479138
   0.19618274  0.10000983  0.15530772
   0.76745281  0.54322274  0.18851102
   0.94786774  0.29626140  0.15665252
   0.28977279  0.94159187  0.85034471
   0.02192083  0.32265829  0.81006509
   0.99350343  0.33655353  0.49799723
   0.64910085  0.64337254  0.52004331
   0.36046453  0.00941575  0.48573754
   0.66704549  0.67963412  0.80056487
   0.67421972  0.68787288  0.18083166
   0.30665822  0.00517125  0.19334254
   0.01419144  0.65609195  0.49223233
   0.31767296  0.31703159  0.83259359
   0.32973283  0.33441216  0.18704891
   0.70274081  0.99477579  0.81375545
   0.96922569  0.68481923  0.20680460
   0.64883174  0.98046779  0.49906149
   0.35378851  0.34063573  0.50270959
   0.04922411  0.70894369  0.83252664
   0.71258452  0.05757452  0.13493410
   0.10920070  0.24664033  0.14108524
   0.46825576  0.92618506  0.81666169
   0.09314392  0.53068042  0.80881769
   0.22745579  0.42182717  0.51144492
   0.55813321  0.77203283  0.51200723
   0.44942311  0.21993158  0.48596338
   0.87254824  0.72616317  0.86402309
   0.74508912  0.89399935  0.12311677
   0.23351312  0.11381651  0.86576315
   0.90435024  0.47651116  0.18518712
   0.77213915  0.56364774  0.49716519
   0.53995525  0.08039990  0.17143155
   0.21118608  0.78476436  0.53238689
   0.46219331  0.55162328  0.81423976
   0.52970142  0.45637212  0.20625426
   0.89826380  0.11349282  0.85735188
   0.11155208  0.89096822  0.14243811
   0.79786909  0.20989797  0.45820080
   0.00953370  0.26674938  0.98945762
   0.35985193  0.94844670  0.67539793
   0.11328633  0.42761434  0.66694572
   0.54133165  0.65788729  0.66806495
   0.44632290  0.11761269  0.33921944
   0.70963481  0.73479271  0.99658376
   0.26105332  0.01901855  0.02703462
   0.92502041  0.35768843  0.34336620
   0.67360436  0.59132804  0.35572182
   0.07977424  0.64195646  0.65123960
   0.33853239  0.42599711  0.65464871
   0.41746472  0.32234556  0.33496531
   0.75173265  0.00828280  0.97931536
   0.98115920  0.70550149  0.00897488
   0.65244529  0.05471650  0.31295704
   0.57917593  0.88990775  0.65490919
   0.25292906  0.25373517  0.99663187
   0.86951174  0.55120315  0.33536320
 
 position of ions in cartesian coordinates  (Angst):
   6.92714246  4.01393221  3.20110121
  -1.32507848  2.57502367 12.47743270
  12.28573912  2.84261233  1.44226230
   3.11959802  7.69058715  7.81499436
   4.01926636  3.86306536  6.27247308
  -1.26365777 10.37949792 10.94574646
   5.21880442  9.12184960  1.39692543
   8.38244951  1.34670655  3.03244355
   8.66268796  8.87832587 12.74519936
  -3.74924747 11.36465696 12.79154834
   5.60043694  8.82170588 12.50691606
   8.38191867  9.17056503  1.52792544
   1.50188980  2.72044827  1.64764660
  -1.39753265  5.14129061  7.67164139
   9.89193271  4.12966907  3.18907863
   5.35196166  1.32565341  3.05498997
   1.71440897  5.07553764 10.97972539
   8.64710910  1.16592893  6.12904814
  -1.40378197 10.48784038  7.87626001
   5.32445809  6.69242886  3.21361224
   1.75408244 10.45542353 10.92646554
  -2.76595265  7.76213576 10.82798712
   8.56465052  6.48699799  6.40813533
  -1.36230066  5.06563723 10.90051970
   5.57945509  1.34429006  6.28467536
   5.50952568  6.57400097  6.43027783
  -2.95499906  7.73715071  7.69700078
   3.72864294  3.97983920  3.15379862
   3.20355953  7.74752114 10.97920368
  10.18626147  3.92241249  6.31274705
   3.01328438  0.03202139  1.81437453
   1.69633022  5.04081910  7.73101706
   1.72271057 10.30513959  7.71226283
   1.76025138  2.49763172 12.61393115
   8.37594142  6.70249572  3.20200717
   4.20761300 11.68127860 12.32294424
  10.75964688  0.23949173  1.28272534
  11.96174086  1.18273774  1.42938466
  -1.37089050  8.75869905 10.77195511
   0.05591781  5.26878003 11.43232856
  -1.92414402  6.70383630  7.16709264
   2.25423649  6.41784948  7.24271298
   7.02618545  1.54704862  6.70434945
   5.18842614 10.57286102 12.19622966
   6.71299336  9.60950859  1.60967991
  -5.12167708 10.36643314 12.83416406
   8.62271179  2.92054854  3.04317455
   4.89931541  5.16136303  6.70292863
   4.56804085  2.84216988  2.55627087
   2.34383718  8.88266367 11.47201342
   0.26769678 10.07267275  7.37153479
   9.20040047  4.92667176  6.91743784
   0.24300228  2.28260881 12.21380673
   2.04894719  1.17706886  2.19332012
   6.96250982  6.42506210  2.63845966
  11.15273867  3.57133888  2.21939665
  -2.36679132 10.93464853 11.94087817
  -1.86644818  3.67863037 11.42434512
  11.52467703  4.00993822  7.04437912
   4.64747471  7.54064657  7.31272717
   4.96180009  0.10575576  6.88145597
   4.65992498  7.93513780 11.27694079
   4.68003310  8.10119424  2.51185536
   4.23224231  0.08128657  2.74479371
  -4.26082184  7.60433101  6.89536589
   2.28152107  3.65138098 11.75412357
   2.30615585  3.92767560  2.62325096
   3.00610464 11.61655761 11.43283248
   8.80021019  8.10348822  2.89005875
   2.34294260 11.47710496  6.98182563
   2.60977703  3.96853823  7.08767858
  -4.12191956  8.18816035 11.70384030
   9.51181587  0.75553666  1.92799928
  -0.16044536  2.87790587  1.97420394
   0.21663101 10.78328149 11.47247878
  -2.29636639  6.11640351 11.38817738
   0.30106194  4.89765310  7.19846116
   2.50555617  9.03051806  7.18277946
   4.76131274  2.57492257  6.86650643
   7.19978980  8.49954741 12.17704315
   4.25600817 10.52307369  1.67728187
   2.50011980  1.26437007 12.24079586
   9.31940245  5.66579865  2.60311897
   6.89988242  6.62976539  7.00166500
   6.95920490  0.99398126  2.43565950
  -2.40049833  9.12883111  7.45726985
   2.68795477  6.41128600 11.47596509
   4.25280479  5.37657718  2.88966981
  11.73704493  1.35351027 12.14570174
  -4.52398113 10.39788611  1.92812942
   9.66950394  2.50912467  6.48738430
  -1.65031125  3.00446855 13.96660530
  -1.44657963 11.04379978  9.46853016
  -1.31866254  4.93210516  9.39293499
   3.05683557  7.67867358  9.40077288
   5.41083750  1.39667008  4.80145385
   4.88263315  8.56297823 14.04505338
   3.49793187  0.25507749  0.38976449
  10.42324947  4.26431691  4.85293054
   5.33679879  6.95490922  4.99498107
  -3.24727778  7.43075294  9.14789178
   1.82113432  4.94576585  9.22726383
   3.61287194  3.78254104  4.71950971
  10.42380746  0.09179051 13.87596532
   8.81742851  8.36851501  0.09060601
   8.70253971  0.69406460  4.44380284
   1.99901367 10.39323139  9.19256418
   1.82011948  2.88546393 14.07810987
   8.33144297  6.51599250  4.71814982
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   76955

 maximum and minimum number of plane-waves per node :      1928     1919

 maximum number of plane-waves:     76955
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      46683.99 KBytes
  max/ min on nodes  :       1746.71       1029.32


 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    56589. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7391. kBytes
   fftplans  :       1695. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10083. kBytes
 
     INWAV:  cpu time      2.9733: real time      2.9877
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 166155 points

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


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


 Maximum index for non-local projection operator          416
 Maximum index for augmentation-charges          349 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0033: real time      0.0033


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




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


    POTLOK:  cpu time      0.5268: real time      0.5289
    SETDIJ:  cpu time      1.7449: real time      1.7493
    TRIAL :  cpu time      3.7542: real time      3.7673
    CORREC:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      6.0356: real time      6.0556

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.1005173E+04  (-0.2144765E-02)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.1981684 magnetization       0.0250539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.81960747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89813860
  PAW double counting   =     84755.04988179   -92187.71220038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.77327349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17327654 eV

  energy without entropy =    -1005.17327654  energy(sigma->0) =    -1005.17327654


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




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


    TRIAL :  cpu time      3.2579: real time      3.2657
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2593: real time      3.2671

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.6704954E-03  (-0.6704959E-03)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.1981684 magnetization       0.0250539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.81960747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89813860
  PAW double counting   =     84755.04988179   -92187.71220038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.77394398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17394704 eV

  energy without entropy =    -1005.17394704  energy(sigma->0) =    -1005.17394704


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




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


    TRIAL :  cpu time      3.5799: real time      3.5884
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.5808: real time      3.5897

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.1142114E-03  (-0.1142113E-03)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.1981684 magnetization       0.0250539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.81960747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89813860
  PAW double counting   =     84755.04988179   -92187.71220038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.77405819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17406125 eV

  energy without entropy =    -1005.17406125  energy(sigma->0) =    -1005.17406125


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




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


    TRIAL :  cpu time      2.6142: real time      2.6204
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6153: real time      2.6219

 eigenvalue-minimisations  :  2420
 total energy-change (2. order) :-0.2623773E-04  (-0.2623871E-04)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.1981684 magnetization       0.0250539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.81960747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89813860
  PAW double counting   =     84755.04988179   -92187.71220038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.77408443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17408748 eV

  energy without entropy =    -1005.17408748  energy(sigma->0) =    -1005.17408748


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




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


    TRIAL :  cpu time      2.1057: real time      2.1108
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      2.2488: real time      2.2545

 eigenvalue-minimisations  :  1830
 total energy-change (2. order) :-0.5596215E-05  (-0.5594570E-05)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2401950 magnetization       0.0252753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.81960747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89813860
  PAW double counting   =     84755.04988179   -92187.71220038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.77409003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17409308 eV

  energy without entropy =    -1005.17409308  energy(sigma->0) =    -1005.17409308


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




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


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.7923: real time      1.7966
    TRIAL :  cpu time      2.0898: real time      2.0960
    CORREC:  cpu time     13.1588: real time     13.1914
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time     17.6560: real time     17.7008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3025130E-03  (-0.1665809E-03)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2402902 magnetization       0.0252786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.00716472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90156665
  PAW double counting   =     84747.92159530   -92182.27531051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.89886673
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17439559 eV

  energy without entropy =    -1005.17439559  energy(sigma->0) =    -1005.17439559


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




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


    POTLOK:  cpu time      0.5124: real time      0.5136
    SETDIJ:  cpu time      1.8871: real time      1.8916
    TRIAL :  cpu time      1.8798: real time      1.8845
    CORREC:  cpu time     12.9088: real time     12.9404
    CHARGE:  cpu time      0.1752: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time     17.3641: real time     17.4069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1873817E-04  (-0.1413065E-03)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2404324 magnetization       0.0252839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.04013032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90279759
  PAW double counting   =     84747.96180360   -92182.32853271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.85413690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17441433 eV

  energy without entropy =    -1005.17441433  energy(sigma->0) =    -1005.17441433


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




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


    POTLOK:  cpu time      0.4716: real time      0.4727
    SETDIJ:  cpu time      1.8481: real time      1.8525
    TRIAL :  cpu time      2.0321: real time      2.0373
    CORREC:  cpu time     12.6921: real time     12.7232
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time     17.1883: real time     17.2305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2728547E-04  (-0.1078054E-03)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2406291 magnetization       0.0252918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.09167860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90471635
  PAW double counting   =     84748.02492096   -92182.41162779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.78455695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17444162 eV

  energy without entropy =    -1005.17444162  energy(sigma->0) =    -1005.17444162


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




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


    POTLOK:  cpu time      0.4449: real time      0.4460
    SETDIJ:  cpu time      1.8422: real time      1.8466
    TRIAL :  cpu time      1.9436: real time      1.9485
    CORREC:  cpu time     12.9833: real time     13.0151
    CHARGE:  cpu time      0.1772: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time     17.3922: real time     17.4353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3651329E-04  (-0.6535591E-04)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2408608 magnetization       0.0253031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.16938105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90759409
  PAW double counting   =     84748.12069688   -92182.53657378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.68059870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17447813 eV

  energy without entropy =    -1005.17447813  energy(sigma->0) =    -1005.17447813


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




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5080: real time      0.5092
    SETDIJ:  cpu time      1.8287: real time      1.8331
    TRIAL :  cpu time      1.8318: real time      1.8364
    CORREC:  cpu time      3.1903: real time      3.1981
    CHARGE:  cpu time      0.1681: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      7.5277: real time      7.5465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4213306E-04  (-0.1477135E-04)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2409571 magnetization       0.0253113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.27923118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91162643
  PAW double counting   =     84748.25777248   -92182.71244866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.53602375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17452026 eV

  energy without entropy =    -1005.17452026  energy(sigma->0) =    -1005.17452026


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




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5262: real time      0.5275
    SETDIJ:  cpu time      1.8532: real time      1.8576
    TRIAL :  cpu time      1.8239: real time      1.8285
    CORREC:  cpu time      3.1589: real time      3.1666
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.5086: real time      7.5270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2335288E-04  (-0.7413176E-05)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2409660 magnetization       0.0253164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.35763567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91445144
  PAW double counting   =     84748.35813960   -92182.83690552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.43637790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17454362 eV

  energy without entropy =    -1005.17454362  energy(sigma->0) =    -1005.17454362


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.8742: real time      1.8786
    TRIAL :  cpu time      1.9282: real time      1.9330
    CORREC:  cpu time      3.1607: real time      3.1685
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5782: real time      7.5969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145998E-04  (-0.4402622E-05)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2409413 magnetization       0.0253197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.40494572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91611600
  PAW double counting   =     84748.42060313   -92182.91133423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.37877867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17455508 eV

  energy without entropy =    -1005.17455508  energy(sigma->0) =    -1005.17455508


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5275: real time      0.5288
    SETDIJ:  cpu time      1.8615: real time      1.8660
    TRIAL :  cpu time      1.9652: real time      1.9737
    CORREC:  cpu time      3.2522: real time      3.2602
    EDDIAG:  cpu time      0.4979: real time      0.4994
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      8.2465: real time      8.2707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6595001E-05  (-0.2914603E-05)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2409032 magnetization       0.0253221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.56004754
  Ewald energy   TEWEN  =     -3424.65310473
  -Hartree energ DENC   =    -66177.43656502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91720111
  PAW double counting   =     84748.46360069   -92182.96072556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.34185730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17456167 eV

  energy without entropy =    -1005.17456167  energy(sigma->0) =    -1005.17456167


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


  average scaling for gradient   0.5343


 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 -86.4272       2 -54.2312       3 -52.7529       4 -55.0274       5 -55.0602
       6 -50.7237       7 -51.9794       8 -52.4159       9 -50.2972      10-103.8363
      11-104.7184      12-103.9755      13-105.2606      14-106.2132      15-105.1352
      16-105.3945      17-106.4092      18-105.6871      19-105.1331      20-105.6239
      21-105.4531      22-104.1522      23-105.9512      24 -85.3324      25 -85.3902
      26 -86.4181      27 -84.6469      28 -85.6161      29 -85.5965      30 -84.8761
      31 -83.9516      32 -86.6816      33 -85.5415      34 -85.1813      35 -84.4676
      36 -86.0289      37 -86.3626      38-126.5023      39-122.8801      40-125.6833
      41-125.1569      42-127.4546      43-125.4966      44-125.6319      45-123.3920
      46-122.4857      47-124.7142      48-127.3321      49-125.5893      50-125.5541
      51-125.4409      52-125.1718      53-126.3948      54-124.4078      55-125.0778
      56-124.1827      57-122.6788      58-126.4443      59-125.2294      60-127.2357
      61-125.2844      62-125.3588      63-123.6722      64-124.3981      65-124.9884
      66-125.4287      67-125.2892      68-125.7459      69-124.3791      70-125.5370
      71-127.3731      72-122.5502      73-126.4841      74-124.1328      75-123.1438
      76-124.9752      77-126.3930      78-126.8033      79-126.6988      80-122.7179
      81-126.1400      82-124.7646      83-124.7658      84-126.1383      85-123.8673
      86-124.9352      87-125.8153      88-125.5979      89-126.8133      90-124.1427
      91-125.2613      92-125.5990      93-122.9573      94-125.6559      95-127.0128
      96-125.4256      97-123.6054      98-124.0962      99-125.0688     100-126.1148
     101-124.5930     102-126.6268     103-126.9291     104-127.4041     105-122.2826
     106-124.0309     107-125.6298     108-125.4057     109-125.0394
 
 
 
 E-fermi :   1.9119     XC(G=0):  -6.6232     alpha+bet : -6.0979

 Fermi energy:         1.9118708019

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0164      1.00000
      2    -140.9756      1.00000
      3    -140.1812      1.00000
      4    -138.6826      1.00000
      5    -138.3439      1.00000
      6    -137.9131      1.00000
      7    -136.6576      1.00000
      8    -136.2300      1.00000
      9    -113.7603      1.00000
     10    -107.2318      1.00000
     11    -107.0363      1.00000
     12    -106.7730      1.00000
     13    -106.5120      1.00000
     14    -106.4491      1.00000
     15    -106.2714      1.00000
     16    -106.2176      1.00000
     17    -106.0837      1.00000
     18    -105.9569      1.00000
     19    -105.9566      1.00000
     20    -105.5408      1.00000
     21    -104.9742      1.00000
     22    -104.7978      1.00000
     23    -104.6583      1.00000
     24     -95.2543      1.00000
     25     -95.2395      1.00000
     26     -95.2144      1.00000
     27     -95.2137      1.00000
     28     -95.1980      1.00000
     29     -95.1710      1.00000
     30     -94.4184      1.00000
     31     -94.4030      1.00000
     32     -94.3738      1.00000
     33     -92.9543      1.00000
     34     -92.8948      1.00000
     35     -92.8391      1.00000
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     52     -66.9545      1.00000
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     55     -66.7519      1.00000
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    519       9.6561      0.00000
    520       9.6963      0.00000
 Fermi energy:         1.9118708019

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0159      1.00000
      2    -140.9756      1.00000
      3    -140.1812      1.00000
      4    -138.6826      1.00000
      5    -138.3437      1.00000
      6    -137.9131      1.00000
      7    -136.6576      1.00000
      8    -136.2300      1.00000
      9    -113.7383      1.00000
     10    -107.2318      1.00000
     11    -107.0363      1.00000
     12    -106.7730      1.00000
     13    -106.5120      1.00000
     14    -106.4488      1.00000
     15    -106.2714      1.00000
     16    -106.2174      1.00000
     17    -106.0836      1.00000
     18    -105.9568      1.00000
     19    -105.9565      1.00000
     20    -105.5408      1.00000
     21    -104.9742      1.00000
     22    -104.7978      1.00000
     23    -104.6583      1.00000
     24     -95.2540      1.00000
     25     -95.2392      1.00000
     26     -95.2142      1.00000
     27     -95.2136      1.00000
     28     -95.1979      1.00000
     29     -95.1709      1.00000
     30     -94.4184      1.00000
     31     -94.4030      1.00000
     32     -94.3738      1.00000
     33     -92.9543      1.00000
     34     -92.8948      1.00000
     35     -92.8390      1.00000
     36     -92.6252      1.00000
     37     -92.5372      1.00000
     38     -92.5095      1.00000
     39     -92.2073      1.00000
     40     -92.0944      1.00000
     41     -92.0889      1.00000
     42     -90.8818      1.00000
     43     -90.8726      1.00000
     44     -90.8616      1.00000
     45     -90.4503      1.00000
     46     -90.4444      1.00000
     47     -90.4344      1.00000
     48     -69.6733      1.00000
     49     -69.6584      1.00000
     50     -69.5786      1.00000
     51     -66.9908      1.00000
     52     -66.9545      1.00000
     53     -66.9364      1.00000
     54     -66.7966      1.00000
     55     -66.7519      1.00000
     56     -66.7461      1.00000
     57     -66.5276      1.00000
     58     -66.4992      1.00000
     59     -66.4790      1.00000
     60     -66.2641      1.00000
     61     -66.2410      1.00000
     62     -66.2201      1.00000
     63     -66.2147      1.00000
     64     -66.1766      1.00000
     65     -66.1333      1.00000
     66     -66.0324      1.00000
     67     -66.0276      1.00000
     68     -65.9910      1.00000
     69     -65.9482      1.00000
     70     -65.9397      1.00000
     71     -65.8973      1.00000
     72     -65.8274      1.00000
     73     -65.8184      1.00000
     74     -65.7889      1.00000
     75     -65.7204      1.00000
     76     -65.6993      1.00000
     77     -65.6936      1.00000
     78     -65.6879      1.00000
     79     -65.6693      1.00000
     80     -65.6375      1.00000
     81     -65.3201      1.00000
     82     -65.2805      1.00000
     83     -65.2029      1.00000
     84     -64.7470      1.00000
     85     -64.7119      1.00000
     86     -64.6466      1.00000
     87     -64.5652      1.00000
     88     -64.5240      1.00000
     89     -64.4872      1.00000
     90     -64.4323      1.00000
     91     -64.3893      1.00000
     92     -64.3355      1.00000
     93     -26.1892      1.00000
     94     -26.0376      1.00000
     95     -25.7459      1.00000
     96     -25.2340      1.00000
     97     -25.0348      1.00000
     98     -25.0285      1.00000
     99     -24.9124      1.00000
    100     -24.8695      1.00000
    101     -24.7742      1.00000
    102     -24.5458      1.00000
    103     -24.3066      1.00000
    104     -24.2435      1.00000
    105     -23.9127      1.00000
    106     -23.8877      1.00000
    107     -23.8098      1.00000
    108     -23.7717      1.00000
    109     -23.7263      1.00000
    110     -23.3931      1.00000
    111     -23.3411      1.00000
    112     -23.3231      1.00000
    113     -23.1839      1.00000
    114     -23.1825      1.00000
    115     -23.1191      1.00000
    116     -23.0936      1.00000
    117     -23.0499      1.00000
    118     -22.9684      1.00000
    119     -22.8710      1.00000
    120     -22.8350      1.00000
    121     -22.8284      1.00000
    122     -22.5882      1.00000
    123     -22.4827      1.00000
    124     -22.4123      1.00000
    125     -22.2945      1.00000
    126     -22.2724      1.00000
    127     -22.2363      1.00000
    128     -22.2284      1.00000
    129     -22.1810      1.00000
    130     -22.1115      1.00000
    131     -22.0823      1.00000
    132     -22.0212      1.00000
    133     -21.9752      1.00000
    134     -21.9527      1.00000
    135     -21.9105      1.00000
    136     -21.8455      1.00000
    137     -21.8258      1.00000
    138     -21.7431      1.00000
    139     -21.6799      1.00000
    140     -21.5736      1.00000
    141     -21.5479      1.00000
    142     -21.4839      1.00000
    143     -21.4639      1.00000
    144     -21.3759      1.00000
    145     -21.2855      1.00000
    146     -21.2714      1.00000
    147     -21.0115      1.00000
    148     -20.9122      1.00000
    149     -20.8355      1.00000
    150     -20.7547      1.00000
    151     -20.6169      1.00000
    152     -20.4724      1.00000
    153     -20.3634      1.00000
    154     -20.2916      1.00000
    155     -20.0930      1.00000
    156     -19.9242      1.00000
    157     -19.8069      1.00000
    158     -19.6152      1.00000
    159     -19.2295      1.00000
    160     -19.0169      1.00000
    161     -18.9158      1.00000
    162     -18.8029      1.00000
    163     -18.6321      1.00000
    164     -18.4607      1.00000
    165     -14.7166      1.00000
    166     -14.5420      1.00000
    167     -13.8109      1.00000
    168     -13.5206      1.00000
    169     -13.3697      1.00000
    170     -12.7984      1.00000
    171     -12.5745      1.00000
    172     -12.4808      1.00000
    173     -12.3844      1.00000
    174     -12.1314      1.00000
    175     -11.8270      1.00000
    176     -11.7115      1.00000
    177     -11.5825      1.00000
    178     -11.3434      1.00000
    179     -11.3150      1.00000
    180     -11.2366      1.00000
    181     -11.1979      1.00000
    182     -11.0256      1.00000
    183     -10.7782      1.00000
    184     -10.7108      1.00000
    185     -10.5703      1.00000
    186     -10.5122      1.00000
    187     -10.3358      1.00000
    188     -10.2692      1.00000
    189     -10.1352      1.00000
    190     -10.0751      1.00000
    191      -9.9494      1.00000
    192      -9.9019      1.00000
    193      -9.8227      1.00000
    194      -9.7706      1.00000
    195      -9.7346      1.00000
    196      -9.6682      1.00000
    197      -9.6035      1.00000
    198      -9.4903      1.00000
    199      -9.3919      1.00000
    200      -9.3168      1.00000
    201      -9.2288      1.00000
    202      -9.1515      1.00000
    203      -9.0213      1.00000
    204      -8.9499      1.00000
    205      -8.9034      1.00000
    206      -8.8616      1.00000
    207      -8.8469      1.00000
    208      -8.7711      1.00000
    209      -8.7158      1.00000
    210      -8.6585      1.00000
    211      -8.5773      1.00000
    212      -8.5425      1.00000
    213      -8.4654      1.00000
    214      -8.4300      1.00000
    215      -8.3722      1.00000
    216      -8.3359      1.00000
    217      -8.2783      1.00000
    218      -8.0828      1.00000
    219      -8.0635      1.00000
    220      -8.0274      1.00000
    221      -7.9759      1.00000
    222      -7.9373      1.00000
    223      -7.8200      1.00000
    224      -7.7395      1.00000
    225      -7.7166      1.00000
    226      -7.6291      1.00000
    227      -7.5937      1.00000
    228      -7.5137      1.00000
    229      -7.4474      1.00000
    230      -7.4010      1.00000
    231      -7.3872      1.00000
    232      -7.3206      1.00000
    233      -7.2380      1.00000
    234      -7.2023      1.00000
    235      -7.1831      1.00000
    236      -7.1276      1.00000
    237      -7.1013      1.00000
    238      -7.0100      1.00000
    239      -6.9844      1.00000
    240      -6.9328      1.00000
    241      -6.8720      1.00000
    242      -6.7513      1.00000
    243      -6.7415      1.00000
    244      -6.7245      1.00000
    245      -6.7031      1.00000
    246      -6.6491      1.00000
    247      -6.5731      1.00000
    248      -6.5411      1.00000
    249      -6.4773      1.00000
    250      -6.4279      1.00000
    251      -6.3961      1.00000
    252      -6.3443      1.00000
    253      -6.2938      1.00000
    254      -6.2632      1.00000
    255      -6.2473      1.00000
    256      -6.2027      1.00000
    257      -6.1787      1.00000
    258      -6.1532      1.00000
    259      -6.1081      1.00000
    260      -6.0760      1.00000
    261      -6.0520      1.00000
    262      -6.0343      1.00000
    263      -6.0015      1.00000
    264      -5.9811      1.00000
    265      -5.9483      1.00000
    266      -5.9108      1.00000
    267      -5.8816      1.00000
    268      -5.8618      1.00000
    269      -5.8143      1.00000
    270      -5.8029      1.00000
    271      -5.7682      1.00000
    272      -5.7255      1.00000
    273      -5.7008      1.00000
    274      -5.6812      1.00000
    275      -5.6769      1.00000
    276      -5.5964      1.00000
    277      -5.5711      1.00000
    278      -5.5573      1.00000
    279      -5.5272      1.00000
    280      -5.5142      1.00000
    281      -5.4730      1.00000
    282      -5.4358      1.00000
    283      -5.4136      1.00000
    284      -5.3782      1.00000
    285      -5.3472      1.00000
    286      -5.3204      1.00000
    287      -5.2908      1.00000
    288      -5.2579      1.00000
    289      -5.2373      1.00000
    290      -5.2318      1.00000
    291      -5.1922      1.00000
    292      -5.1864      1.00000
    293      -5.1791      1.00000
    294      -5.1426      1.00000
    295      -5.1174      1.00000
    296      -5.1029      1.00000
    297      -5.0622      1.00000
    298      -5.0245      1.00000
    299      -4.9934      1.00000
    300      -4.9813      1.00000
    301      -4.9665      1.00000
    302      -4.9335      1.00000
    303      -4.9317      1.00000
    304      -4.9104      1.00000
    305      -4.8796      1.00000
    306      -4.8412      1.00000
    307      -4.8007      1.00000
    308      -4.7715      1.00000
    309      -4.7154      1.00000
    310      -4.6973      1.00000
    311      -4.6272      1.00000
    312      -4.6143      1.00000
    313      -4.5733      1.00000
    314      -4.5527      1.00000
    315      -4.5315      1.00000
    316      -4.5011      1.00000
    317      -4.4869      1.00000
    318      -4.4535      1.00000
    319      -4.4242      1.00000
    320      -4.3804      1.00000
    321      -4.3631      1.00000
    322      -4.3319      1.00000
    323      -4.2861      1.00000
    324      -4.2400      1.00000
    325      -4.2140      1.00000
    326      -4.1998      1.00000
    327      -4.1692      1.00000
    328      -4.1537      1.00000
    329      -4.1342      1.00000
    330      -4.1020      1.00000
    331      -4.0229      1.00000
    332      -3.9954      1.00000
    333      -3.9496      1.00000
    334      -3.9276      1.00000
    335      -3.8820      1.00000
    336      -3.8290      1.00000
    337      -3.8150      1.00000
    338      -3.8017      1.00000
    339      -3.7774      1.00000
    340      -3.7608      1.00000
    341      -3.7447      1.00000
    342      -3.7275      1.00000
    343      -3.6602      1.00000
    344      -3.6447      1.00000
    345      -3.5776      1.00000
    346      -3.5413      1.00000
    347      -3.5271      1.00000
    348      -3.4921      1.00000
    349      -3.4499      1.00000
    350      -3.3458      1.00000
    351      -3.2906      1.00000
    352      -3.2862      1.00000
    353      -3.2410      1.00000
    354      -3.2351      1.00000
    355      -3.2211      1.00000
    356      -3.1934      1.00000
    357      -3.1350      1.00000
    358      -3.1138      1.00000
    359      -3.0711      1.00000
    360      -3.0260      1.00000
    361      -2.9061      1.00000
    362      -2.8642      1.00000
    363      -2.8349      1.00000
    364      -2.7668      1.00000
    365      -2.7528      1.00000
    366      -2.7305      1.00000
    367      -2.6848      1.00000
    368      -2.6730      1.00000
    369      -2.5603      1.00000
    370      -2.5204      1.00000
    371      -2.4637      1.00000
    372      -2.3287      1.00000
    373      -2.2915      1.00000
    374      -2.1572      1.00000
    375      -1.8128      1.00000
    376      -1.6708      1.00000
    377      -1.6403      1.00000
    378      -1.4532      1.00000
    379      -1.2787      1.00000
    380      -1.1348      1.00000
    381      -0.2067      1.00000
    382      -0.2035      1.00000
    383      -0.1553      1.00000
    384      -0.0632      1.00000
    385       0.0853      1.00000
    386       2.4828      0.00000
    387       3.3875      0.00000
    388       4.0650      0.00000
    389       4.4673      0.00000
    390       4.5267      0.00000
    391       4.5836      0.00000
    392       4.7153      0.00000
    393       4.7738      0.00000
    394       5.0407      0.00000
    395       5.0989      0.00000
    396       5.1966      0.00000
    397       5.2405      0.00000
    398       5.3548      0.00000
    399       5.3881      0.00000
    400       5.4679      0.00000
    401       5.5270      0.00000
    402       5.5560      0.00000
    403       5.6483      0.00000
    404       5.6754      0.00000
    405       5.7532      0.00000
    406       5.7927      0.00000
    407       5.8172      0.00000
    408       5.8580      0.00000
    409       5.9421      0.00000
    410       5.9867      0.00000
    411       6.0444      0.00000
    412       6.0717      0.00000
    413       6.1257      0.00000
    414       6.1862      0.00000
    415       6.2902      0.00000
    416       6.3113      0.00000
    417       6.3435      0.00000
    418       6.3620      0.00000
    419       6.3986      0.00000
    420       6.4257      0.00000
    421       6.4602      0.00000
    422       6.5207      0.00000
    423       6.5957      0.00000
    424       6.6496      0.00000
    425       6.6662      0.00000
    426       6.6916      0.00000
    427       6.7770      0.00000
    428       6.8243      0.00000
    429       6.8265      0.00000
    430       6.8796      0.00000
    431       6.8942      0.00000
    432       6.9456      0.00000
    433       7.0042      0.00000
    434       7.0269      0.00000
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    436       7.1174      0.00000
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    447       7.4399      0.00000
    448       7.4987      0.00000
    449       7.5065      0.00000
    450       7.5380      0.00000
    451       7.5480      0.00000
    452       7.5637      0.00000
    453       7.6105      0.00000
    454       7.6430      0.00000
    455       7.6696      0.00000
    456       7.6783      0.00000
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    458       7.7510      0.00000
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    460       7.8050      0.00000
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    477       8.2789      0.00000
    478       8.3106      0.00000
    479       8.3452      0.00000
    480       8.3728      0.00000
    481       8.4107      0.00000
    482       8.4414      0.00000
    483       8.4605      0.00000
    484       8.4982      0.00000
    485       8.5146      0.00000
    486       8.5355      0.00000
    487       8.5738      0.00000
    488       8.5942      0.00000
    489       8.6154      0.00000
    490       8.6488      0.00000
    491       8.6997      0.00000
    492       8.7239      0.00000
    493       8.7810      0.00000
    494       8.7978      0.00000
    495       8.8467      0.00000
    496       8.8748      0.00000
    497       8.8997      0.00000
    498       8.9288      0.00000
    499       8.9711      0.00000
    500       9.0298      0.00000
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    502       9.0954      0.00000
    503       9.1400      0.00000
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    505       9.1818      0.00000
    506       9.2213      0.00000
    507       9.2514      0.00000
    508       9.2712      0.00000
    509       9.2877      0.00000
    510       9.3540      0.00000
    511       9.3882      0.00000
    512       9.4342      0.00000
    513       9.4721      0.00000
    514       9.4850      0.00000
    515       9.4995      0.00000
    516       9.5352      0.00000
    517       9.5763      0.00000
    518       9.6275      0.00000
    519       9.6662      0.00000
    520       9.7128      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
-79.978  16.013 -16.279  -0.031   0.060   0.037  -0.027   0.054
 16.013   3.730  -6.568   0.003  -0.011   0.000   0.002  -0.011
-16.279  -6.568  15.449  -0.003   0.013   0.003  -0.001  -0.002
 -0.031   0.003  -0.003 -73.086  -0.013  -0.025 -63.724  -0.010
  0.060  -0.011   0.013  -0.013 -73.138  -0.014  -0.010 -63.767
  0.037   0.000   0.003  -0.025  -0.014 -73.080  -0.024  -0.014
 -0.027   0.002  -0.001 -63.724  -0.010  -0.024 -55.616  -0.008
  0.054  -0.011  -0.002  -0.010 -63.767  -0.014  -0.008 -55.651
  0.031   0.002   0.007  -0.024  -0.014 -63.718  -0.021  -0.014
 -0.011   0.006  -0.007   8.695  -0.011   0.002   5.108  -0.010
  0.054   0.004  -0.053  -0.011   8.652   0.012  -0.010   5.075
 -0.009  -0.019   0.049   0.002   0.012   8.687   0.010   0.014
 -0.031  -0.004  -0.022   0.021  -0.001  -0.031   0.021  -0.001
 -0.013   0.005  -0.007   0.056  -0.026  -0.001   0.048  -0.022
 -0.036   0.009  -0.038   0.013   0.068  -0.009   0.012   0.060
 -0.017  -0.007   0.011  -0.001   0.021   0.058  -0.001   0.019
  0.005   0.003   0.003   0.017   0.001   0.017   0.012   0.001
 -0.000  -0.005   0.067  -0.001   0.001  -0.001  -0.000   0.001
  0.016  -0.004  -0.005  -0.050   0.019   0.001  -0.046   0.016
  0.021  -0.011   0.054  -0.005  -0.045  -0.005  -0.005  -0.045
 -0.000   0.004   0.022   0.001  -0.016  -0.048   0.001  -0.011
  0.006  -0.000  -0.022  -0.029   0.001  -0.008  -0.022   0.001
  0.022   0.029  -0.015  -0.022   0.000   0.030  -0.025   0.000
 -0.016  -0.001  -0.001   0.042  -0.009   0.000   0.038  -0.006
 -0.016   0.018  -0.013  -0.003   0.025   0.019  -0.004   0.020
  0.016   0.009  -0.010   0.000   0.005   0.035   0.000   0.002
 -0.011  -0.008   0.004   0.033  -0.003  -0.006   0.033  -0.003
 -0.015  -0.003   0.040   0.003   0.002  -0.011   0.002   0.002
 -0.000  -0.000  -0.001  -0.008  -0.008   0.004  -0.007  -0.006
  0.002   0.000  -0.006   0.001  -0.001   0.001   0.002  -0.001
  0.005   0.001  -0.013  -0.002  -0.004   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.005  -0.000   0.001  -0.004
  0.001   0.000  -0.002   0.001   0.002  -0.006   0.001   0.001
 -0.003  -0.001   0.008   0.006   0.001   0.002   0.003   0.001
  0.023   0.022   0.001   0.002  -0.006   0.016  -0.000  -0.005
  0.002   0.001  -0.003   0.018   0.023  -0.005   0.018   0.023
 -0.001  -0.002   0.001  -0.003   0.008   0.005  -0.002   0.007
 -0.007  -0.007  -0.002   0.001   0.022  -0.016   0.002   0.020
  0.005   0.007  -0.003   0.005   0.008  -0.005   0.003   0.008
 -0.003  -0.002   0.004  -0.009  -0.004   0.011  -0.008  -0.004
  0.006   0.005  -0.003  -0.009  -0.003  -0.006  -0.012  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.946  15.997 -16.293  -0.039   0.069   0.046  -0.034   0.059
 15.997   3.750  -6.503   0.007  -0.016  -0.004   0.007  -0.013
-16.293  -6.503  15.812  -0.019   0.002   0.038  -0.010   0.005
 -0.039   0.007  -0.019 -73.096  -0.006  -0.014 -63.734  -0.005
  0.069  -0.016   0.002  -0.006 -73.051  -0.014  -0.005 -63.705
  0.046  -0.004   0.038  -0.014  -0.014 -73.097  -0.020  -0.013
 -0.034   0.007  -0.010 -63.734  -0.005  -0.020 -55.622  -0.005
  0.059  -0.013   0.005  -0.005 -63.705  -0.013  -0.005 -55.603
  0.042  -0.005   0.019  -0.020  -0.013 -63.731  -0.022  -0.011
 -0.031  -0.001   0.019   8.630   0.000   0.060   5.054   0.001
  0.051   0.003   0.023   0.000   8.728  -0.001   0.001   5.158
  0.029  -0.008  -0.045   0.060  -0.001   8.597   0.068   0.002
 -0.021  -0.034   0.035   0.030   0.001  -0.051   0.024   0.000
 -0.006  -0.001   0.003   0.059  -0.023   0.001   0.051  -0.020
  0.026  -0.034   0.040   0.020   0.085  -0.021   0.017   0.076
 -0.016  -0.001  -0.003   0.001   0.011   0.062   0.000   0.008
  0.001   0.009  -0.009   0.007   0.002   0.019   0.003   0.002
 -0.040   0.015   0.086  -0.020  -0.001   0.028  -0.019  -0.001
  0.004   0.000  -0.001  -0.051   0.019  -0.001  -0.043   0.018
 -0.070   0.018   0.067  -0.017  -0.063   0.016  -0.015  -0.055
  0.008  -0.001   0.012  -0.001  -0.009  -0.052  -0.001  -0.010
  0.014  -0.004  -0.024  -0.020  -0.001  -0.017  -0.016  -0.001
  0.093   0.047  -0.025   0.032   0.002  -0.018   0.028   0.002
 -0.001   0.000  -0.001   0.023  -0.019   0.002   0.020  -0.016
  0.105   0.035  -0.011   0.018   0.022  -0.025   0.017   0.015
  0.000   0.008  -0.002   0.002   0.025   0.022   0.002   0.023
 -0.026  -0.012   0.005   0.032  -0.000   0.035   0.034  -0.001
 -0.012  -0.001   0.028   0.012   0.000  -0.031   0.009  -0.000
 -0.000  -0.000   0.001  -0.002  -0.015  -0.001  -0.001  -0.011
  0.000  -0.000   0.001  -0.019  -0.001   0.012  -0.014  -0.001
  0.004   0.001  -0.009   0.002  -0.013   0.002   0.002  -0.009
 -0.002  -0.000   0.002   0.012  -0.004  -0.024   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.003  -0.003   0.001   0.002
 -0.003  -0.000   0.006   0.025  -0.001   0.001   0.019  -0.001
  0.025   0.013   0.012  -0.024   0.002   0.052  -0.025   0.002
  0.001   0.002  -0.000   0.004   0.016   0.007   0.004   0.022
 -0.001   0.003  -0.002   0.024   0.002  -0.026   0.029   0.002
 -0.009  -0.005  -0.005  -0.005  -0.002  -0.003  -0.005   0.006
  0.006  -0.002   0.007  -0.026   0.014   0.035  -0.027   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.010  -0.002  -0.004
  0.006   0.003   0.002  -0.042   0.002   0.004  -0.048   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.046  -0.000   0.044  -0.241   0.072  -0.047   0.259  -0.078   0.000  -0.007   0.004   0.200  -0.001   0.130   0.046
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.044   0.001   2.470   0.044  -0.337  -0.523  -0.048   0.360   0.014   0.001  -0.009   0.104  -0.066   0.023  -0.011
  0.001  -0.241   0.001   0.044   2.197  -0.182  -0.048  -0.229   0.196   0.001   0.008  -0.006   0.000  -0.016   0.059   0.024
  0.001   0.072  -0.003  -0.337  -0.182   2.773   0.360   0.196  -0.849  -0.009  -0.006   0.023  -0.184  -0.009  -0.073  -0.032
  0.001  -0.047  -0.001  -0.523  -0.048   0.360   0.584   0.051  -0.384  -0.015  -0.001   0.010  -0.113   0.071  -0.026   0.012
 -0.001   0.259  -0.001  -0.048  -0.229   0.196   0.051   0.268  -0.210  -0.002  -0.007   0.006  -0.000   0.018  -0.065  -0.025
 -0.001  -0.078   0.002   0.360   0.196  -0.849  -0.384  -0.210   0.934   0.010   0.006  -0.024   0.201   0.010   0.080   0.034
  0.000   0.000   0.000   0.014   0.001  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.001   0.008  -0.006  -0.001  -0.007   0.006   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.004  -0.000  -0.009  -0.006   0.023   0.010   0.006  -0.024  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.200  -0.000   0.104   0.000  -0.184  -0.113  -0.000   0.201   0.003   0.000  -0.006   1.948   0.006  -0.032  -0.011
 -0.000  -0.001   0.000  -0.066  -0.016  -0.009   0.071   0.018   0.010  -0.001  -0.000  -0.000   0.006   1.999   0.001  -0.002
  0.000   0.130  -0.000   0.023   0.059  -0.073  -0.026  -0.065   0.080   0.001   0.003  -0.002  -0.032   0.001   1.972  -0.007
  0.000   0.046  -0.000  -0.011   0.024  -0.032   0.012  -0.025   0.034  -0.000  -0.000  -0.000  -0.011  -0.002  -0.007   1.997
 -0.000  -0.050   0.000  -0.161   0.006   0.016   0.175  -0.007  -0.018  -0.005   0.000  -0.000   0.018  -0.003   0.009   0.003
  0.001  -0.020  -0.000  -0.033  -0.006   0.052   0.036   0.007  -0.057  -0.001  -0.000   0.001  -0.001  -0.001   0.000   0.002
 -0.000   0.004  -0.000   0.009   0.002  -0.001  -0.009  -0.003   0.001   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.013  -0.000  -0.016  -0.010   0.036   0.018   0.011  -0.039  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.002
  0.000  -0.010   0.000  -0.001  -0.005   0.004   0.002   0.006  -0.005  -0.000  -0.000   0.000   0.002   0.003   0.002  -0.009
 -0.000   0.009   0.000   0.024  -0.000  -0.022  -0.025   0.000   0.024   0.001  -0.000  -0.001  -0.002  -0.001  -0.001  -0.000
  0.000  -0.003  -0.000  -0.005  -0.001   0.007   0.005   0.001  -0.008  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.001   0.005   0.002   0.001  -0.005  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.002  -0.000  -0.014  -0.008   0.032   0.013   0.008  -0.028  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.004   0.008  -0.006  -0.003  -0.005   0.005   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000   0.000  -0.004  -0.001  -0.001
 -0.001  -0.002   0.000   0.001   0.009  -0.005  -0.001  -0.007   0.004   0.000   0.000  -0.000  -0.001  -0.001  -0.004  -0.000
  0.001  -0.004  -0.000  -0.011  -0.001   0.023   0.010   0.002  -0.021  -0.000  -0.000   0.001  -0.001  -0.001   0.003  -0.004
 -0.000  -0.000  -0.000  -0.003  -0.002   0.003   0.003   0.001  -0.002  -0.000  -0.000   0.000   0.000   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.003   0.005   0.002  -0.004  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   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   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.587  -0.001  -0.112  -0.294   0.375   0.122   0.319  -0.408  -0.003  -0.009   0.012  -0.130  -0.017  -0.149   0.023
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.112   0.000   0.045   0.048  -0.076  -0.053  -0.051   0.086   0.001   0.002  -0.002   0.073  -0.039   0.029  -0.004
  0.000  -0.294   0.001   0.048   0.140  -0.161  -0.051  -0.148   0.174   0.002   0.005  -0.005   0.028  -0.008   0.001   0.036
  0.000   0.375  -0.001  -0.076  -0.161   0.232   0.086   0.174  -0.257  -0.002  -0.005   0.007  -0.085  -0.010  -0.093  -0.024
  0.000   0.122  -0.000  -0.053  -0.051   0.086   0.061   0.055  -0.098  -0.002  -0.002   0.003  -0.080   0.043  -0.032   0.005
 -0.000   0.319  -0.001  -0.051  -0.148   0.174   0.055   0.156  -0.188  -0.002  -0.004   0.006  -0.030   0.009  -0.001  -0.039
 -0.000  -0.408   0.001   0.086   0.174  -0.257  -0.098  -0.188   0.285   0.003   0.005  -0.008   0.093   0.011   0.101   0.026
 -0.000  -0.003   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.008  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.130   0.001   0.073   0.028  -0.085  -0.080  -0.030   0.093   0.003   0.001  -0.003   0.016   0.007   0.024  -0.004
 -0.000  -0.017   0.000  -0.039  -0.008  -0.010   0.043   0.009   0.011  -0.001  -0.000  -0.000   0.007  -0.007   0.003   0.001
 -0.001  -0.149   0.001   0.029   0.001  -0.093  -0.032  -0.001   0.101   0.001  -0.000  -0.003   0.024   0.003   0.021  -0.002
  0.000   0.023  -0.000  -0.004   0.036  -0.024   0.005  -0.039   0.026  -0.000   0.001  -0.001  -0.004   0.001  -0.002  -0.008
  0.000   0.029  -0.000  -0.012  -0.002   0.048   0.013   0.003  -0.053  -0.000  -0.000   0.002  -0.001  -0.003  -0.005   0.002
 -0.000   0.012  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000   0.006  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.009   0.003   0.007  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.007   0.000   0.001   0.003  -0.004  -0.002  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.001   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.001  -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   0.000
  0.001   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.005   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.008  -0.000  -0.004   0.000
 -0.000  -0.001  -0.000   0.001  -0.002  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.003  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.000  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.003   0.000   0.001  -0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.000  -0.001  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.005   0.003
 -0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.001   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  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2651: real time      0.2658
    STRESS:  cpu time      2.7452: real time      2.7524
    FORCOR:  cpu time      0.4158: real time      0.4171
    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   992.56005   992.56005   992.56005
  Ewald    3154.41710  -383.47059 -6195.94473  -362.98028   -24.04044 -1783.31993
  Hartree 25735.57269 22763.32239 17678.56408  -368.14250   -16.86277 -1724.08707
  E(xc)   -4580.42729 -4580.40003 -4579.36595    -0.03672     0.16811    -0.26870
  Local  -44265.85092-37765.62789-26874.04553   728.74144    39.64880  3508.89372
  n-local   441.89509   427.07234   416.49636     1.53093    -1.52117     1.75492
  augment  3755.62736  3756.66396  3760.30543     0.93868     0.09826    -0.81662
  Kinetic 14768.35641 14792.42597 14801.13635     0.09145     2.34571    -2.84900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.15049     2.54620    -0.29394     0.14301    -0.16350    -0.69269
  in kB       1.49400     1.76891    -0.20421     0.09935    -0.11359    -0.48123
  external pressure =        1.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2306.20
      direct lattice vectors                 reciprocal lattice vectors
    13.892476821  0.138371546  0.035845649     0.071564320  0.041839369  0.000138332
    -6.823006291 11.670774063 -0.101332883    -0.000850270  0.085192867  0.000672095
     0.037671951 -0.111194652 14.142388527    -0.000187481  0.000504376  0.070713879

  length of vectors
    13.893212149 13.519269597 14.142875828     0.082897551  0.085199761  0.070715926


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.253E+03 -.143E+03 0.502E+03   -.256E+03 0.141E+03 -.492E+03   0.402E+01 0.164E+01 -.100E+02
   0.198E+03 -.656E+02 0.328E+03   -.198E+03 0.694E+02 -.321E+03   -.995E+00 -.395E+01 -.725E+01
   -.630E+02 -.270E+03 -.211E+03   0.659E+02 0.279E+03 0.218E+03   -.296E+01 -.894E+01 -.720E+01
   -.158E+03 -.189E+03 0.161E+03   0.158E+03 0.191E+03 -.159E+03   0.257E+00 -.249E+01 -.164E+01
   0.252E+03 0.190E+03 -.286E+03   -.250E+03 -.193E+03 0.285E+03   -.180E+01 0.252E+01 0.114E+01
   -.296E+02 -.296E+03 -.221E+03   0.273E+02 0.296E+03 0.221E+03   0.215E+01 0.980E-01 -.562E-01
   0.349E+03 0.429E+02 -.194E+03   -.340E+03 -.520E+02 0.192E+03   -.879E+01 0.890E+01 0.226E+01
   -.128E+03 0.595E+03 0.257E+03   0.118E+03 -.592E+03 -.248E+03   0.989E+01 -.370E+01 -.884E+01
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 -----------------------------------------------------------------------------------------------
   -.301E+02 -.979E+01 0.338E+02   -.192E-11 0.853E-13 -.441E-12   0.303E+02 0.970E+01 -.338E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.92714      4.01393      3.20110         0.059277     -0.084900      0.586428
     -1.32508      2.57502     12.47743        -0.118426     -0.176920      0.139294
     12.28574      2.84261      1.44226        -0.017314      0.208120     -0.037207
      3.11960      7.69059      7.81499        -0.251090     -0.005972     -0.071693
      4.01927      3.86307      6.27247         0.239333     -0.018726     -0.313553
     -1.26366     10.37950     10.94575        -0.142067     -0.022086     -0.209575
      5.21880      9.12185      1.39693        -0.103821     -0.190572     -0.049892
      8.38245      1.34671      3.03244        -0.253894     -0.821425     -0.029877
      8.66269      8.87833     12.74520         0.160997      0.125833      0.244904
     -3.74925     11.36466     12.79155         0.127227      0.340897      0.002130
      5.60044      8.82171     12.50692        -0.199582      0.103773     -0.056626
      8.38192      9.17057      1.52793         0.207052     -0.043101      0.034311
      1.50189      2.72045      1.64765        -0.121508     -0.288151      0.050596
     -1.39753      5.14129      7.67164        -0.077292     -0.193039      0.182116
      9.89193      4.12967      3.18908        -0.243658     -0.197264      0.061105
      5.35196      1.32565      3.05499         1.271689     -0.050058     -0.072197
      1.71441      5.07554     10.97973         0.046518     -0.147213      0.144978
      8.64711      1.16593      6.12905        -0.061225     -0.139313     -1.081527
     -1.40378     10.48784      7.87626         0.130847     -0.029946      0.366380
      5.32446      6.69243      3.21361         0.310216      0.465280      0.088899
      1.75408     10.45542     10.92647         0.228926      0.108873      0.116058
     -2.76595      7.76214     10.82799        -0.031227     -0.095687      0.027531
      8.56465      6.48700      6.40814         0.298945     -0.326067      0.075415
     -1.36230      5.06564     10.90052         0.055961      0.143850     -0.090842
      5.57946      1.34429      6.28468         0.074526     -0.107637      0.164777
      5.50953      6.57400      6.43028         0.143918      0.078110      0.022449
     -2.95500      7.73715      7.69700        -0.129414     -0.009109     -0.088868
      3.72864      3.97984      3.15380         0.032998      0.010679     -0.553633
      3.20356      7.74752     10.97920         0.026886      0.002529      0.004155
     10.18626      3.92241      6.31275         0.030799      0.038732     -0.078951
      3.01328      0.03202      1.81437        -0.231711      0.086453     -0.057599
      1.69633      5.04082      7.73102        -0.178744      0.118265      0.068406
      1.72271     10.30514      7.71226        -0.187197      0.151483     -0.042410
      1.76025      2.49763     12.61393         0.219649      0.190313     -0.236436
      8.37594      6.70250      3.20201         0.043143     -0.190436      0.076390
      4.20761     11.68128     12.32294         0.168724      0.177216     -0.446586
     10.75965      0.23949      1.28273         0.442029     -0.294869     -0.120500
     11.96174      1.18274      1.42938        -0.346256     -0.566791     -0.047470
     -1.37089      8.75870     10.77196         0.108003      0.078487      0.008226
      0.05592      5.26878     11.43233        -0.021446      0.019367      0.065347
     -1.92414      6.70384      7.16709        -0.003618      0.065136     -0.054937
      2.25424      6.41785      7.24271         0.136799      0.172065      0.002564
      7.02619      1.54705      6.70435        -0.158220      0.035281      0.061586
      5.18843     10.57286     12.19623         0.173516     -0.250450     -0.016593
      6.71299      9.60951      1.60968        -0.161477      0.050480      0.008482
     -5.12168     10.36643     12.83416        -0.221619     -0.318021     -0.014625
      8.62271      2.92055      3.04317         0.197799      1.349012     -0.035638
      4.89932      5.16136      6.70293        -0.034434      0.007123      0.006738
      4.56804      2.84217      2.55627        -0.319485      0.745839      0.228721
      2.34384      8.88266     11.47201        -0.025347     -0.011158      0.002067
      0.26770     10.07267      7.37153         0.109177      0.009322      0.010970
      9.20040      4.92667      6.91744        -0.277072      0.298462      0.127160
      0.24300      2.28261     12.21381        -0.116506     -0.013114     -0.037444
      2.04895      1.17707      2.19332         0.096317     -0.023881     -0.003205
      6.96251      6.42506      2.63846        -0.293030     -0.108236      0.006665
     11.15274      3.57134      2.21940         0.089595      0.033939     -0.010224
     -2.36679     10.93465     11.94088         0.076189     -0.038129     -0.023309
     -1.86645      3.67863     11.42435        -0.040692     -0.200064      0.073147
     11.52468      4.00994      7.04438         0.329875      0.078131      0.194351
      4.64747      7.54065      7.31273         0.190535     -0.094798     -0.122577
      4.96180      0.10576      6.88146        -0.053030      0.269009     -0.169235
      4.65992      7.93514     11.27694         0.022015     -0.020629     -0.064746
      4.68003      8.10119      2.51186         0.104146      0.204066     -0.203043
      4.23224      0.08129      2.74479        -0.397959     -0.392216     -0.147021
     -4.26082      7.60433      6.89537         0.018431     -0.011860      0.011371
      2.28152      3.65138     11.75412        -0.093255     -0.037414      0.053537
      2.30616      3.92768      2.62325         0.443467      0.055753      0.187217
      3.00610     11.61656     11.43283        -0.228795     -0.105783     -0.175764
      8.80021      8.10349      2.89006         0.045285      0.345008     -0.085630
      2.34294     11.47710      6.98183         0.026437     -0.330221      0.230226
      2.60978      3.96854      7.08768        -0.293640      0.012965      0.125278
     -4.12192      8.18816     11.70384         0.004677     -0.003109     -0.018537
      9.51182      0.75554      1.92800        -0.065930      0.026824     -0.034195
     -0.16045      2.87791      1.97420         0.075996      0.010685      0.025256
      0.21663     10.78328     11.47248        -0.031756      0.032848      0.106548
     -2.29637      6.11640     11.38818        -0.073115      0.124027      0.060936
      0.30106      4.89765      7.19846         0.150170     -0.081296     -0.033377
      2.50556      9.03052      7.18278         0.061795     -0.102161     -0.020003
      4.76131      2.57492      6.86651         0.031337     -0.098757     -0.000957
      7.19979      8.49955     12.17704         0.084790     -0.025459     -0.109421
      4.25601     10.52307      1.67728        -0.128653      0.486885     -0.144500
      2.50012      1.26437     12.24080         0.028370     -0.130430      0.021830
      9.31940      5.66580      2.60312         0.173153     -0.063068      0.000684
      6.89988      6.62977      7.00166        -0.280291     -0.002224     -0.019644
      6.95920      0.99398      2.43566        -1.068465      0.153135      0.103396
     -2.40050      9.12883      7.45727        -0.038351     -0.060138     -0.031460
      2.68795      6.41129     11.47597         0.002332      0.023186     -0.003793
      4.25280      5.37658      2.88967        -0.255464     -0.637706     -0.040350
     11.73704      1.35351     12.14570         0.103723      0.129187     -0.011908
     -4.52398     10.39789      1.92813         0.098166      0.004121      0.014573
      9.66950      2.50912      6.48738        -0.054708     -0.133321      0.115450
     -1.65031      3.00447     13.96661         0.062894      0.000903     -0.122524
     -1.44658     11.04380      9.46853         0.022787     -0.057904     -0.151494
     -1.31866      4.93211      9.39293         0.015306      0.022400     -0.301361
      3.05684      7.67867      9.40077        -0.019386     -0.020581      0.157981
      5.41084      1.39667      4.80145        -0.068554      0.008644     -0.205000
      4.88263      8.56298     14.04505         0.055419      0.048619      0.242782
      3.49793      0.25508      0.38976         0.071925     -0.002554      0.085550
     10.42325      4.26432      4.85293        -0.001670      0.012309     -0.363698
      5.33680      6.95491      4.99498        -0.028154     -0.046547     -0.023488
     -3.24728      7.43075      9.14789        -0.009849     -0.018352      0.019557
      1.82113      4.94577      9.22726         0.030886     -0.048274     -0.151457
      3.61287      3.78254      4.71951         0.049048      0.011662      0.294097
     10.42381      0.09179     13.87597        -0.087771      0.033803      0.840513
      8.81743      8.36852      0.09061        -0.026688      0.016768     -0.179509
      8.70254      0.69406      4.44380         0.078693      0.118449      1.030769
      1.99901     10.39323      9.19256         0.007252     -0.002759     -0.125271
      1.82012      2.88546     14.07811        -0.020401      0.014275     -0.026535
      8.33144      6.51599      4.71815        -0.002706      0.031318     -0.011983
 -----------------------------------------------------------------------------------
    total drift:                                0.243670     -0.094402     -0.053625


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.17456167 eV

  energy  without entropy=    -1005.17456167  energy(sigma->0) =    -1005.17456167
 


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


    POTLOK:  cpu time      2.3007: real time      2.3062


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


 stress matrix after NEB project (eV)
      2.15049      0.14301     -0.69269
      0.14301      2.54620     -0.16320
     -0.69312     -0.16350     -0.29394
  FORCES: max atom, RMS     1.363901    0.395543
  FORCE total and by dimension    4.129586    1.349012
  Stress total and by dimension    3.499803    2.546198


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


    WAVPRE:  cpu time     13.0266: real time     13.1074
    FEWALD:  cpu time      0.0020: real time      0.0021
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46591.65 KBytes
  max/ min on nodes  :       1744.97       1027.62

    ORTHCH:  cpu time      0.1588: real time      0.1591
    POTLOK:  cpu time      2.4134: real time      2.4191
    EDDIAG:  cpu time      0.5340: real time      0.5355
     LOOP+:  cpu time    141.9300: real time    142.3427


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




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


    TRIAL :  cpu time      3.1480: real time      3.1555
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1567: real time      3.1642

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) : 0.3669754E+01  (-0.3514743E+02)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2409032 magnetization       0.0253221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66141.46967341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.97001647
  PAW double counting   =     84748.49521087   -92182.99582827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21788.01279234
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50480138 eV

  energy without entropy =    -1001.50480138  energy(sigma->0) =    -1001.50480138


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




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


    TRIAL :  cpu time      3.6314: real time      3.6402
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6329: real time      3.6419

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.3256686E+01  (-0.3256628E+01)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2409032 magnetization       0.0253221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66141.46967341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.97001647
  PAW double counting   =     84748.49521087   -92182.99582827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21791.26947794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.76148698 eV

  energy without entropy =    -1004.76148698  energy(sigma->0) =    -1004.76148698


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




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


    TRIAL :  cpu time      3.2695: real time      3.2775
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2703: real time      3.2789

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.1806823E+00  (-0.1806818E+00)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2409032 magnetization       0.0253221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66141.46967341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.97001647
  PAW double counting   =     84748.49521087   -92182.99582827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21791.45016029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94216933 eV

  energy without entropy =    -1004.94216933  energy(sigma->0) =    -1004.94216933


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




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


    TRIAL :  cpu time      3.5377: real time      3.5462
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5387: real time      3.5475

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.3749268E-01  (-0.3749264E-01)
 number of electron     770.9999949 magnetization       1.0000002
 augmentation part      164.2409032 magnetization       0.0253221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66141.46967341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.97001647
  PAW double counting   =     84748.49521087   -92182.99582827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21791.48765297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.97966201 eV

  energy without entropy =    -1004.97966201  energy(sigma->0) =    -1004.97966201


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




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


    TRIAL :  cpu time      3.2546: real time      3.2624
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      3.3983: real time      3.4064

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.1044770E-01  (-0.1044770E-01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1816573 magnetization       0.0295374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66141.46967341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.97001647
  PAW double counting   =     84748.49521087   -92182.99582827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21791.49810067
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.99010971 eV

  energy without entropy =    -1004.99010971  energy(sigma->0) =    -1004.99010971


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




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


    POTLOK:  cpu time      0.4442: real time      0.4452
    SETDIJ:  cpu time      1.7812: real time      1.7855
    TRIAL :  cpu time      1.9076: real time      1.9124
    CORREC:  cpu time     12.8080: real time     12.8394
    CHARGE:  cpu time      0.1624: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time     17.1041: real time     17.1464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7855663E+00  (-0.1759567E-01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1626736 magnetization       0.0292970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66221.95644989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.13828008
  PAW double counting   =     84636.05722067   -92065.54572619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.40613342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.20454346 eV

  energy without entropy =    -1004.20454346  energy(sigma->0) =    -1004.20454346


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




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


    POTLOK:  cpu time      0.4852: real time      0.4863
    SETDIJ:  cpu time      1.8423: real time      1.8467
    TRIAL :  cpu time      1.8226: real time      1.8271
    CORREC:  cpu time     12.8216: real time     12.8530
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time     17.1215: real time     17.1637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2398125E-01  (-0.1039258E+00)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1553689 magnetization       0.0292614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66217.30625565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.92792223
  PAW double counting   =     84633.91041279   -92061.71185425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21726.55701511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.22852471 eV

  energy without entropy =    -1004.22852471  energy(sigma->0) =    -1004.22852471


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




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


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.8363: real time      1.8407
    TRIAL :  cpu time      1.8264: real time      1.8310
    CORREC:  cpu time     12.9985: real time     13.0303
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time     17.2680: real time     17.3103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2405712E-01  (-0.1950460E+00)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1557168 magnetization       0.0294243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66214.30681569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.76259083
  PAW double counting   =     84635.56049764   -92062.97337061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.80374928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.25258183 eV

  energy without entropy =    -1004.25258183  energy(sigma->0) =    -1004.25258183


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




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


    POTLOK:  cpu time      0.4460: real time      0.4470
    SETDIJ:  cpu time      1.8534: real time      1.8578
    TRIAL :  cpu time      1.9058: real time      1.9106
    CORREC:  cpu time     12.8317: real time     12.8632
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time     17.1798: real time     17.2220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3581762E-01  (-0.1548243E+00)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1411094 magnetization       0.0294765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66212.12771764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.60062826
  PAW double counting   =     84641.14909868   -92069.20141935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.21725469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.28839945 eV

  energy without entropy =    -1004.28839945  energy(sigma->0) =    -1004.28839945


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




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


    POTLOK:  cpu time      0.4472: real time      0.4483
    SETDIJ:  cpu time      1.8459: real time      1.8503
    TRIAL :  cpu time      1.9461: real time      1.9510
    CORREC:  cpu time     13.0238: real time     13.0574
    CHARGE:  cpu time      0.1763: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time     17.4402: real time     17.4849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5118098E-01  (-0.2493914E-01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1567518 magnetization       0.0300501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66206.58590906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26938434
  PAW double counting   =     84647.05328506   -92074.77695815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.80764792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.33958043 eV

  energy without entropy =    -1004.33958043  energy(sigma->0) =    -1004.33958043


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




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


    POTLOK:  cpu time      0.5195: real time      0.5207
    SETDIJ:  cpu time      1.8416: real time      1.8460
    TRIAL :  cpu time      1.8247: real time      1.8293
    CORREC:  cpu time      3.2210: real time      3.2289
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.5688: real time      7.5878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5832279E-01  (-0.9728714E-01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.0610268 magnetization       0.0295800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66206.27313782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.09208567
  PAW double counting   =     84663.86292072   -92094.92048078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21733.66755629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.39790321 eV

  energy without entropy =    -1004.39790321  energy(sigma->0) =    -1004.39790321


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




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


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8418: real time      1.8461
    TRIAL :  cpu time      1.8346: real time      1.8392
    CORREC:  cpu time      3.1987: real time      3.2065
    CHARGE:  cpu time      0.1704: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      7.5070: real time      7.5256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9749491E-01  (-0.6719902E-01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.0703873 magnetization       0.0306705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66181.28145794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76012802
  PAW double counting   =     84673.57780348   -92099.35257604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21762.70756092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.49539812 eV

  energy without entropy =    -1004.49539812  energy(sigma->0) =    -1004.49539812


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




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


    POTLOK:  cpu time      0.5268: real time      0.5280
    SETDIJ:  cpu time      1.8573: real time      1.8618
    TRIAL :  cpu time      1.8999: real time      1.9046
    CORREC:  cpu time     12.8245: real time     12.8559
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time     17.2530: real time     17.2956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6738173E-01  (-0.8784571E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.0594762 magnetization       0.0303854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66175.49025131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16224507
  PAW double counting   =     84706.15280544   -92136.81644335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21763.07940099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.56277985 eV

  energy without entropy =    -1004.56277985  energy(sigma->0) =    -1004.56277985


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




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


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.8279: real time      1.8322
    TRIAL :  cpu time      1.8526: real time      1.8573
    CORREC:  cpu time      3.2017: real time      3.2095
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.4890: real time      7.5076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177930E-01  (-0.1403723E-01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.0926055 magnetization       0.0306952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66171.34771966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.04660036
  PAW double counting   =     84691.38742839   -92119.45376540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.71536813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.57455915 eV

  energy without entropy =    -1004.57455915  energy(sigma->0) =    -1004.57455915


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




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


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8815: real time      1.8859
    TRIAL :  cpu time      1.8275: real time      1.8321
    CORREC:  cpu time      3.2629: real time      3.2709
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.5812: real time      7.6001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449427E-01  (-0.1026138E-01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1280051 magnetization       0.0311275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66174.48922742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24278702
  PAW double counting   =     84679.87830912   -92108.67606790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21766.05311952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.58905342 eV

  energy without entropy =    -1004.58905342  energy(sigma->0) =    -1004.58905342


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




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


    POTLOK:  cpu time      0.5189: real time      0.5201
    SETDIJ:  cpu time      1.8449: real time      1.8509
    TRIAL :  cpu time      1.9965: real time      2.0023
    CORREC:  cpu time      3.3219: real time      3.3301
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.8267: real time      7.8484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054234E-01  (-0.2563179E-02)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1446978 magnetization       0.0312912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.49418746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46707453
  PAW double counting   =     84679.48016698   -92110.47906115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.08185396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.59959577 eV

  energy without entropy =    -1004.59959577  energy(sigma->0) =    -1004.59959577


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




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


    POTLOK:  cpu time      0.4479: real time      0.4490
    SETDIJ:  cpu time      1.8355: real time      1.8399
    TRIAL :  cpu time      1.9504: real time      1.9553
    CORREC:  cpu time      3.3037: real time      3.3117
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.6808: real time      7.6998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2521626E-02  (-0.4529570E-02)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1636596 magnetization       0.0313018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66181.63709764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55130637
  PAW double counting   =     84681.10888402   -92113.19567955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.93779589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60211740 eV

  energy without entropy =    -1004.60211740  energy(sigma->0) =    -1004.60211740


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




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


    POTLOK:  cpu time      0.4523: real time      0.4534
    SETDIJ:  cpu time      1.8433: real time      1.8476
    TRIAL :  cpu time      1.8713: real time      1.8762
    CORREC:  cpu time      3.2264: real time      3.2343
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.5366: real time      7.5553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4694564E-02  (-0.4819019E-02)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1676377 magnetization       0.0310820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66182.50051829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57359499
  PAW double counting   =     84682.34102982   -92115.00394212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.52524164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60681196 eV

  energy without entropy =    -1004.60681196  energy(sigma->0) =    -1004.60681196


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




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


    POTLOK:  cpu time      0.4505: real time      0.4515
    SETDIJ:  cpu time      1.8391: real time      1.8434
    TRIAL :  cpu time      1.8478: real time      1.8525
    CORREC:  cpu time      3.3216: real time      3.3297
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.6228: real time      7.6414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4734150E-02  (-0.1622401E-02)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1659471 magnetization       0.0310047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66180.42309680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47675284
  PAW double counting   =     84681.52007412   -92113.31071507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.38282649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61154611 eV

  energy without entropy =    -1004.61154611  energy(sigma->0) =    -1004.61154611


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




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


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8543: real time      1.8587
    TRIAL :  cpu time      1.9531: real time      1.9580
    CORREC:  cpu time      3.1972: real time      3.2050
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.6055: real time      7.6242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599780E-02  (-0.2186367E-02)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1712098 magnetization       0.0311499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.15811144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41913308
  PAW double counting   =     84681.45677105   -92112.71387027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.12533359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61314589 eV

  energy without entropy =    -1004.61314589  energy(sigma->0) =    -1004.61314589


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




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


    POTLOK:  cpu time      0.4500: real time      0.4510
    SETDIJ:  cpu time      1.8679: real time      1.8724
    TRIAL :  cpu time      1.9054: real time      1.9102
    CORREC:  cpu time      3.2669: real time      3.2749
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.6331: real time      7.6520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2360019E-02  (-0.2788228E-02)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1828572 magnetization       0.0314886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.15231660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40496150
  PAW double counting   =     84684.41644839   -92115.86937860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.92348588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61550591 eV

  energy without entropy =    -1004.61550591  energy(sigma->0) =    -1004.61550591


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




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


    POTLOK:  cpu time      0.4526: real time      0.4537
    SETDIJ:  cpu time      1.8327: real time      1.8371
    TRIAL :  cpu time      2.0042: real time      2.0092
    CORREC:  cpu time      3.2130: real time      3.2209
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.6455: real time      7.6643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2910237E-02  (-0.1817231E-02)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1850623 magnetization       0.0317126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66180.51887027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44283333
  PAW double counting   =     84690.02273248   -92122.40342153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.66995544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61841615 eV

  energy without entropy =    -1004.61841615  energy(sigma->0) =    -1004.61841615


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




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


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      1.8355: real time      1.8399
    TRIAL :  cpu time      1.8732: real time      1.8779
    CORREC:  cpu time      3.3605: real time      3.3722
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.6674: real time      7.6900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1878966E-02  (-0.9780720E-03)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1799766 magnetization       0.0317509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66180.77128859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44574673
  PAW double counting   =     84693.15208216   -92125.77358601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.18151470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62029511 eV

  energy without entropy =    -1004.62029511  energy(sigma->0) =    -1004.62029511


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




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


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8400: real time      1.8444
    TRIAL :  cpu time      1.9866: real time      1.9915
    CORREC:  cpu time      3.1956: real time      3.2034
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.6205: real time      7.6393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001803E-02  (-0.8184627E-03)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1754376 magnetization       0.0316962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66180.07102853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41740656
  PAW double counting   =     84693.75804757   -92126.02903402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.20495378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62129691 eV

  energy without entropy =    -1004.62129691  energy(sigma->0) =    -1004.62129691


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




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


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.8659: real time      1.8703
    TRIAL :  cpu time      2.0175: real time      2.0228
    CORREC:  cpu time      3.2755: real time      3.2836
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.7584: real time      7.7779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8404223E-03  (-0.7939554E-03)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1752848 magnetization       0.0316412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.79273871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40792996
  PAW double counting   =     84694.21185516   -92126.28050175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.67694728
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62213734 eV

  energy without entropy =    -1004.62213734  energy(sigma->0) =    -1004.62213734


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




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


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.8528: real time      1.8571
    TRIAL :  cpu time      1.8781: real time      1.8828
    CORREC:  cpu time      3.2003: real time      3.2082
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.5311: real time      7.5495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7845052E-03  (-0.5470035E-03)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1759277 magnetization       0.0316285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66180.37286723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43283565
  PAW double counting   =     84695.18829423   -92127.48754643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.89190335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62292184 eV

  energy without entropy =    -1004.62292184  energy(sigma->0) =    -1004.62292184


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




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


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.8414: real time      1.8458
    TRIAL :  cpu time      1.9991: real time      2.0041
    CORREC:  cpu time      3.3362: real time      3.3444
    CHARGE:  cpu time      0.1741: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      7.8077: real time      7.8270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4897453E-03  (-0.5118207E-03)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1746213 magnetization       0.0315923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66180.56772795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44318503
  PAW double counting   =     84695.17872221   -92127.62268053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.56317564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62341159 eV

  energy without entropy =    -1004.62341159  energy(sigma->0) =    -1004.62341159


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




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


    POTLOK:  cpu time      0.4746: real time      0.4757
    SETDIJ:  cpu time      1.8417: real time      1.8461
    TRIAL :  cpu time      1.8883: real time      1.8930
    CORREC:  cpu time      3.1939: real time      3.2018
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.5419: real time      7.5607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2923177E-03  (-0.6398497E-03)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1783741 magnetization       0.0315788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.64918964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41232123
  PAW double counting   =     84693.35142276   -92125.57062297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.67590056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62370390 eV

  energy without entropy =    -1004.62370390  energy(sigma->0) =    -1004.62370390


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




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


    POTLOK:  cpu time      0.4514: real time      0.4525
    SETDIJ:  cpu time      1.8615: real time      1.8659
    TRIAL :  cpu time      1.9540: real time      1.9589
    CORREC:  cpu time      3.2305: real time      3.2384
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.6417: real time      7.6606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6357425E-03  (-0.1708131E-03)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1792220 magnetization       0.0315816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.95172515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42400339
  PAW double counting   =     84693.47236177   -92125.94222606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.13501888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62433965 eV

  energy without entropy =    -1004.62433965  energy(sigma->0) =    -1004.62433965


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




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


    POTLOK:  cpu time      0.4510: real time      0.4521
    SETDIJ:  cpu time      1.8474: real time      1.8518
    TRIAL :  cpu time      1.9150: real time      1.9198
    CORREC:  cpu time      3.2111: real time      3.2190
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.5684: real time      7.5873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1706869E-03  (-0.3106341E-03)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1804556 magnetization       0.0316162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.83901553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41968441
  PAW double counting   =     84693.17794902   -92125.66073948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.23065404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62451033 eV

  energy without entropy =    -1004.62451033  energy(sigma->0) =    -1004.62451033


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




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


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.8571: real time      1.8615
    TRIAL :  cpu time      1.9725: real time      1.9775
    CORREC:  cpu time      3.3386: real time      3.3467
    CHARGE:  cpu time      0.1622: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.7838: real time      7.8031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2995897E-03  (-0.1612927E-03)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1828855 magnetization       0.0317199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.30720465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39944668
  PAW double counting   =     84692.03937184   -92124.45468513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.81000395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62480992 eV

  energy without entropy =    -1004.62480992  energy(sigma->0) =    -1004.62480992


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




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


    POTLOK:  cpu time      0.4974: real time      0.4989
    SETDIJ:  cpu time      1.8503: real time      1.8547
    TRIAL :  cpu time      1.8386: real time      1.8432
    CORREC:  cpu time      3.1865: real time      3.1944
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.5163: real time      7.5354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1650925E-03  (-0.9946569E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1847564 magnetization       0.0318170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.31808056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40035943
  PAW double counting   =     84691.61915800   -92124.15771546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.67696172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62497502 eV

  energy without entropy =    -1004.62497502  energy(sigma->0) =    -1004.62497502


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




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


    POTLOK:  cpu time      0.4502: real time      0.4512
    SETDIJ:  cpu time      1.8573: real time      1.8617
    TRIAL :  cpu time      1.8996: real time      1.9044
    CORREC:  cpu time      3.1880: real time      3.1958
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.5406: real time      7.5590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064412E-03  (-0.8353740E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1854010 magnetization       0.0318315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.45315231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40627033
  PAW double counting   =     84691.44139951   -92124.10861117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.41925310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62508146 eV

  energy without entropy =    -1004.62508146  energy(sigma->0) =    -1004.62508146


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




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


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.8459: real time      1.8503
    TRIAL :  cpu time      1.9470: real time      1.9518
    CORREC:  cpu time      3.2088: real time      3.2166
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.5981: real time      7.6168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9465708E-04  (-0.8361259E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1850050 magnetization       0.0317823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.46281756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40772717
  PAW double counting   =     84691.13146148   -92123.84411456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.36569794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62517611 eV

  energy without entropy =    -1004.62517611  energy(sigma->0) =    -1004.62517611


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




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


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.8839: real time      1.8883
    TRIAL :  cpu time      1.9848: real time      1.9897
    CORREC:  cpu time      3.3337: real time      3.3419
    CHARGE:  cpu time      0.1832: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time      7.8413: real time      7.8608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9229439E-04  (-0.7341698E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1842747 magnetization       0.0317171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.34079363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40428270
  PAW double counting   =     84690.67033911   -92123.35176615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.51559571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62526841 eV

  energy without entropy =    -1004.62526841  energy(sigma->0) =    -1004.62526841


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




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


    POTLOK:  cpu time      0.5000: real time      0.5012
    SETDIJ:  cpu time      1.8353: real time      1.8396
    TRIAL :  cpu time      1.8535: real time      1.8582
    CORREC:  cpu time      3.2080: real time      3.2158
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.5399: real time      7.5589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8073957E-04  (-0.5843314E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1842883 magnetization       0.0316772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.21102795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40027574
  PAW double counting   =     84690.21408138   -92122.84974027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.68720333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62534915 eV

  energy without entropy =    -1004.62534915  energy(sigma->0) =    -1004.62534915


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




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


    POTLOK:  cpu time      0.4721: real time      0.4733
    SETDIJ:  cpu time      1.8408: real time      1.8451
    TRIAL :  cpu time      1.9609: real time      1.9658
    CORREC:  cpu time      3.2323: real time      3.2402
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.6648: real time      7.6839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6342855E-04  (-0.5698928E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1851532 magnetization       0.0315900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.21818275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40070814
  PAW double counting   =     84689.97358329   -92122.62970787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.66007868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62541258 eV

  energy without entropy =    -1004.62541258  energy(sigma->0) =    -1004.62541258


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




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


    POTLOK:  cpu time      0.4659: real time      0.4671
    SETDIJ:  cpu time      1.8595: real time      1.8639
    TRIAL :  cpu time      1.8999: real time      1.9046
    CORREC:  cpu time      3.1926: real time      3.2004
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.5612: real time      7.5800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5873127E-04  (-0.5502524E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1864526 magnetization       0.0314316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.29449953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40265200
  PAW double counting   =     84689.84984863   -92122.58256530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.50917240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62547131 eV

  energy without entropy =    -1004.62547131  energy(sigma->0) =    -1004.62547131


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




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


    POTLOK:  cpu time      0.4543: real time      0.4554
    SETDIJ:  cpu time      1.8429: real time      1.8472
    TRIAL :  cpu time      2.0504: real time      2.0554
    CORREC:  cpu time      3.3648: real time      3.3730
    CHARGE:  cpu time      0.1766: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      7.8898: real time      7.9092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5303878E-04  (-0.4891500E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1878911 magnetization       0.0312595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.29320319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40072335
  PAW double counting   =     84689.66770942   -92122.48263530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.42638391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62552435 eV

  energy without entropy =    -1004.62552435  energy(sigma->0) =    -1004.62552435


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




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


    POTLOK:  cpu time      0.5313: real time      0.5326
    SETDIJ:  cpu time      1.8936: real time      1.8981
    TRIAL :  cpu time      1.8389: real time      1.8435
    CORREC:  cpu time      3.1792: real time      3.1869
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5964: real time      7.6153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5042843E-04  (-0.3684651E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1890444 magnetization       0.0311538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66179.14981359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39299233
  PAW double counting   =     84689.36588775   -92122.24042194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.50248461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62557478 eV

  energy without entropy =    -1004.62557478  energy(sigma->0) =    -1004.62557478


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




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


    POTLOK:  cpu time      0.4721: real time      0.4732
    SETDIJ:  cpu time      1.8607: real time      1.8651
    TRIAL :  cpu time      1.8284: real time      1.8329
    CORREC:  cpu time      3.2404: real time      3.2483
    CHARGE:  cpu time      0.1486: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.5513: real time      7.5698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3734809E-04  (-0.3016697E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1904046 magnetization       0.0311040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66178.98818437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38517712
  PAW double counting   =     84689.10505271   -92122.01447879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.62144409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62561212 eV

  energy without entropy =    -1004.62561212  energy(sigma->0) =    -1004.62561212


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




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


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      1.8824: real time      1.8868
    TRIAL :  cpu time      1.9406: real time      1.9454
    CORREC:  cpu time      3.1789: real time      3.1867
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.6157: real time      7.6346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3176584E-04  (-0.2133975E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1916748 magnetization       0.0311081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66178.87636092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37957817
  PAW double counting   =     84688.92541639   -92121.88717109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.67537172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62564389 eV

  energy without entropy =    -1004.62564389  energy(sigma->0) =    -1004.62564389


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




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


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      2.0396: real time      2.0445
    TRIAL :  cpu time      1.9882: real time      1.9951
    CORREC:  cpu time      3.2416: real time      3.2495
    CHARGE:  cpu time      0.1837: real time      0.1842
    --------------------------------------------
      LOOP:  cpu time      7.9105: real time      7.9324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2255090E-04  (-0.1288295E-04)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1918668 magnetization       0.0311309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66178.85980920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37817138
  PAW double counting   =     84688.87650367   -92121.90176175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.62703583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62566644 eV

  energy without entropy =    -1004.62566644  energy(sigma->0) =    -1004.62566644


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




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


    POTLOK:  cpu time      0.4870: real time      0.4882
    SETDIJ:  cpu time      1.8740: real time      1.8785
    TRIAL :  cpu time      1.8252: real time      1.8297
    CORREC:  cpu time      3.2419: real time      3.2498
    CHARGE:  cpu time      0.1687: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      7.5979: real time      7.6168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382863E-04  (-0.8916526E-05)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1920259 magnetization       0.0311610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66178.88480725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37923410
  PAW double counting   =     84688.90606737   -92121.94435439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.59008539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62568027 eV

  energy without entropy =    -1004.62568027  energy(sigma->0) =    -1004.62568027


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




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


    POTLOK:  cpu time      0.5240: real time      0.5253
    SETDIJ:  cpu time      1.8377: real time      1.8421
    TRIAL :  cpu time      1.8269: real time      1.8315
    CORREC:  cpu time      3.2150: real time      3.2229
    EDDIAG:  cpu time      0.4938: real time      0.4949
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      8.0503: real time      8.0703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9742813E-05  (-0.5681122E-05)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1920191 magnetization       0.0311795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.62899265
  Ewald energy   TEWEN  =     -3413.39756896
  -Hartree energ DENC   =    -66178.89700537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37986622
  PAW double counting   =     84688.92237777   -92121.96874950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.57044442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62569001 eV

  energy without entropy =    -1004.62569001  energy(sigma->0) =    -1004.62569001


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


  average scaling for gradient   0.1043


 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 -86.3966       2 -54.2764       3 -52.9327       4 -54.9028       5 -54.7212
       6 -50.7640       7 -51.9605       8 -53.2764       9 -50.1618      10-103.9503
      11-104.7788      12-103.9628      13-105.3387      14-106.1698      15-104.9937
      16-105.4390      17-106.5520      18-105.7365      19-105.2170      20-105.7115
      21-105.4998      22-104.1623      23-106.0082      24 -85.4822      25 -85.2521
      26 -86.2251      27 -84.6150      28 -85.2164      29 -85.5796      30 -85.1163
      31 -83.8168      32 -86.4692      33 -85.4362      34 -85.3077      35 -84.5752
      36 -86.3877      37 -86.1943      38-126.5184      39-122.8937      40-125.8113
      41-125.0771      42-127.3184      43-125.4603      44-125.8541      45-123.3150
      46-122.4581      47-124.7302      48-127.0499      49-125.4786      50-125.5496
      51-125.5030      52-125.3290      53-126.3635      54-124.4671      55-125.1274
      56-124.2422      57-122.7115      58-126.4096      59-125.3404      60-127.0106
      61-125.2518      62-125.3742      63-123.8041      64-124.1280      65-125.0381
      66-125.7362      67-125.1633      68-126.0652      69-124.3281      70-125.4865
      71-126.9315      72-122.4654      73-126.4303      74-124.2482      75-123.0826
      76-125.0797      77-126.3031      78-126.6370      79-126.4631      80-122.5439
      81-126.1814      82-124.8898      83-124.7964      84-126.0788      85-124.4994
      86-124.8925      87-125.8166      88-125.4185      89-127.2057      90-124.0571
      91-125.3234      92-125.7695      93-123.1155      94-125.7779      95-126.9278
      96-125.2537      97-123.6884      98-124.0762      99-125.1946     100-126.0341
     101-124.5589     102-126.5615     103-126.4680     104-127.3312     105-122.2899
     106-124.6201     107-125.5586     108-125.4159     109-125.1430
 
 
 
 E-fermi :   1.9103     XC(G=0):  -6.6158     alpha+bet : -6.0861

 Fermi energy:         1.9102897393

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8516      1.00000
      2    -140.6779      1.00000
      3    -140.2215      1.00000
      4    -139.2369      1.00000
      5    -138.8672      1.00000
      6    -137.8881      1.00000
      7    -136.6976      1.00000
      8    -136.0893      1.00000
      9    -113.7383      1.00000
     10    -107.3761      1.00000
     11    -106.9942      1.00000
     12    -106.8310      1.00000
     13    -106.5593      1.00000
     14    -106.5395      1.00000
     15    -106.3197      1.00000
     16    -106.2605      1.00000
     17    -106.1616      1.00000
     18    -106.0407      1.00000
     19    -105.8162      1.00000
     20    -105.6021      1.00000
     21    -104.9858      1.00000
     22    -104.7849      1.00000
     23    -104.7734      1.00000
     24     -95.0904      1.00000
     25     -95.0776      1.00000
     26     -95.0460      1.00000
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    520       9.6966      0.00000
 Fermi energy:         1.9102897393

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8516      1.00000
      2    -140.6776      1.00000
      3    -140.2215      1.00000
      4    -139.2368      1.00000
      5    -138.8671      1.00000
      6    -137.8880      1.00000
      7    -136.6976      1.00000
      8    -136.0893      1.00000
      9    -113.7027      1.00000
     10    -107.3761      1.00000
     11    -106.9941      1.00000
     12    -106.8310      1.00000
     13    -106.5593      1.00000
     14    -106.5391      1.00000
     15    -106.3197      1.00000
     16    -106.2604      1.00000
     17    -106.1615      1.00000
     18    -106.0406      1.00000
     19    -105.8160      1.00000
     20    -105.6020      1.00000
     21    -104.9858      1.00000
     22    -104.7849      1.00000
     23    -104.7734      1.00000
     24     -95.0904      1.00000
     25     -95.0776      1.00000
     26     -95.0459      1.00000
     27     -94.9184      1.00000
     28     -94.8967      1.00000
     29     -94.8763      1.00000
     30     -94.4611      1.00000
     31     -94.4414      1.00000
     32     -94.4132      1.00000
     33     -93.5118      1.00000
     34     -93.4476      1.00000
     35     -93.4123      1.00000
     36     -93.1442      1.00000
     37     -93.0795      1.00000
     38     -93.0211      1.00000
     39     -92.1866      1.00000
     40     -92.0665      1.00000
     41     -92.0608      1.00000
     42     -90.9231      1.00000
     43     -90.9127      1.00000
     44     -90.9032      1.00000
     45     -90.3081      1.00000
     46     -90.3060      1.00000
     47     -90.2937      1.00000
     48     -69.6387      1.00000
     49     -69.6274      1.00000
     50     -69.5380      1.00000
     51     -67.1336      1.00000
     52     -67.1002      1.00000
     53     -67.0820      1.00000
     54     -66.7532      1.00000
     55     -66.7103      1.00000
     56     -66.7046      1.00000
     57     -66.5877      1.00000
     58     -66.5549      1.00000
     59     -66.5369      1.00000
     60     -66.3094      1.00000
     61     -66.3083      1.00000
     62     -66.2877      1.00000
     63     -66.2683      1.00000
     64     -66.2673      1.00000
     65     -66.2242      1.00000
     66     -66.0820      1.00000
     67     -66.0772      1.00000
     68     -66.0283      1.00000
     69     -65.9924      1.00000
     70     -65.9863      1.00000
     71     -65.9481      1.00000
     72     -65.9075      1.00000
     73     -65.8974      1.00000
     74     -65.8671      1.00000
     75     -65.8038      1.00000
     76     -65.7780      1.00000
     77     -65.7244      1.00000
     78     -65.5566      1.00000
     79     -65.5457      1.00000
     80     -65.5300      1.00000
     81     -65.3842      1.00000
     82     -65.3415      1.00000
     83     -65.2631      1.00000
     84     -64.7593      1.00000
     85     -64.7236      1.00000
     86     -64.6582      1.00000
     87     -64.5507      1.00000
     88     -64.5489      1.00000
     89     -64.5139      1.00000
     90     -64.5042      1.00000
     91     -64.4760      1.00000
     92     -64.4509      1.00000
     93     -26.0969      1.00000
     94     -25.9777      1.00000
     95     -25.5826      1.00000
     96     -25.2068      1.00000
     97     -25.1386      1.00000
     98     -24.8787      1.00000
     99     -24.8660      1.00000
    100     -24.8570      1.00000
    101     -24.6592      1.00000
    102     -24.5908      1.00000
    103     -24.1968      1.00000
    104     -24.0812      1.00000
    105     -23.8843      1.00000
    106     -23.8680      1.00000
    107     -23.8440      1.00000
    108     -23.6592      1.00000
    109     -23.4872      1.00000
    110     -23.3897      1.00000
    111     -23.2996      1.00000
    112     -23.2818      1.00000
    113     -23.2118      1.00000
    114     -23.1820      1.00000
    115     -23.1392      1.00000
    116     -23.0631      1.00000
    117     -22.9808      1.00000
    118     -22.8945      1.00000
    119     -22.8396      1.00000
    120     -22.7812      1.00000
    121     -22.6611      1.00000
    122     -22.6446      1.00000
    123     -22.6155      1.00000
    124     -22.4661      1.00000
    125     -22.4147      1.00000
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    128     -22.2198      1.00000
    129     -22.1989      1.00000
    130     -22.1565      1.00000
    131     -22.0988      1.00000
    132     -22.0171      1.00000
    133     -22.0134      1.00000
    134     -21.9811      1.00000
    135     -21.9046      1.00000
    136     -21.8884      1.00000
    137     -21.8528      1.00000
    138     -21.8058      1.00000
    139     -21.7742      1.00000
    140     -21.6045      1.00000
    141     -21.5347      1.00000
    142     -21.5294      1.00000
    143     -21.4739      1.00000
    144     -21.4478      1.00000
    145     -21.2379      1.00000
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    147     -21.0417      1.00000
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    149     -20.8070      1.00000
    150     -20.7716      1.00000
    151     -20.7266      1.00000
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    157     -19.8214      1.00000
    158     -19.5465      1.00000
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    160     -19.0889      1.00000
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    162     -18.6346      1.00000
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    166     -14.4346      1.00000
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    168     -13.4741      1.00000
    169     -13.2464      1.00000
    170     -12.6193      1.00000
    171     -12.5038      1.00000
    172     -12.3803      1.00000
    173     -12.2292      1.00000
    174     -12.1319      1.00000
    175     -11.7847      1.00000
    176     -11.7396      1.00000
    177     -11.5890      1.00000
    178     -11.3780      1.00000
    179     -11.2847      1.00000
    180     -11.1714      1.00000
    181     -11.0558      1.00000
    182     -10.9945      1.00000
    183     -10.7437      1.00000
    184     -10.6273      1.00000
    185     -10.5133      1.00000
    186     -10.4696      1.00000
    187     -10.3187      1.00000
    188     -10.1821      1.00000
    189     -10.0622      1.00000
    190     -10.0242      1.00000
    191      -9.9279      1.00000
    192      -9.8960      1.00000
    193      -9.8643      1.00000
    194      -9.7567      1.00000
    195      -9.7149      1.00000
    196      -9.7096      1.00000
    197      -9.6047      1.00000
    198      -9.4862      1.00000
    199      -9.4100      1.00000
    200      -9.3553      1.00000
    201      -9.2157      1.00000
    202      -9.0869      1.00000
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    204      -8.9436      1.00000
    205      -8.8785      1.00000
    206      -8.8362      1.00000
    207      -8.8225      1.00000
    208      -8.7246      1.00000
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    210      -8.6508      1.00000
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    213      -8.4965      1.00000
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    215      -8.3663      1.00000
    216      -8.2899      1.00000
    217      -8.2687      1.00000
    218      -8.1715      1.00000
    219      -8.0981      1.00000
    220      -8.0113      1.00000
    221      -7.9654      1.00000
    222      -7.9386      1.00000
    223      -7.8032      1.00000
    224      -7.7776      1.00000
    225      -7.6905      1.00000
    226      -7.6136      1.00000
    227      -7.5379      1.00000
    228      -7.4887      1.00000
    229      -7.4282      1.00000
    230      -7.3823      1.00000
    231      -7.3547      1.00000
    232      -7.3099      1.00000
    233      -7.2073      1.00000
    234      -7.1820      1.00000
    235      -7.1583      1.00000
    236      -7.1292      1.00000
    237      -7.0956      1.00000
    238      -6.9028      1.00000
    239      -6.8631      1.00000
    240      -6.8220      1.00000
    241      -6.8135      1.00000
    242      -6.7878      1.00000
    243      -6.7397      1.00000
    244      -6.7341      1.00000
    245      -6.6932      1.00000
    246      -6.6694      1.00000
    247      -6.6257      1.00000
    248      -6.5919      1.00000
    249      -6.4981      1.00000
    250      -6.4703      1.00000
    251      -6.4309      1.00000
    252      -6.3903      1.00000
    253      -6.3318      1.00000
    254      -6.2502      1.00000
    255      -6.2298      1.00000
    256      -6.2164      1.00000
    257      -6.2015      1.00000
    258      -6.1665      1.00000
    259      -6.1070      1.00000
    260      -6.0875      1.00000
    261      -6.0317      1.00000
    262      -5.9837      1.00000
    263      -5.9756      1.00000
    264      -5.9577      1.00000
    265      -5.9260      1.00000
    266      -5.9020      1.00000
    267      -5.8625      1.00000
    268      -5.8480      1.00000
    269      -5.8183      1.00000
    270      -5.7892      1.00000
    271      -5.7368      1.00000
    272      -5.7314      1.00000
    273      -5.6945      1.00000
    274      -5.6830      1.00000
    275      -5.6222      1.00000
    276      -5.6165      1.00000
    277      -5.5926      1.00000
    278      -5.5709      1.00000
    279      -5.5317      1.00000
    280      -5.5053      1.00000
    281      -5.4840      1.00000
    282      -5.4542      1.00000
    283      -5.4193      1.00000
    284      -5.3867      1.00000
    285      -5.3365      1.00000
    286      -5.3066      1.00000
    287      -5.2962      1.00000
    288      -5.2824      1.00000
    289      -5.2553      1.00000
    290      -5.2403      1.00000
    291      -5.2262      1.00000
    292      -5.1967      1.00000
    293      -5.1698      1.00000
    294      -5.1508      1.00000
    295      -5.1312      1.00000
    296      -5.0976      1.00000
    297      -5.0542      1.00000
    298      -5.0262      1.00000
    299      -5.0098      1.00000
    300      -4.9835      1.00000
    301      -4.9631      1.00000
    302      -4.9094      1.00000
    303      -4.8812      1.00000
    304      -4.8677      1.00000
    305      -4.8472      1.00000
    306      -4.8241      1.00000
    307      -4.8090      1.00000
    308      -4.7649      1.00000
    309      -4.7450      1.00000
    310      -4.6981      1.00000
    311      -4.6498      1.00000
    312      -4.6260      1.00000
    313      -4.5856      1.00000
    314      -4.5770      1.00000
    315      -4.5540      1.00000
    316      -4.5314      1.00000
    317      -4.5183      1.00000
    318      -4.4871      1.00000
    319      -4.4711      1.00000
    320      -4.4406      1.00000
    321      -4.3846      1.00000
    322      -4.3683      1.00000
    323      -4.3108      1.00000
    324      -4.2926      1.00000
    325      -4.2552      1.00000
    326      -4.2077      1.00000
    327      -4.1929      1.00000
    328      -4.1710      1.00000
    329      -4.1459      1.00000
    330      -4.1065      1.00000
    331      -4.0638      1.00000
    332      -4.0289      1.00000
    333      -3.9921      1.00000
    334      -3.9472      1.00000
    335      -3.9067      1.00000
    336      -3.8877      1.00000
    337      -3.8634      1.00000
    338      -3.8612      1.00000
    339      -3.8368      1.00000
    340      -3.8255      1.00000
    341      -3.7691      1.00000
    342      -3.7544      1.00000
    343      -3.7385      1.00000
    344      -3.6797      1.00000
    345      -3.6753      1.00000
    346      -3.6565      1.00000
    347      -3.6200      1.00000
    348      -3.6044      1.00000
    349      -3.5373      1.00000
    350      -3.4482      1.00000
    351      -3.3988      1.00000
    352      -3.3693      1.00000
    353      -3.3294      1.00000
    354      -3.3132      1.00000
    355      -3.2896      1.00000
    356      -3.2457      1.00000
    357      -3.1992      1.00000
    358      -3.1670      1.00000
    359      -3.1456      1.00000
    360      -3.0939      1.00000
    361      -3.0426      1.00000
    362      -2.9094      1.00000
    363      -2.8771      1.00000
    364      -2.8521      1.00000
    365      -2.7590      1.00000
    366      -2.7247      1.00000
    367      -2.6689      1.00000
    368      -2.6119      1.00000
    369      -2.4975      1.00000
    370      -2.4425      1.00000
    371      -2.3997      1.00000
    372      -2.2533      1.00000
    373      -2.2324      1.00000
    374      -2.1141      1.00000
    375      -1.8044      1.00000
    376      -1.7305      1.00000
    377      -1.6751      1.00000
    378      -1.3807      1.00000
    379      -1.2277      1.00000
    380      -1.0800      1.00000
    381      -0.1834      1.00000
    382      -0.1753      1.00000
    383      -0.1268      1.00000
    384      -0.0269      1.00000
    385       0.1280      1.00000
    386       2.5282      0.00000
    387       3.4136      0.00000
    388       4.0320      0.00000
    389       4.5665      0.00000
    390       4.6022      0.00000
    391       4.6831      0.00000
    392       4.7599      0.00000
    393       5.1057      0.00000
    394       5.1579      0.00000
    395       5.2401      0.00000
    396       5.3359      0.00000
    397       5.3668      0.00000
    398       5.4486      0.00000
    399       5.4538      0.00000
    400       5.5606      0.00000
    401       5.6032      0.00000
    402       5.6209      0.00000
    403       5.6470      0.00000
    404       5.6523      0.00000
    405       5.6928      0.00000
    406       5.7307      0.00000
    407       5.7383      0.00000
    408       5.8552      0.00000
    409       5.8720      0.00000
    410       5.9111      0.00000
    411       6.0166      0.00000
    412       6.0260      0.00000
    413       6.1336      0.00000
    414       6.1339      0.00000
    415       6.1360      0.00000
    416       6.2851      0.00000
    417       6.3225      0.00000
    418       6.3459      0.00000
    419       6.3563      0.00000
    420       6.3727      0.00000
    421       6.4561      0.00000
    422       6.4625      0.00000
    423       6.5086      0.00000
    424       6.5845      0.00000
    425       6.5876      0.00000
    426       6.5931      0.00000
    427       6.7289      0.00000
    428       6.7715      0.00000
    429       6.8440      0.00000
    430       6.8448      0.00000
    431       6.8620      0.00000
    432       6.9930      0.00000
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    447       7.3995      0.00000
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    449       7.5421      0.00000
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    454       7.6226      0.00000
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    480       8.3680      0.00000
    481       8.3808      0.00000
    482       8.4282      0.00000
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    484       8.4688      0.00000
    485       8.4835      0.00000
    486       8.5003      0.00000
    487       8.5234      0.00000
    488       8.5669      0.00000
    489       8.6150      0.00000
    490       8.6439      0.00000
    491       8.6517      0.00000
    492       8.7643      0.00000
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    495       8.8029      0.00000
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    499       8.9797      0.00000
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    508       9.2412      0.00000
    509       9.2921      0.00000
    510       9.3106      0.00000
    511       9.3306      0.00000
    512       9.4050      0.00000
    513       9.4066      0.00000
    514       9.4438      0.00000
    515       9.4851      0.00000
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    517       9.4889      0.00000
    518       9.5802      0.00000
    519       9.6460      0.00000
    520       9.7054      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
-79.963  16.010 -16.273  -0.032   0.058   0.043  -0.028   0.053
 16.010   3.730  -6.571   0.003  -0.011   0.000   0.002  -0.011
-16.273  -6.571  15.447  -0.003   0.012   0.004  -0.000  -0.002
 -0.032   0.003  -0.003 -73.077  -0.015  -0.026 -63.717  -0.012
  0.058  -0.011   0.012  -0.015 -73.110  -0.017  -0.012 -63.744
  0.043   0.000   0.004  -0.026  -0.017 -73.063  -0.024  -0.017
 -0.028   0.002  -0.000 -63.717  -0.012  -0.024 -55.609  -0.010
  0.053  -0.011  -0.002  -0.012 -63.744  -0.017  -0.010 -55.631
  0.036   0.002   0.007  -0.024  -0.017 -63.703  -0.022  -0.016
 -0.013   0.006  -0.002   8.696  -0.011   0.001   5.108  -0.010
  0.053   0.005  -0.052  -0.011   8.663   0.009  -0.010   5.084
 -0.007  -0.021   0.048   0.001   0.009   8.693   0.008   0.012
 -0.032  -0.003  -0.023   0.026  -0.001  -0.032   0.025  -0.001
 -0.016   0.005  -0.007   0.055  -0.027  -0.001   0.046  -0.024
 -0.027   0.007  -0.036   0.014   0.066  -0.012   0.013   0.059
 -0.021  -0.006   0.009  -0.001   0.026   0.057  -0.001   0.023
  0.009   0.002   0.008   0.019   0.001   0.021   0.014   0.001
  0.001  -0.006   0.068  -0.005   0.002  -0.001  -0.003   0.001
  0.018  -0.004  -0.005  -0.048   0.020   0.002  -0.045   0.018
  0.012  -0.010   0.055  -0.006  -0.044  -0.004  -0.006  -0.044
  0.003   0.003   0.025   0.002  -0.020  -0.048   0.001  -0.014
  0.003   0.002  -0.027  -0.032   0.000  -0.009  -0.025  -0.000
  0.020   0.029  -0.015  -0.020  -0.001   0.031  -0.023  -0.001
 -0.018  -0.001  -0.002   0.041  -0.010  -0.001   0.037  -0.007
 -0.008   0.018  -0.011  -0.003   0.024   0.019  -0.003   0.019
  0.013   0.009  -0.010  -0.001   0.006   0.036  -0.001   0.003
 -0.010  -0.010   0.005   0.036  -0.002  -0.008   0.036  -0.002
 -0.016  -0.003   0.042   0.003   0.002  -0.010   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.008   0.003  -0.006  -0.006
  0.002  -0.000  -0.006   0.001  -0.001   0.001   0.003  -0.001
  0.005   0.001  -0.014  -0.001  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.016   0.001  -0.005   0.001   0.000  -0.004
  0.001   0.000  -0.001   0.002   0.003  -0.006   0.002   0.002
 -0.002  -0.001   0.005   0.006   0.001   0.002   0.003   0.001
  0.023   0.023   0.000   0.002  -0.005   0.011   0.000  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.003   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.009   0.006  -0.004   0.007
 -0.006  -0.008  -0.002  -0.001   0.018  -0.015  -0.000   0.017
  0.005   0.007  -0.003   0.006   0.010  -0.011   0.004   0.010
 -0.003  -0.002   0.004  -0.010  -0.007   0.011  -0.009  -0.007
  0.005   0.004  -0.003  -0.012  -0.003  -0.008  -0.014  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.932  15.992 -16.285  -0.040   0.066   0.055  -0.036   0.056
 15.992   3.750  -6.507   0.008  -0.016  -0.006   0.007  -0.013
-16.285  -6.507  15.806  -0.019   0.001   0.042  -0.010   0.004
 -0.040   0.008  -0.019 -73.075  -0.007  -0.015 -63.716  -0.006
  0.066  -0.016   0.001  -0.007 -73.020  -0.013  -0.006 -63.678
  0.055  -0.006   0.042  -0.015  -0.013 -73.068  -0.021  -0.012
 -0.036   0.007  -0.010 -63.716  -0.006  -0.021 -55.607  -0.005
  0.056  -0.013   0.004  -0.006 -63.678  -0.012  -0.005 -55.580
  0.049  -0.006   0.021  -0.021  -0.012 -63.705  -0.024  -0.010
 -0.034  -0.002   0.021   8.650  -0.001   0.063   5.073  -0.001
  0.049   0.003   0.024  -0.001   8.743   0.003  -0.001   5.170
  0.036  -0.008  -0.047   0.063   0.003   8.600   0.071   0.006
 -0.022  -0.035   0.037   0.034   0.001  -0.054   0.028   0.001
 -0.007   0.000   0.002   0.057  -0.026   0.001   0.050  -0.022
  0.029  -0.035   0.041   0.021   0.083  -0.025   0.017   0.075
 -0.015  -0.003   0.000   0.001   0.017   0.059   0.001   0.013
  0.006   0.014  -0.015   0.008   0.001   0.027   0.004   0.001
 -0.041   0.016   0.088  -0.024  -0.001   0.032  -0.023  -0.001
  0.006  -0.000  -0.003  -0.049   0.021  -0.001  -0.042   0.020
 -0.074   0.019   0.069  -0.018  -0.062   0.019  -0.016  -0.054
  0.004  -0.000   0.015  -0.001  -0.014  -0.049  -0.001  -0.015
  0.018  -0.006  -0.034  -0.021   0.000  -0.023  -0.017  -0.000
  0.096   0.048  -0.027   0.036   0.002  -0.021   0.032   0.002
 -0.004  -0.000  -0.001   0.022  -0.020   0.002   0.019  -0.018
  0.109   0.036  -0.012   0.019   0.021  -0.028   0.018   0.014
  0.006   0.010  -0.003   0.002   0.029   0.020   0.002   0.027
 -0.038  -0.019   0.009   0.032  -0.001   0.042   0.034  -0.001
 -0.012  -0.002   0.027   0.016   0.000  -0.035   0.012   0.000
 -0.000  -0.000   0.001  -0.003  -0.015  -0.001  -0.002  -0.011
 -0.000  -0.000   0.002  -0.017  -0.001   0.013  -0.012  -0.001
  0.004   0.001  -0.009   0.001  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.001   0.013  -0.004  -0.027   0.010  -0.003
  0.001   0.000  -0.003   0.001   0.006  -0.004   0.001   0.004
 -0.002  -0.000   0.006   0.024  -0.001   0.005   0.018  -0.001
  0.025   0.012   0.011  -0.033   0.001   0.062  -0.034   0.001
 -0.000   0.002  -0.000   0.006   0.016   0.006   0.006   0.022
 -0.001   0.003  -0.002   0.019   0.003  -0.029   0.024   0.003
 -0.009  -0.005  -0.005  -0.004  -0.005  -0.006  -0.004   0.004
  0.006  -0.002   0.006  -0.029   0.013   0.040  -0.029   0.013
 -0.002  -0.002  -0.001  -0.003  -0.005   0.012  -0.003  -0.007
  0.005   0.003   0.001  -0.038   0.002  -0.003  -0.044   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.002   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.004   1.072  -0.000   0.069  -0.234   0.053  -0.073   0.251  -0.057   0.001  -0.007   0.003   0.202  -0.002   0.130   0.053
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.069   0.001   2.468   0.047  -0.356  -0.521  -0.050   0.380   0.015   0.001  -0.009   0.099  -0.067   0.020  -0.006
  0.001  -0.234   0.001   0.047   2.211  -0.200  -0.050  -0.243   0.215   0.001   0.009  -0.006   0.005  -0.015   0.059   0.028
  0.001   0.053  -0.003  -0.356  -0.200   2.847   0.380   0.215  -0.927  -0.009  -0.006   0.025  -0.176  -0.004  -0.074  -0.031
  0.001  -0.073  -0.001  -0.521  -0.050   0.380   0.582   0.054  -0.405  -0.015  -0.002   0.010  -0.108   0.072  -0.022   0.007
 -0.001   0.251  -0.001  -0.050  -0.243   0.215   0.054   0.282  -0.232  -0.002  -0.008   0.007  -0.005   0.017  -0.065  -0.030
 -0.002  -0.057   0.002   0.380   0.215  -0.927  -0.405  -0.232   1.018   0.010   0.007  -0.026   0.193   0.005   0.081   0.033
  0.000   0.001   0.000   0.015   0.001  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.001   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003   0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.025   0.010   0.007  -0.026  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.202  -0.000   0.099   0.005  -0.176  -0.108  -0.005   0.193   0.003   0.000  -0.006   1.944   0.006  -0.032  -0.013
 -0.000  -0.002   0.000  -0.067  -0.015  -0.004   0.072   0.017   0.005  -0.001  -0.000  -0.000   0.006   1.998   0.002  -0.002
  0.000   0.130  -0.000   0.020   0.059  -0.074  -0.022  -0.065   0.081   0.001   0.003  -0.002  -0.032   0.002   1.971  -0.009
  0.000   0.053  -0.000  -0.006   0.028  -0.031   0.007  -0.030   0.033  -0.000   0.000  -0.000  -0.013  -0.002  -0.009   1.998
 -0.000  -0.073   0.000  -0.168   0.003   0.021   0.183  -0.003  -0.023  -0.006   0.000   0.000   0.026  -0.004   0.013   0.005
  0.001  -0.021  -0.000  -0.034  -0.008   0.057   0.037   0.009  -0.062  -0.001  -0.000   0.002  -0.000  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.002  -0.010  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.010   0.040   0.019   0.011  -0.043  -0.000  -0.000   0.001   0.000  -0.001  -0.008   0.003
  0.000  -0.010  -0.000  -0.003  -0.007   0.007   0.003   0.008  -0.007  -0.000  -0.000   0.000   0.002   0.003   0.003  -0.010
 -0.000   0.010   0.000   0.026   0.002  -0.029  -0.028  -0.002   0.032   0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.001   0.006   0.003   0.001  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.005  -0.004  -0.000   0.005   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.035   0.014   0.009  -0.032  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.004   0.009  -0.007  -0.003  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.004
 -0.000   0.003   0.000   0.014   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.002   0.000   0.002   0.010  -0.006  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.000
  0.001  -0.005  -0.000  -0.012  -0.001   0.026   0.011   0.002  -0.024  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.003
 -0.000  -0.000  -0.000  -0.003  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.000   0.002  -0.000  -0.008  -0.001  -0.000   0.004   0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -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   0.001  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.577  -0.001  -0.107  -0.294   0.392   0.117   0.319  -0.427  -0.003  -0.009   0.012  -0.139  -0.013  -0.148   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.107   0.000   0.045   0.045  -0.075  -0.052  -0.049   0.086   0.001   0.001  -0.002   0.075  -0.040   0.028  -0.002
  0.000  -0.294   0.001   0.045   0.141  -0.169  -0.049  -0.149   0.183   0.002   0.005  -0.005   0.032  -0.008   0.002   0.039
  0.001   0.392  -0.001  -0.075  -0.169   0.251   0.086   0.183  -0.279  -0.002  -0.005   0.007  -0.092  -0.008  -0.098  -0.028
  0.000   0.117  -0.000  -0.052  -0.049   0.086   0.059   0.052  -0.098  -0.002  -0.002   0.003  -0.082   0.044  -0.030   0.002
 -0.000   0.319  -0.001  -0.049  -0.149   0.183   0.052   0.157  -0.198  -0.002  -0.004   0.006  -0.035   0.009  -0.002  -0.042
 -0.001  -0.427   0.001   0.086   0.183  -0.279  -0.098  -0.198   0.309   0.003   0.006  -0.009   0.100   0.009   0.106   0.030
 -0.000  -0.003   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.001   0.005  -0.005  -0.002  -0.004   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.004  -0.001
 -0.001  -0.139   0.001   0.075   0.032  -0.092  -0.082  -0.035   0.100   0.003   0.001  -0.003   0.020   0.007   0.027  -0.002
 -0.000  -0.013   0.000  -0.040  -0.008  -0.008   0.044   0.009   0.009  -0.002  -0.000  -0.000   0.007  -0.007   0.002   0.001
 -0.001  -0.148   0.001   0.028   0.002  -0.098  -0.030  -0.002   0.106   0.001  -0.000  -0.004   0.027   0.002   0.022  -0.001
  0.000   0.013  -0.000  -0.002   0.039  -0.028   0.002  -0.042   0.030  -0.000   0.001  -0.001  -0.002   0.001  -0.001  -0.008
  0.000   0.055  -0.000  -0.017  -0.010   0.063   0.019   0.011  -0.068  -0.001  -0.000   0.003  -0.007  -0.003  -0.010   0.002
 -0.000   0.014  -0.000  -0.001  -0.005   0.007   0.001   0.005  -0.007  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.003  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.018  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001
  0.000  -0.006   0.000   0.001   0.002  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.004   0.000  -0.000   0.001  -0.002   0.000  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.001   0.001  -0.001
  0.000   0.002  -0.000   0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -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
  0.001   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.013  -0.000  -0.002  -0.006   0.006   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.005   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.003  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.000  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.003   0.000   0.001  -0.002  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.005  -0.000  -0.001  -0.002   0.000   0.001   0.002  -0.004  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000  -0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.003  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.3050: real time      0.3057
    STRESS:  cpu time      2.8501: real time      2.8568
    FORCOR:  cpu time      0.4154: real time      0.4164
    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   990.62899   990.62899   990.62899
  Ewald    3099.70160  -481.58906 -6031.85569  -401.77792   -25.72909 -1788.71898
  Hartree 25705.28068 22701.69006 17771.91075  -399.28352   -10.23240 -1748.34594
  E(xc)   -4580.05153 -4580.07213 -4578.64872    -0.11704     0.26317    -0.36696
  Local  -44180.36421-37605.86444-27127.33604   799.26911    33.34578  3541.18368
  n-local   443.75293   428.97408   417.28429     2.43819    -2.02400     3.40647
  augment  3754.86590  3755.77390  3758.98886     1.04587     0.09278    -0.94542
  Kinetic 14765.98040 14790.24394 14801.90748    -0.71863     3.98348    -4.56586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20523    -0.21465     2.87991     0.85605    -0.30028     1.64700
  in kB      -0.14230    -0.14883     1.99686     0.59357    -0.20821     1.14199
  external pressure =        0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2310.69
      direct lattice vectors                 reciprocal lattice vectors
    13.905697303  0.139404225  0.031571817     0.071493679  0.041787764  0.000163309
    -6.828730568 11.683501669 -0.100070872    -0.000854635  0.085097072  0.000678079
     0.033362294 -0.112340981 14.140545137    -0.000165673  0.000508921  0.070723065

  length of vectors
    13.906431886 13.533136613 14.141030737     0.082810567  0.085104065  0.070725091


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.148E+03 0.482E+03   -.267E+03 0.146E+03 -.472E+03   0.361E+01 0.234E+01 -.994E+01
   0.195E+03 -.669E+02 0.329E+03   -.193E+03 0.723E+02 -.323E+03   -.157E+01 -.506E+01 -.697E+01
   -.642E+02 -.258E+03 -.209E+03   0.669E+02 0.268E+03 0.217E+03   -.255E+01 -.100E+02 -.779E+01
   -.167E+03 -.188E+03 0.155E+03   0.166E+03 0.190E+03 -.154E+03   0.145E+01 -.249E+01 -.654E+00
   0.258E+03 0.187E+03 -.307E+03   -.257E+03 -.189E+03 0.304E+03   -.165E+01 0.232E+01 0.382E+01
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 -----------------------------------------------------------------------------------------------
   -.127E+02 -.138E+02 0.317E+02   -.128E-12 -.284E-13 -.632E-12   0.127E+02 0.141E+02 -.323E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93586      4.01456      3.22656         0.015168     -0.052070      0.443554
     -1.33573      2.56839     12.48275         0.521383      0.381572     -0.303952
     12.29634      2.85654      1.43631         0.144748     -0.422120      0.007633
      3.10853      7.69860      7.80901         0.632033      0.019392      0.156271
      4.03297      3.86632      6.25502        -0.417765      0.058493      0.703442
     -1.27442     10.38926     10.93385         0.351687      0.067821      0.290185
      5.21891      9.12315      1.39208         0.337112      0.744703      0.077581
      8.37732      1.30886      3.02795         0.444391      1.702882      0.079310
      8.67536      8.89403     12.75205        -0.286697     -0.387996     -0.713682
     -3.74988     11.39277     12.79031        -0.304993     -0.620038     -0.020749
      5.59285      8.83611     12.50021         0.505967     -0.313841      0.102511
      8.40001      9.17924      1.52615        -0.190744      0.205982     -0.124784
      1.49712      2.70957      1.64922         0.291655      0.153439      0.138732
     -1.40463      5.13712      7.67949         0.313157      0.563033     -0.387852
      9.88886      4.12519      3.18828         0.701206      0.471567     -0.298255
      5.41761      1.32485      3.04935        -2.921966      0.236463      0.484127
      1.71524      5.07346     10.98440         0.003380      0.296848     -0.299522
      8.65059      1.16062      6.07335        -0.119916      0.291353      2.182133
     -1.40056     10.49755      7.89258        -0.131034     -0.111083     -0.831721
      5.34394      6.72255      3.21536        -0.715337     -0.423121     -0.031778
      1.76411     10.47178     10.92935        -0.556983     -0.262293     -0.193592
     -2.77292      7.76530     10.82819         0.032688      0.208855     -0.008221
      8.58568      6.47864      6.40784        -0.445932      0.573510     -0.088470
     -1.36392      5.07742     10.89477        -0.339238     -0.310534     -0.020466
      5.58652      1.34050      6.29000        -0.349916      0.722260     -0.944347
      5.52016      6.58507      6.42836        -0.868641     -0.393143     -0.181536
     -2.96593      7.74469      7.69206         0.337405     -0.043686      0.224608
      3.73308      3.98485      3.12525        -0.373397     -0.002659      1.794911
      3.20503      7.75578     10.97643        -0.095066      0.000856     -0.044839
     10.19576      3.92889      6.30471         0.065682      0.024080      0.118102
      3.00441      0.03629      1.81044         0.300328     -0.303941      0.093473
      1.68726      5.05176      7.73243         0.777732     -0.087982     -0.560389
      1.71360     10.32362      7.70794         0.472336     -0.689881      0.241695
      1.76883      2.50884     12.60016        -0.500227     -0.795417      0.615671
      8.38544      6.70115      3.20222         0.062604      0.792212     -0.617669
     11.04546      0.01888     12.39773        -0.277258     -0.650773      0.837280
     10.79086      0.22611      1.27342        -1.456275      0.866541      0.318817
     11.95604      1.15735      1.42316         1.104057      1.306251      0.194153
     -1.36973      8.77149     10.77074        -0.123716     -0.167010     -0.054923
      0.05176      5.27483     11.43360         0.013745     -0.004237     -0.023462
     -1.92792      6.71390      7.16362        -0.018210     -0.175887      0.049658
      2.26117      6.43301      7.24074        -0.255160     -0.307279      0.029223
      7.02327      1.55045      6.70418         0.720727     -0.082550     -0.011565
      5.19867     10.57213     12.19149        -0.552002      0.855959     -0.053647
      6.71170      9.62308      1.60713         0.051640     -0.053127     -0.022829
     -5.14054     10.36150     12.83261         0.481824      0.852099      0.053045
      8.63973      2.98932      3.03820        -1.326319     -2.697019     -0.107931
      4.90059      5.16735      6.70051         0.137854      0.200322     -0.020045
      4.55636      2.88150      2.56537         1.333160     -1.697792     -0.455856
      2.34189      8.89145     11.46926         0.068419     -0.012919      0.052242
      0.27160     10.08396      7.37029        -0.599368     -0.036373     -0.080461
      9.19397      4.94672      6.91950         0.641671     -0.862717     -0.112454
      0.23401      2.28368     12.21017         0.291620      0.014733      0.022557
      2.05495      1.17721      2.19217        -0.283916      0.233870      0.041080
      6.95458      6.42732      2.63584         0.611305     -0.053542      0.107376
     11.16723      3.57755      2.21494        -0.083285      0.089543      0.117139
     -2.36834     10.94412     11.93814        -0.103901      0.054992      0.015138
     -1.87346      3.67217     11.42670         0.111999      0.437324     -0.229347
     11.54967      4.01845      7.04901        -0.826015     -0.288950     -0.479679
      4.65933      7.54433      7.30389        -0.566035      0.207840      0.262800
      4.96186      0.11868      6.87087        -0.170543     -0.873422      0.509388
      4.66247      7.94256     11.27035         0.009080      0.010322      0.043067
      4.68926      8.12029      2.49971        -0.176881     -0.260428      0.308814
      4.21622      0.06250      2.73605         0.866938      0.677275      0.339929
     -4.26562      7.61156      6.89577        -0.286176     -0.106798     -0.170817
      2.27581      3.65298     11.75422         0.243190      0.313298     -0.307654
      2.32921      3.93475      2.63094        -1.455560     -0.479614     -0.687179
      2.99515     11.62390     11.42111         0.718429      0.345178      0.419542
      8.81040      8.12963      2.88227        -0.274608     -1.076073      0.381556
      2.34503     11.47373      6.99048         0.080161      0.914969     -0.678848
      2.59616      3.97329      7.09172         0.373198      0.056651     -0.175674
     -4.12869      8.19613     11.70210         0.023814      0.033168      0.069656
      9.51714      0.75815      1.92313        -0.147699     -0.003383      0.332155
     -0.15735      2.88151      1.97501        -0.337498     -0.069515     -0.066951
      0.21247     10.79620     11.47528         0.051831     -0.062894     -0.147236
     -2.30519      6.12832     11.38990         0.272246     -0.337649     -0.089407
      0.30670      4.89874      7.19547        -0.695199      0.057209     -0.098739
      2.50929      9.03540      7.17946        -0.246999      0.331292      0.019136
      4.76541      2.57286      6.86392         0.034379     -0.001264     -0.002175
      7.20754      8.50747     12.16736        -0.211051      0.095714      0.111062
      4.25400     10.55860      1.66803         0.485471     -1.818767      0.554490
      2.50019      1.25877     12.23940        -0.176947      0.438531     -0.068112
      9.33619      5.66954      2.59954        -0.064888      0.253012      0.076637
      6.89119      6.63706      6.99722         1.098053     -0.020131      0.112823
      6.91355      1.00276      2.43814         2.513062     -0.236231     -0.342118
     -2.40634      9.13552      7.45486         0.077384      0.155216      0.047252
      2.68751      6.41897     11.47300        -0.062869     -0.118359      0.059788
      4.24397      5.35190      2.88566         1.159992      2.032592     -0.124671
     11.74959      1.36114     12.13985        -0.321193     -0.531955     -0.117655
     -4.52348     10.40938      1.92922        -0.212759     -0.141548     -0.115766
      9.67423      2.50566      6.48896         0.104850      0.399346     -0.040992
     -1.65294      3.00678     13.95917        -0.060878     -0.031166      0.438780
     -1.44906     11.05267      9.45964        -0.017618      0.176378      0.354375
     -1.32174      4.93798      9.37722         0.018826      0.019400      0.814516
      3.05641      7.68585      9.40568        -0.012758     -0.017160     -0.264751
      5.41130      1.39866      4.78918         0.160603     -0.079570      0.481678
      4.88619      8.57427     14.05282        -0.110787     -0.066491     -0.503354
      3.50463      0.25543      0.39275        -0.027563      0.065508     -0.284017
     10.43188      4.27003      4.83125         0.049517     -0.068099      0.831892
      5.33943      6.96048      4.99106         0.028583      0.000404     -0.160736
     -3.25318      7.43737      9.14810         0.008294     -0.009365     -0.120154
      1.82184      4.94846      9.21784        -0.046845      0.045107      0.797361
      3.61747      3.78725      4.73170        -0.012716      0.051570     -0.996115
     10.42523      0.09318     13.91150         0.190618     -0.065919     -2.177455
      8.82504      8.37931      0.07863         0.048661     -0.144113      0.474723
      8.71329      0.70079      4.49023        -0.265543     -0.118973     -2.627490
      1.99911     10.40427      9.18396        -0.042820     -0.003145      0.346523
      1.81673      2.88850     14.07423         0.011931     -0.055171     -0.255376
      8.33821      6.52503      4.71393         0.019917      0.000250      0.167876
 -----------------------------------------------------------------------------------
    total drift:                                0.003264      0.317631     -0.611683


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.62569001 eV

  energy  without entropy=    -1004.62569001  energy(sigma->0) =    -1004.62569001
 
 d Force =-0.5552393E+00[-0.193E+01, 0.823E+00]  d Energy =-0.5488717E+00-0.637E-02
 d Force =-0.1559515E+02[-0.318E+02, 0.599E+00]  d Ewald  =-0.1125554E+02-0.434E+01


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


    POTLOK:  cpu time      2.2761: real time      2.2815


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


 stress matrix after NEB project (eV)
     -0.20523      0.85588      1.64700
      0.85605     -0.21465     -0.30105
      1.64564     -0.30028      2.87991
  FORCES: max atom, RMS     3.007438    0.998394
  FORCE total and by dimension   10.423544    2.921966
  Stress total and by dimension    3.930522    2.879915
 Steepest descent step on ions:
 trial-energy change:    0.548872  1 .order    0.552964   -0.828126    1.934054
  (g-gl).g = 0.828E+00      g.g   = 0.828E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.823E+00   g(Stress)= 0.542E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.30168  (harmonic =   0.29981) maximal distance =0.01963340
 next E    = -1005.299589   (d E  =  -0.12503)


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


    WAVPRE:  cpu time      0.0200: real time      0.0203
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46642.18 KBytes
  max/ min on nodes  :       1744.43       1029.15

    ORTHCH:  cpu time      0.1788: real time      0.1792
    POTLOK:  cpu time      2.3593: real time      2.3650
    EDDIAG:  cpu time      0.5140: real time      0.5152
     LOOP+:  cpu time    391.2553: real time    392.2363


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




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


    TRIAL :  cpu time      3.2484: real time      3.2561
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2562: real time      3.2639

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) : 0.3917914E+00  (-0.1744920E+02)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1920191 magnetization       0.0311795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66199.51837360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.90393466
  PAW double counting   =     84688.90700321   -92121.94828526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21728.12586829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.23388886 eV

  energy without entropy =    -1004.23388886  energy(sigma->0) =    -1004.23388886


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




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


    TRIAL :  cpu time      3.3204: real time      3.3283
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3215: real time      3.3297

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.1159128E+01  (-0.1159115E+01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1920191 magnetization       0.0311795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66199.51837360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.90393466
  PAW double counting   =     84688.90700321   -92121.94828526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.28499588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.39301646 eV

  energy without entropy =    -1005.39301646  energy(sigma->0) =    -1005.39301646


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




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


    TRIAL :  cpu time      3.2033: real time      3.2109
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2042: real time      3.2122

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.6826314E-01  (-0.6826301E-01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1920191 magnetization       0.0311795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66199.51837360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.90393466
  PAW double counting   =     84688.90700321   -92121.94828526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.35325902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.46127959 eV

  energy without entropy =    -1005.46127959  energy(sigma->0) =    -1005.46127959


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




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


    TRIAL :  cpu time      3.5409: real time      3.5493
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5419: real time      3.5506

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) :-0.1064783E-01  (-0.1064783E-01)
 number of electron     771.0000056 magnetization       1.0000000
 augmentation part      164.1920191 magnetization       0.0311795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66199.51837360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.90393466
  PAW double counting   =     84688.90700321   -92121.94828526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.36390685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.47192743 eV

  energy without entropy =    -1005.47192743  energy(sigma->0) =    -1005.47192743


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




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


    TRIAL :  cpu time      3.2370: real time      3.2447
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      3.3847: real time      3.3933

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.2672386E-02  (-0.2672387E-02)
 number of electron     770.9999992 magnetization       1.0000001
 augmentation part      164.2633114 magnetization       0.0305591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66199.51837360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.90393466
  PAW double counting   =     84688.90700321   -92121.94828526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.36657924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.47459982 eV

  energy without entropy =    -1005.47459982  energy(sigma->0) =    -1005.47459982


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




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


    POTLOK:  cpu time      0.4526: real time      0.4537
    SETDIJ:  cpu time      1.7556: real time      1.7598
    TRIAL :  cpu time      2.0271: real time      2.0323
    CORREC:  cpu time      3.1821: real time      3.1899
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.5675: real time      7.5862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3728890E+00  (-0.1936450E-01)
 number of electron     770.9999992 magnetization       1.0000001
 augmentation part      164.2952551 magnetization       0.0306022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66151.39195612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07316521
  PAW double counting   =     84757.41441369   -92194.35335012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.39168386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.10171078 eV

  energy without entropy =    -1005.10171078  energy(sigma->0) =    -1005.10171078


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




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


    POTLOK:  cpu time      0.4816: real time      0.4827
    SETDIJ:  cpu time      1.8291: real time      1.8334
    TRIAL :  cpu time      2.0466: real time      2.0517
    CORREC:  cpu time      3.3630: real time      3.3715
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.8735: real time      7.8935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1931636E-01  (-0.1059352E+00)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2775154 magnetization       0.0272356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66159.75802363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.46370056
  PAW double counting   =     84759.23566729   -92198.97222176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.63785002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.12102713 eV

  energy without entropy =    -1005.12102713  energy(sigma->0) =    -1005.12102713


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




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


    POTLOK:  cpu time      0.4945: real time      0.4957
    SETDIJ:  cpu time      1.8456: real time      1.8500
    TRIAL :  cpu time      1.8871: real time      1.8918
    CORREC:  cpu time      3.2146: real time      3.2225
    CHARGE:  cpu time      0.1419: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.5847: real time      7.6035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1059419E+00  (-0.2085103E-01)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2988087 magnetization       0.0280914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.26504339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58854238
  PAW double counting   =     84712.68739694   -92147.41813747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.36742787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.22696899 eV

  energy without entropy =    -1005.22696899  energy(sigma->0) =    -1005.22696899


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




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


    POTLOK:  cpu time      0.4637: real time      0.4648
    SETDIJ:  cpu time      1.8417: real time      1.8460
    TRIAL :  cpu time      1.9712: real time      1.9761
    CORREC:  cpu time      3.1609: real time      3.1687
    CHARGE:  cpu time      0.1648: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time      7.6033: real time      7.6221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2091094E-01  (-0.9821959E-02)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.3337125 magnetization       0.0289447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66175.87684341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74394720
  PAW double counting   =     84704.81620999   -92139.58336681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.89552732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.24787993 eV

  energy without entropy =    -1005.24787993  energy(sigma->0) =    -1005.24787993


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




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


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.8418: real time      1.8461
    TRIAL :  cpu time      1.9130: real time      1.9177
    CORREC:  cpu time      3.1885: real time      3.1963
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.5600: real time      7.5789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9812920E-02  (-0.1368459E-01)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.3497523 magnetization       0.0292829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66178.07183876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83396507
  PAW double counting   =     84706.89182011   -92143.66094938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21745.79839031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.25769285 eV

  energy without entropy =    -1005.25769285  energy(sigma->0) =    -1005.25769285


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




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


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.9053: real time      1.9098
    TRIAL :  cpu time      1.9807: real time      1.9857
    CORREC:  cpu time      3.3255: real time      3.3337
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.8226: real time      7.8419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365424E-01  (-0.5078366E-02)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.3382282 magnetization       0.0289906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66175.19591301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69203146
  PAW double counting   =     84707.94248121   -92144.95461910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21748.30302807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.27134709 eV

  energy without entropy =    -1005.27134709  energy(sigma->0) =    -1005.27134709


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




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


    POTLOK:  cpu time      0.5211: real time      0.5223
    SETDIJ:  cpu time      1.8489: real time      1.8533
    TRIAL :  cpu time      1.8488: real time      1.8537
    CORREC:  cpu time      3.2069: real time      3.2147
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.5731: real time      7.5926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4918566E-02  (-0.8139055E-02)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2921233 magnetization       0.0283602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.60785441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64793844
  PAW double counting   =     84711.22378842   -92147.99682271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21749.09101581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.27626565 eV

  energy without entropy =    -1005.27626565  energy(sigma->0) =    -1005.27626565


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




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


    POTLOK:  cpu time      0.4657: real time      0.4669
    SETDIJ:  cpu time      1.8285: real time      1.8328
    TRIAL :  cpu time      1.8513: real time      1.8559
    CORREC:  cpu time      3.1903: real time      3.1981
    CHARGE:  cpu time      0.1922: real time      0.1927
    --------------------------------------------
      LOOP:  cpu time      7.5291: real time      7.5475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7925447E-02  (-0.5067057E-02)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2522821 magnetization       0.0282837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.18722599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58832813
  PAW double counting   =     84719.64433073   -92155.37264178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.50468261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.28419110 eV

  energy without entropy =    -1005.28419110  energy(sigma->0) =    -1005.28419110


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




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


    POTLOK:  cpu time      0.4888: real time      0.4899
    SETDIJ:  cpu time      1.8277: real time      1.8320
    TRIAL :  cpu time      1.8926: real time      1.8973
    CORREC:  cpu time      3.2530: real time      3.2609
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.6060: real time      7.6247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4868904E-02  (-0.2690592E-02)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2417359 magnetization       0.0288417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66172.33436059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49156614
  PAW double counting   =     84723.06140223   -92157.29267582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.76269239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.28906001 eV

  energy without entropy =    -1005.28906001  energy(sigma->0) =    -1005.28906001


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




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


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.8788: real time      1.8835
    TRIAL :  cpu time      1.9672: real time      1.9722
    CORREC:  cpu time      3.2681: real time      3.2762
    CHARGE:  cpu time      0.1788: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      7.7496: real time      7.7689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2695241E-02  (-0.2407607E-02)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2502548 magnetization       0.0294857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66172.21518363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47813527
  PAW double counting   =     84724.91803408   -92159.11882750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.90161388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29175525 eV

  energy without entropy =    -1005.29175525  energy(sigma->0) =    -1005.29175525


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




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


    POTLOK:  cpu time      0.5155: real time      0.5167
    SETDIJ:  cpu time      1.8523: real time      1.8567
    TRIAL :  cpu time      1.8324: real time      1.8369
    CORREC:  cpu time      3.2196: real time      3.2275
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.5692: real time      7.5877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2357228E-02  (-0.2405294E-02)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2552846 magnetization       0.0294079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66172.80904188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50538375
  PAW double counting   =     84724.81593612   -92159.93467940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.41941149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29411247 eV

  energy without entropy =    -1005.29411247  energy(sigma->0) =    -1005.29411247


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




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


    POTLOK:  cpu time      0.5309: real time      0.5322
    SETDIJ:  cpu time      1.8430: real time      1.8473
    TRIAL :  cpu time      1.8397: real time      1.8443
    CORREC:  cpu time      3.1838: real time      3.1917
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.5449: real time      7.5635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2502734E-02  (-0.1232517E-02)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2542795 magnetization       0.0284499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66172.10168090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49241360
  PAW double counting   =     84721.40356535   -92156.87514780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.76346587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29661521 eV

  energy without entropy =    -1005.29661521  energy(sigma->0) =    -1005.29661521


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




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


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.8533: real time      1.8577
    TRIAL :  cpu time      1.8784: real time      1.8830
    CORREC:  cpu time      3.1928: real time      3.2006
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.5341: real time      7.5528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271471E-02  (-0.1107239E-02)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2474472 magnetization       0.0272270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66172.32167079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51504941
  PAW double counting   =     84719.25195616   -92154.73065423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.56026765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29788668 eV

  energy without entropy =    -1005.29788668  energy(sigma->0) =    -1005.29788668


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




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


    POTLOK:  cpu time      0.4695: real time      0.4706
    SETDIJ:  cpu time      1.8519: real time      1.8563
    TRIAL :  cpu time      1.9973: real time      2.0053
    CORREC:  cpu time      3.2611: real time      3.2690
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.7342: real time      7.7564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1107168E-02  (-0.7701833E-03)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2370603 magnetization       0.0267867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66173.06731011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56140185
  PAW double counting   =     84717.23215801   -92152.40423318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.16871084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29899385 eV

  energy without entropy =    -1005.29899385  energy(sigma->0) =    -1005.29899385


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




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


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.8445: real time      1.8488
    TRIAL :  cpu time      1.8360: real time      1.8405
    CORREC:  cpu time      3.2328: real time      3.2407
    CHARGE:  cpu time      0.1771: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      7.5489: real time      7.5676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7546494E-03  (-0.3514586E-03)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2336197 magnetization       0.0271448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66173.09759529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57606500
  PAW double counting   =     84715.14370000   -92149.61894389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.85067473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29974850 eV

  energy without entropy =    -1005.29974850  energy(sigma->0) =    -1005.29974850


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




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


    POTLOK:  cpu time      0.5268: real time      0.5280
    SETDIJ:  cpu time      1.8353: real time      1.8396
    TRIAL :  cpu time      1.8506: real time      1.8552
    CORREC:  cpu time      3.2478: real time      3.2557
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.6112: real time      7.6300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3429358E-03  (-0.2161171E-03)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2343736 magnetization       0.0275807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66173.30141097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59094133
  PAW double counting   =     84714.37662701   -92148.59018501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.92376422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30009143 eV

  energy without entropy =    -1005.30009143  energy(sigma->0) =    -1005.30009143


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




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


    POTLOK:  cpu time      0.4701: real time      0.4712
    SETDIJ:  cpu time      1.8408: real time      1.8451
    TRIAL :  cpu time      1.8532: real time      1.8578
    CORREC:  cpu time      3.1785: real time      3.1863
    CHARGE:  cpu time      0.1869: real time      0.1873
    --------------------------------------------
      LOOP:  cpu time      7.5303: real time      7.5489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2120475E-03  (-0.2425381E-03)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2363622 magnetization       0.0279162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66173.67986772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61030784
  PAW double counting   =     84714.20984203   -92148.43454575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.55374031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30030348 eV

  energy without entropy =    -1005.30030348  energy(sigma->0) =    -1005.30030348


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




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


    POTLOK:  cpu time      0.5283: real time      0.5296
    SETDIJ:  cpu time      1.9801: real time      1.9847
    TRIAL :  cpu time      1.9369: real time      1.9417
    CORREC:  cpu time      3.2213: real time      3.2292
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.8106: real time      7.8300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2679249E-03  (-0.1183363E-03)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2363655 magnetization       0.0276244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66173.99233310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62769619
  PAW double counting   =     84713.98524025   -92148.23529803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.23357714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30057140 eV

  energy without entropy =    -1005.30057140  energy(sigma->0) =    -1005.30057140


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




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


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8361: real time      1.8405
    TRIAL :  cpu time      1.8482: real time      1.8528
    CORREC:  cpu time      3.2218: real time      3.2296
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5160: real time      7.5347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189636E-03  (-0.1179193E-03)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2377948 magnetization       0.0272194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66173.92091936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62490802
  PAW double counting   =     84713.98598647   -92148.20958102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.32878489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30069037 eV

  energy without entropy =    -1005.30069037  energy(sigma->0) =    -1005.30069037


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




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


    POTLOK:  cpu time      0.5315: real time      0.5328
    SETDIJ:  cpu time      1.8354: real time      1.8398
    TRIAL :  cpu time      1.8370: real time      1.8417
    CORREC:  cpu time      3.1930: real time      3.2008
    CHARGE:  cpu time      0.1848: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      7.5828: real time      7.6016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334602E-03  (-0.1161439E-03)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2386409 magnetization       0.0270596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.10703573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63199356
  PAW double counting   =     84714.39237235   -92148.70911183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.05674258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30082383 eV

  energy without entropy =    -1005.30082383  energy(sigma->0) =    -1005.30082383


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




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


    POTLOK:  cpu time      0.4714: real time      0.4725
    SETDIJ:  cpu time      1.8332: real time      1.8376
    TRIAL :  cpu time      1.8444: real time      1.8491
    CORREC:  cpu time      3.1913: real time      3.1992
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.4919: real time      7.5103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195386E-03  (-0.1281146E-03)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2385626 magnetization       0.0270891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.28470548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63873208
  PAW double counting   =     84714.81621311   -92149.19159780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.82728569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30094337 eV

  energy without entropy =    -1005.30094337  energy(sigma->0) =    -1005.30094337


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




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


    POTLOK:  cpu time      0.5293: real time      0.5306
    SETDIJ:  cpu time      1.9315: real time      1.9449
    TRIAL :  cpu time      1.9831: real time      1.9881
    CORREC:  cpu time      3.2418: real time      3.2497
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.8296: real time      7.8578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313532E-03  (-0.6357043E-04)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2374760 magnetization       0.0272810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.41854815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64365343
  PAW double counting   =     84715.25913277   -92149.62882073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.70419246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30107472 eV

  energy without entropy =    -1005.30107472  energy(sigma->0) =    -1005.30107472


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




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


    POTLOK:  cpu time      0.4580: real time      0.4590
    SETDIJ:  cpu time      1.8691: real time      1.8735
    TRIAL :  cpu time      1.8584: real time      1.8630
    CORREC:  cpu time      3.2432: real time      3.2511
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.5891: real time      7.6076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6800699E-04  (-0.2250514E-04)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2370793 magnetization       0.0273249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.44182160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64420528
  PAW double counting   =     84715.43675717   -92149.74047479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.74750921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30114273 eV

  energy without entropy =    -1005.30114273  energy(sigma->0) =    -1005.30114273


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




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


    POTLOK:  cpu time      0.5257: real time      0.5269
    SETDIJ:  cpu time      1.8359: real time      1.8402
    TRIAL :  cpu time      1.8356: real time      1.8402
    CORREC:  cpu time      3.2152: real time      3.2231
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5636: real time      7.5824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2238205E-04  (-0.3340043E-04)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2356404 magnetization       0.0274108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.46864027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64506827
  PAW double counting   =     84715.47167190   -92149.76190520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.73506024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30116511 eV

  energy without entropy =    -1005.30116511  energy(sigma->0) =    -1005.30116511


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




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


    POTLOK:  cpu time      0.4770: real time      0.4782
    SETDIJ:  cpu time      1.8495: real time      1.8539
    TRIAL :  cpu time      1.8441: real time      1.8487
    CORREC:  cpu time      3.2441: real time      3.2520
    CHARGE:  cpu time      0.1803: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      7.5961: real time      7.6149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3850294E-04  (-0.3848175E-04)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2335607 magnetization       0.0273966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.47836177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64500992
  PAW double counting   =     84715.50151228   -92149.72298505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.79407941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30120361 eV

  energy without entropy =    -1005.30120361  energy(sigma->0) =    -1005.30120361


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




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


    POTLOK:  cpu time      0.5449: real time      0.5462
    SETDIJ:  cpu time      1.8804: real time      1.8848
    TRIAL :  cpu time      1.9802: real time      1.9851
    CORREC:  cpu time      3.3007: real time      3.3088
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.8502: real time      7.8696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4207889E-04  (-0.4549348E-04)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2316502 magnetization       0.0273154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.40750627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64182941
  PAW double counting   =     84715.45934560   -92149.56311557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.97949928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30124569 eV

  energy without entropy =    -1005.30124569  energy(sigma->0) =    -1005.30124569


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




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


    POTLOK:  cpu time      0.4555: real time      0.4566
    SETDIJ:  cpu time      1.8653: real time      1.8697
    TRIAL :  cpu time      1.9211: real time      1.9258
    CORREC:  cpu time      3.2070: real time      3.2148
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6018: real time      7.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5062217E-04  (-0.4551229E-04)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2310370 magnetization       0.0272042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.40133607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64107199
  PAW double counting   =     84715.52286039   -92149.53565962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.07593342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30129631 eV

  energy without entropy =    -1005.30129631  energy(sigma->0) =    -1005.30129631


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




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


    POTLOK:  cpu time      0.4558: real time      0.4569
    SETDIJ:  cpu time      1.8401: real time      1.8445
    TRIAL :  cpu time      1.8438: real time      1.8485
    CORREC:  cpu time      3.1913: real time      3.1991
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.4833: real time      7.5020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4934936E-04  (-0.5587286E-04)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2300208 magnetization       0.0269940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.52329125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64539421
  PAW double counting   =     84715.76973530   -92149.79088552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.94999882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30134566 eV

  energy without entropy =    -1005.30134566  energy(sigma->0) =    -1005.30134566


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




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


    POTLOK:  cpu time      0.4729: real time      0.4740
    SETDIJ:  cpu time      1.8427: real time      1.8471
    TRIAL :  cpu time      1.8407: real time      1.8453
    CORREC:  cpu time      3.2114: real time      3.2192
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.5328: real time      7.5515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5739943E-04  (-0.3025958E-04)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2287732 magnetization       0.0269004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.61018654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64844573
  PAW double counting   =     84716.06051629   -92150.07212958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.87574938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30140306 eV

  energy without entropy =    -1005.30140306  energy(sigma->0) =    -1005.30140306


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




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


    POTLOK:  cpu time      0.5414: real time      0.5462
    SETDIJ:  cpu time      1.8295: real time      1.8354
    TRIAL :  cpu time      2.0482: real time      2.0543
    CORREC:  cpu time      3.2767: real time      3.2848
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.8397: real time      7.8651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3067116E-04  (-0.1179766E-04)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2281482 magnetization       0.0269374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.58884923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64768364
  PAW double counting   =     84716.18777884   -92150.14979650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.94595090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30143373 eV

  energy without entropy =    -1005.30143373  energy(sigma->0) =    -1005.30143373


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




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


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8359: real time      1.8403
    TRIAL :  cpu time      1.8537: real time      1.8583
    CORREC:  cpu time      3.2088: real time      3.2167
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.5001: real time      7.5185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086270E-04  (-0.3896156E-05)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2279273 magnetization       0.0269886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.60202189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64835003
  PAW double counting   =     84716.27600362   -92150.21790462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.95357215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30144460 eV

  energy without entropy =    -1005.30144460  energy(sigma->0) =    -1005.30144460


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




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


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      1.8283: real time      1.8326
    TRIAL :  cpu time      1.8641: real time      1.8687
    CORREC:  cpu time      3.2026: real time      3.2104
    EDDIAG:  cpu time      0.5167: real time      0.5179
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      8.0233: real time      8.0430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2196393E-05  (-0.2296396E-05)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2278307 magnetization       0.0270167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.97683723
  Ewald energy   TEWEN  =     -3424.70597842
  -Hartree energ DENC   =    -66174.63039040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64955773
  PAW double counting   =     84716.33640257   -92150.27637400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.92834311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30144679 eV

  energy without entropy =    -1005.30144679  energy(sigma->0) =    -1005.30144679


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


  average scaling for gradient   0.1356


 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 -86.3759       2 -54.2457       3 -52.8085       4 -54.9913       5 -54.9603
       6 -50.7371       7 -51.9756       8 -52.6802       9 -50.2573      10-103.8724
      11-104.7391      12-103.9741      13-105.2864      14-106.2035      15-105.0961
      16-105.4146      17-106.4548      18-105.7068      19-105.1611      20-105.6541
      21-105.4700      22-104.1584      23-105.9714      24 -85.3778      25 -85.3490
      26 -86.3594      27 -84.6374      28 -85.4953      29 -85.5913      30 -84.9497
      31 -83.9109      32 -86.6170      33 -85.5099      34 -85.2191      35 -84.4996
      36 -86.1380      37 -86.3116      38-126.5074      39-122.8850      40-125.7228
      41-125.1339      42-127.4140      43-125.4872      44-125.6999      45-123.3697
      46-122.4781      47-124.7151      48-127.2476      49-125.5585      50-125.5539
      51-125.4608      52-125.2204      53-126.3861      54-124.4264      55-125.0925
      56-124.2007      57-122.6895      58-126.4343      59-125.2640      60-127.1684
      61-125.2764      62-125.3645      63-123.7130      64-124.3178      65-125.0047
      66-125.5224      67-125.2529      68-125.8437      69-124.3643      70-125.5239
      71-127.2399      72-122.5250      73-126.4662      74-124.1684      75-123.1262
      76-125.0079      77-126.3669      78-126.7541      79-126.6287      80-122.6655
      81-126.1533      82-124.8037      83-124.7760      84-126.1214      85-124.0601
      86-124.9236      87-125.8166      88-125.5450      89-126.9326      90-124.1182
      91-125.2817      92-125.6508      93-123.0055      94-125.6941      95-126.9882
      96-125.3753      97-123.6314      98-124.0916      99-125.1076     100-126.0915
     101-124.5839     102-126.6087     103-126.7900     104-127.3823     105-122.2850
     106-124.2113     107-125.6101     108-125.4098     109-125.0712
 
 
 
 E-fermi :   1.8084     XC(G=0):  -6.6210     alpha+bet : -6.0943

 Fermi energy:         1.8084188391

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9403      1.00000
      2    -140.9172      1.00000
      3    -140.1947      1.00000
      4    -138.7401      1.00000
      5    -138.6202      1.00000
      6    -137.9078      1.00000
      7    -136.6711      1.00000
      8    -136.1890      1.00000
      9    -113.7091      1.00000
     10    -107.2784      1.00000
     11    -107.0278      1.00000
     12    -106.7942      1.00000
     13    -106.5325      1.00000
     14    -106.4796      1.00000
     15    -106.2892      1.00000
     16    -106.2377      1.00000
     17    -106.1101      1.00000
     18    -105.9852      1.00000
     19    -105.9194      1.00000
     20    -105.5623      1.00000
     21    -104.9815      1.00000
     22    -104.7972      1.00000
     23    -104.6954      1.00000
     24     -95.1785      1.00000
     25     -95.1638      1.00000
     26     -95.1558      1.00000
     27     -95.1392      1.00000
     28     -95.1355      1.00000
     29     -95.1157      1.00000
     30     -94.4325      1.00000
     31     -94.4159      1.00000
     32     -94.3871      1.00000
     33     -93.0134      1.00000
     34     -92.9524      1.00000
     35     -92.9003      1.00000
     36     -92.8960      1.00000
     37     -92.8188      1.00000
     38     -92.7895      1.00000
     39     -92.2034      1.00000
     40     -92.0884      1.00000
     41     -92.0828      1.00000
     42     -90.8959      1.00000
     43     -90.8863      1.00000
     44     -90.8757      1.00000
     45     -90.4088      1.00000
     46     -90.4041      1.00000
     47     -90.3936      1.00000
     48     -69.6437      1.00000
     49     -69.6261      1.00000
     50     -69.5931      1.00000
     51     -67.0371      1.00000
     52     -67.0018      1.00000
     53     -66.9835      1.00000
     54     -66.7881      1.00000
     55     -66.7437      1.00000
     56     -66.7382      1.00000
     57     -66.5497      1.00000
     58     -66.5197      1.00000
     59     -66.5006      1.00000
     60     -66.2857      1.00000
     61     -66.2624      1.00000
     62     -66.2510      1.00000
     63     -66.2342      1.00000
     64     -66.2078      1.00000
     65     -66.1658      1.00000
     66     -66.0508      1.00000
     67     -66.0461      1.00000
     68     -66.0107      1.00000
     69     -65.9694      1.00000
     70     -65.9571      1.00000
     71     -65.9190      1.00000
     72     -65.8545      1.00000
     73     -65.8455      1.00000
     74     -65.8157      1.00000
     75     -65.7492      1.00000
     76     -65.7226      1.00000
     77     -65.6671      1.00000
     78     -65.6612      1.00000
     79     -65.6503      1.00000
     80     -65.6330      1.00000
     81     -65.3427      1.00000
     82     -65.3023      1.00000
     83     -65.2242      1.00000
     84     -64.7548      1.00000
     85     -64.7196      1.00000
     86     -64.6542      1.00000
     87     -64.5644      1.00000
     88     -64.5242      1.00000
     89     -64.4873      1.00000
     90     -64.4702      1.00000
     91     -64.4265      1.00000
     92     -64.3725      1.00000
     93     -26.1237      1.00000
     94     -26.0480      1.00000
     95     -25.6991      1.00000
     96     -25.2045      1.00000
     97     -25.0682      1.00000
     98     -24.9888      1.00000
     99     -24.8986      1.00000
    100     -24.8712      1.00000
    101     -24.7442      1.00000
    102     -24.5565      1.00000
    103     -24.2393      1.00000
    104     -24.2308      1.00000
    105     -23.9087      1.00000
    106     -23.8829      1.00000
    107     -23.7984      1.00000
    108     -23.7444      1.00000
    109     -23.6889      1.00000
    110     -23.3848      1.00000
    111     -23.3251      1.00000
    112     -23.2976      1.00000
    113     -23.1974      1.00000
    114     -23.1715      1.00000
    115     -23.1418      1.00000
    116     -23.1071      1.00000
    117     -23.0161      1.00000
    118     -22.9430      1.00000
    119     -22.8779      1.00000
    120     -22.8341      1.00000
    121     -22.8216      1.00000
    122     -22.5956      1.00000
    123     -22.5304      1.00000
    124     -22.4193      1.00000
    125     -22.3417      1.00000
    126     -22.2818      1.00000
    127     -22.2675      1.00000
    128     -22.2523      1.00000
    129     -22.1967      1.00000
    130     -22.1118      1.00000
    131     -22.0895      1.00000
    132     -22.0392      1.00000
    133     -21.9922      1.00000
    134     -21.9695      1.00000
    135     -21.9378      1.00000
    136     -21.8611      1.00000
    137     -21.8384      1.00000
    138     -21.7706      1.00000
    139     -21.7160      1.00000
    140     -21.5959      1.00000
    141     -21.5536      1.00000
    142     -21.4979      1.00000
    143     -21.4929      1.00000
    144     -21.4059      1.00000
    145     -21.2731      1.00000
    146     -21.2458      1.00000
    147     -20.9992      1.00000
    148     -20.9058      1.00000
    149     -20.8342      1.00000
    150     -20.7522      1.00000
    151     -20.6578      1.00000
    152     -20.5907      1.00000
    153     -20.4187      1.00000
    154     -20.3091      1.00000
    155     -20.2971      1.00000
    156     -19.9238      1.00000
    157     -19.8296      1.00000
    158     -19.5974      1.00000
    159     -19.2213      1.00000
    160     -19.0482      1.00000
    161     -18.9184      1.00000
    162     -18.7555      1.00000
    163     -18.6174      1.00000
    164     -18.4666      1.00000
    165     -14.6406      1.00000
    166     -14.5401      1.00000
    167     -13.7394      1.00000
    168     -13.4698      1.00000
    169     -13.3754      1.00000
    170     -12.7390      1.00000
    171     -12.5325      1.00000
    172     -12.4283      1.00000
    173     -12.3876      1.00000
    174     -12.1470      1.00000
    175     -11.7897      1.00000
    176     -11.7295      1.00000
    177     -11.6078      1.00000
    178     -11.3401      1.00000
    179     -11.3081      1.00000
    180     -11.2173      1.00000
    181     -11.1687      1.00000
    182     -11.0369      1.00000
    183     -10.7564      1.00000
    184     -10.7030      1.00000
    185     -10.5532      1.00000
    186     -10.4981      1.00000
    187     -10.3360      1.00000
    188     -10.2459      1.00000
    189     -10.1113      1.00000
    190     -10.0683      1.00000
    191      -9.9251      1.00000
    192      -9.8983      1.00000
    193      -9.8210      1.00000
    194      -9.7797      1.00000
    195      -9.7582      1.00000
    196      -9.6860      1.00000
    197      -9.6073      1.00000
    198      -9.4920      1.00000
    199      -9.3980      1.00000
    200      -9.3374      1.00000
    201      -9.2327      1.00000
    202      -9.1423      1.00000
    203      -9.0372      1.00000
    204      -8.9348      1.00000
    205      -8.9140      1.00000
    206      -8.8548      1.00000
    207      -8.8425      1.00000
    208      -8.7645      1.00000
    209      -8.7079      1.00000
    210      -8.6641      1.00000
    211      -8.5638      1.00000
    212      -8.5404      1.00000
    213      -8.4884      1.00000
    214      -8.4372      1.00000
    215      -8.3776      1.00000
    216      -8.3379      1.00000
    217      -8.2818      1.00000
    218      -8.1100      1.00000
    219      -8.0497      1.00000
    220      -8.0157      1.00000
    221      -8.0115      1.00000
    222      -7.9422      1.00000
    223      -7.8218      1.00000
    224      -7.7526      1.00000
    225      -7.6724      1.00000
    226      -7.6464      1.00000
    227      -7.5961      1.00000
    228      -7.4997      1.00000
    229      -7.4292      1.00000
    230      -7.3950      1.00000
    231      -7.3559      1.00000
    232      -7.3148      1.00000
    233      -7.2941      1.00000
    234      -7.1965      1.00000
    235      -7.1710      1.00000
    236      -7.1530      1.00000
    237      -7.0844      1.00000
    238      -7.0129      1.00000
    239      -6.9531      1.00000
    240      -6.8900      1.00000
    241      -6.8367      1.00000
    242      -6.7551      1.00000
    243      -6.7414      1.00000
    244      -6.7177      1.00000
    245      -6.6738      1.00000
    246      -6.6462      1.00000
    247      -6.6091      1.00000
    248      -6.5782      1.00000
    249      -6.5343      1.00000
    250      -6.4668      1.00000
    251      -6.4269      1.00000
    252      -6.3584      1.00000
    253      -6.3175      1.00000
    254      -6.2907      1.00000
    255      -6.2464      1.00000
    256      -6.2171      1.00000
    257      -6.1733      1.00000
    258      -6.1588      1.00000
    259      -6.1170      1.00000
    260      -6.0631      1.00000
    261      -6.0574      1.00000
    262      -6.0169      1.00000
    263      -6.0105      1.00000
    264      -5.9675      1.00000
    265      -5.9587      1.00000
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    411       6.0257      0.00000
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    415       6.2641      0.00000
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    520       9.6899      0.00000
 Fermi energy:         1.8084188391

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9403      1.00000
      2    -140.9167      1.00000
      3    -140.1946      1.00000
      4    -138.7400      1.00000
      5    -138.6200      1.00000
      6    -137.9077      1.00000
      7    -136.6711      1.00000
      8    -136.1890      1.00000
      9    -113.6838      1.00000
     10    -107.2784      1.00000
     11    -107.0278      1.00000
     12    -106.7942      1.00000
     13    -106.5325      1.00000
     14    -106.4793      1.00000
     15    -106.2892      1.00000
     16    -106.2376      1.00000
     17    -106.1100      1.00000
     18    -105.9852      1.00000
     19    -105.9193      1.00000
     20    -105.5623      1.00000
     21    -104.9815      1.00000
     22    -104.7971      1.00000
     23    -104.6954      1.00000
     24     -95.1784      1.00000
     25     -95.1638      1.00000
     26     -95.1557      1.00000
     27     -95.1389      1.00000
     28     -95.1355      1.00000
     29     -95.1156      1.00000
     30     -94.4325      1.00000
     31     -94.4160      1.00000
     32     -94.3871      1.00000
     33     -93.0133      1.00000
     34     -92.9524      1.00000
     35     -92.9001      1.00000
     36     -92.8959      1.00000
     37     -92.8182      1.00000
     38     -92.7891      1.00000
     39     -92.2034      1.00000
     40     -92.0884      1.00000
     41     -92.0828      1.00000
     42     -90.8959      1.00000
     43     -90.8863      1.00000
     44     -90.8757      1.00000
     45     -90.4088      1.00000
     46     -90.4041      1.00000
     47     -90.3936      1.00000
     48     -69.6201      1.00000
     49     -69.6063      1.00000
     50     -69.5241      1.00000
     51     -67.0371      1.00000
     52     -67.0017      1.00000
     53     -66.9835      1.00000
     54     -66.7881      1.00000
     55     -66.7437      1.00000
     56     -66.7382      1.00000
     57     -66.5497      1.00000
     58     -66.5197      1.00000
     59     -66.5006      1.00000
     60     -66.2857      1.00000
     61     -66.2623      1.00000
     62     -66.2509      1.00000
     63     -66.2341      1.00000
     64     -66.2076      1.00000
     65     -66.1644      1.00000
     66     -66.0508      1.00000
     67     -66.0460      1.00000
     68     -66.0108      1.00000
     69     -65.9691      1.00000
     70     -65.9571      1.00000
     71     -65.9188      1.00000
     72     -65.8545      1.00000
     73     -65.8454      1.00000
     74     -65.8156      1.00000
     75     -65.7491      1.00000
     76     -65.7226      1.00000
     77     -65.6671      1.00000
     78     -65.6611      1.00000
     79     -65.6501      1.00000
     80     -65.6328      1.00000
     81     -65.3427      1.00000
     82     -65.3023      1.00000
     83     -65.2241      1.00000
     84     -64.7548      1.00000
     85     -64.7196      1.00000
     86     -64.6542      1.00000
     87     -64.5644      1.00000
     88     -64.5242      1.00000
     89     -64.4873      1.00000
     90     -64.4701      1.00000
     91     -64.4265      1.00000
     92     -64.3725      1.00000
     93     -26.1221      1.00000
     94     -26.0474      1.00000
     95     -25.6947      1.00000
     96     -25.2031      1.00000
     97     -25.0676      1.00000
     98     -24.9791      1.00000
     99     -24.8983      1.00000
    100     -24.8710      1.00000
    101     -24.7298      1.00000
    102     -24.5564      1.00000
    103     -24.2354      1.00000
    104     -24.2293      1.00000
    105     -23.9004      1.00000
    106     -23.8747      1.00000
    107     -23.7979      1.00000
    108     -23.7397      1.00000
    109     -23.6862      1.00000
    110     -23.3824      1.00000
    111     -23.3238      1.00000
    112     -23.2933      1.00000
    113     -23.1967      1.00000
    114     -23.1712      1.00000
    115     -23.1400      1.00000
    116     -23.1059      1.00000
    117     -23.0010      1.00000
    118     -22.9394      1.00000
    119     -22.8777      1.00000
    120     -22.8241      1.00000
    121     -22.8099      1.00000
    122     -22.5955      1.00000
    123     -22.5303      1.00000
    124     -22.4192      1.00000
    125     -22.3413      1.00000
    126     -22.2774      1.00000
    127     -22.2554      1.00000
    128     -22.2248      1.00000
    129     -22.1913      1.00000
    130     -22.1066      1.00000
    131     -22.0834      1.00000
    132     -22.0297      1.00000
    133     -21.9887      1.00000
    134     -21.9656      1.00000
    135     -21.9255      1.00000
    136     -21.8574      1.00000
    137     -21.8368      1.00000
    138     -21.7622      1.00000
    139     -21.7157      1.00000
    140     -21.5721      1.00000
    141     -21.5454      1.00000
    142     -21.4904      1.00000
    143     -21.4676      1.00000
    144     -21.3758      1.00000
    145     -21.2723      1.00000
    146     -21.2352      1.00000
    147     -20.9977      1.00000
    148     -20.9040      1.00000
    149     -20.8326      1.00000
    150     -20.7516      1.00000
    151     -20.6563      1.00000
    152     -20.5593      1.00000
    153     -20.4087      1.00000
    154     -20.2986      1.00000
    155     -20.2969      1.00000
    156     -19.9233      1.00000
    157     -19.8294      1.00000
    158     -19.5968      1.00000
    159     -19.2213      1.00000
    160     -19.0481      1.00000
    161     -18.9183      1.00000
    162     -18.7555      1.00000
    163     -18.6174      1.00000
    164     -18.4664      1.00000
    165     -14.6381      1.00000
    166     -14.5386      1.00000
    167     -13.7361      1.00000
    168     -13.4678      1.00000
    169     -13.3736      1.00000
    170     -12.7349      1.00000
    171     -12.5308      1.00000
    172     -12.4246      1.00000
    173     -12.3831      1.00000
    174     -12.1466      1.00000
    175     -11.7872      1.00000
    176     -11.7274      1.00000
    177     -11.6064      1.00000
    178     -11.3348      1.00000
    179     -11.3051      1.00000
    180     -11.2152      1.00000
    181     -11.1661      1.00000
    182     -11.0286      1.00000
    183     -10.7520      1.00000
    184     -10.6991      1.00000
    185     -10.5507      1.00000
    186     -10.4952      1.00000
    187     -10.3339      1.00000
    188     -10.2433      1.00000
    189     -10.1047      1.00000
    190     -10.0663      1.00000
    191      -9.9193      1.00000
    192      -9.8966      1.00000
    193      -9.8173      1.00000
    194      -9.7778      1.00000
    195      -9.7563      1.00000
    196      -9.6850      1.00000
    197      -9.6063      1.00000
    198      -9.4904      1.00000
    199      -9.3929      1.00000
    200      -9.3343      1.00000
    201      -9.2274      1.00000
    202      -9.1291      1.00000
    203      -9.0367      1.00000
    204      -8.9321      1.00000
    205      -8.9123      1.00000
    206      -8.8507      1.00000
    207      -8.8390      1.00000
    208      -8.7619      1.00000
    209      -8.7020      1.00000
    210      -8.6516      1.00000
    211      -8.5595      1.00000
    212      -8.5372      1.00000
    213      -8.4740      1.00000
    214      -8.4320      1.00000
    215      -8.3739      1.00000
    216      -8.3357      1.00000
    217      -8.2801      1.00000
    218      -8.0972      1.00000
    219      -8.0486      1.00000
    220      -8.0148      1.00000
    221      -8.0100      1.00000
    222      -7.9391      1.00000
    223      -7.8163      1.00000
    224      -7.7476      1.00000
    225      -7.6610      1.00000
    226      -7.6417      1.00000
    227      -7.5922      1.00000
    228      -7.4954      1.00000
    229      -7.4235      1.00000
    230      -7.3913      1.00000
    231      -7.3493      1.00000
    232      -7.3083      1.00000
    233      -7.2860      1.00000
    234      -7.1952      1.00000
    235      -7.1586      1.00000
    236      -7.1478      1.00000
    237      -7.0792      1.00000
    238      -7.0082      1.00000
    239      -6.9492      1.00000
    240      -6.8863      1.00000
    241      -6.8291      1.00000
    242      -6.7531      1.00000
    243      -6.7391      1.00000
    244      -6.7140      1.00000
    245      -6.6690      1.00000
    246      -6.6423      1.00000
    247      -6.6024      1.00000
    248      -6.5747      1.00000
    249      -6.5333      1.00000
    250      -6.4629      1.00000
    251      -6.4172      1.00000
    252      -6.3543      1.00000
    253      -6.3032      1.00000
    254      -6.2579      1.00000
    255      -6.2428      1.00000
    256      -6.2087      1.00000
    257      -6.1707      1.00000
    258      -6.1547      1.00000
    259      -6.1084      1.00000
    260      -6.0616      1.00000
    261      -6.0505      1.00000
    262      -6.0104      1.00000
    263      -6.0025      1.00000
    264      -5.9592      1.00000
    265      -5.9522      1.00000
    266      -5.9158      1.00000
    267      -5.8691      1.00000
    268      -5.8588      1.00000
    269      -5.8225      1.00000
    270      -5.8098      1.00000
    271      -5.7631      1.00000
    272      -5.7290      1.00000
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    274      -5.6814      1.00000
    275      -5.6618      1.00000
    276      -5.6039      1.00000
    277      -5.5772      1.00000
    278      -5.5618      1.00000
    279      -5.5122      1.00000
    280      -5.5073      1.00000
    281      -5.4863      1.00000
    282      -5.4292      1.00000
    283      -5.4223      1.00000
    284      -5.3822      1.00000
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    287      -5.2949      1.00000
    288      -5.2662      1.00000
    289      -5.2415      1.00000
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    292      -5.1895      1.00000
    293      -5.1787      1.00000
    294      -5.1525      1.00000
    295      -5.1255      1.00000
    296      -5.0994      1.00000
    297      -5.0507      1.00000
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    299      -4.9896      1.00000
    300      -4.9818      1.00000
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    311      -4.6395      1.00000
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    315      -4.5257      1.00000
    316      -4.5139      1.00000
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    318      -4.4697      1.00000
    319      -4.4266      1.00000
    320      -4.4013      1.00000
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    333      -3.9549      1.00000
    334      -3.9248      1.00000
    335      -3.9084      1.00000
    336      -3.8399      1.00000
    337      -3.8322      1.00000
    338      -3.8180      1.00000
    339      -3.8008      1.00000
    340      -3.7706      1.00000
    341      -3.7591      1.00000
    342      -3.7395      1.00000
    343      -3.7058      1.00000
    344      -3.6642      1.00000
    345      -3.6024      1.00000
    346      -3.5796      1.00000
    347      -3.5577      1.00000
    348      -3.5390      1.00000
    349      -3.4780      1.00000
    350      -3.3569      1.00000
    351      -3.3247      1.00000
    352      -3.2951      1.00000
    353      -3.2853      1.00000
    354      -3.2579      1.00000
    355      -3.2345      1.00000
    356      -3.2237      1.00000
    357      -3.1861      1.00000
    358      -3.1223      1.00000
    359      -3.0837      1.00000
    360      -3.0470      1.00000
    361      -2.9103      1.00000
    362      -2.9011      1.00000
    363      -2.8614      1.00000
    364      -2.8359      1.00000
    365      -2.7600      1.00000
    366      -2.7463      1.00000
    367      -2.6820      1.00000
    368      -2.6579      1.00000
    369      -2.5444      1.00000
    370      -2.4970      1.00000
    371      -2.4532      1.00000
    372      -2.3037      1.00000
    373      -2.2809      1.00000
    374      -2.1453      1.00000
    375      -1.8106      1.00000
    376      -1.6906      1.00000
    377      -1.6511      1.00000
    378      -1.4340      1.00000
    379      -1.2638      1.00000
    380      -1.1196      1.00000
    381      -0.1627      1.00000
    382      -0.1605      1.00000
    383      -0.1103      1.00000
    384      -0.0168      1.00000
    385       0.1313      1.00000
    386       2.5061      0.00000
    387       3.4005      0.00000
    388       4.0604      0.00000
    389       4.4726      0.00000
    390       4.5474      0.00000
    391       4.5895      0.00000
    392       4.7121      0.00000
    393       4.7744      0.00000
    394       5.0462      0.00000
    395       5.1073      0.00000
    396       5.1955      0.00000
    397       5.2434      0.00000
    398       5.3623      0.00000
    399       5.4059      0.00000
    400       5.4675      0.00000
    401       5.5485      0.00000
    402       5.5551      0.00000
    403       5.6439      0.00000
    404       5.6981      0.00000
    405       5.7576      0.00000
    406       5.7917      0.00000
    407       5.8144      0.00000
    408       5.8732      0.00000
    409       5.9705      0.00000
    410       5.9981      0.00000
    411       6.0509      0.00000
    412       6.0677      0.00000
    413       6.1446      0.00000
    414       6.1876      0.00000
    415       6.3129      0.00000
    416       6.3196      0.00000
    417       6.3542      0.00000
    418       6.3774      0.00000
    419       6.4096      0.00000
    420       6.4388      0.00000
    421       6.4715      0.00000
    422       6.5190      0.00000
    423       6.5954      0.00000
    424       6.6245      0.00000
    425       6.6561      0.00000
    426       6.6659      0.00000
    427       6.7897      0.00000
    428       6.8225      0.00000
    429       6.8323      0.00000
    430       6.8618      0.00000
    431       6.8867      0.00000
    432       6.9470      0.00000
    433       7.0124      0.00000
    434       7.0307      0.00000
    435       7.0689      0.00000
    436       7.1184      0.00000
    437       7.1477      0.00000
    438       7.1590      0.00000
    439       7.1923      0.00000
    440       7.2642      0.00000
    441       7.2744      0.00000
    442       7.2945      0.00000
    443       7.3071      0.00000
    444       7.3172      0.00000
    445       7.3777      0.00000
    446       7.4320      0.00000
    447       7.4636      0.00000
    448       7.4840      0.00000
    449       7.4861      0.00000
    450       7.5360      0.00000
    451       7.5441      0.00000
    452       7.5565      0.00000
    453       7.6135      0.00000
    454       7.6440      0.00000
    455       7.6796      0.00000
    456       7.7099      0.00000
    457       7.7551      0.00000
    458       7.7633      0.00000
    459       7.7970      0.00000
    460       7.8156      0.00000
    461       7.9054      0.00000
    462       7.9169      0.00000
    463       7.9405      0.00000
    464       7.9613      0.00000
    465       7.9662      0.00000
    466       7.9934      0.00000
    467       7.9950      0.00000
    468       8.0409      0.00000
    469       8.0449      0.00000
    470       8.0825      0.00000
    471       8.1151      0.00000
    472       8.1223      0.00000
    473       8.1340      0.00000
    474       8.1684      0.00000
    475       8.1943      0.00000
    476       8.2069      0.00000
    477       8.2837      0.00000
    478       8.3149      0.00000
    479       8.3304      0.00000
    480       8.3647      0.00000
    481       8.3696      0.00000
    482       8.4311      0.00000
    483       8.4324      0.00000
    484       8.4837      0.00000
    485       8.5061      0.00000
    486       8.5426      0.00000
    487       8.5664      0.00000
    488       8.5931      0.00000
    489       8.6029      0.00000
    490       8.6855      0.00000
    491       8.7208      0.00000
    492       8.7357      0.00000
    493       8.7735      0.00000
    494       8.7811      0.00000
    495       8.8035      0.00000
    496       8.8356      0.00000
    497       8.8668      0.00000
    498       8.8886      0.00000
    499       8.9453      0.00000
    500       8.9729      0.00000
    501       9.0342      0.00000
    502       9.0891      0.00000
    503       9.1404      0.00000
    504       9.1470      0.00000
    505       9.1642      0.00000
    506       9.2106      0.00000
    507       9.2369      0.00000
    508       9.2474      0.00000
    509       9.2657      0.00000
    510       9.3325      0.00000
    511       9.3829      0.00000
    512       9.3873      0.00000
    513       9.4570      0.00000
    514       9.4774      0.00000
    515       9.4952      0.00000
    516       9.5053      0.00000
    517       9.5292      0.00000
    518       9.6087      0.00000
    519       9.6510      0.00000
    520       9.7046      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
-79.973  16.003 -16.271  -0.031   0.060   0.039  -0.027   0.054
 16.003   3.731  -6.570   0.003  -0.011   0.000   0.002  -0.011
-16.271  -6.570  15.449  -0.003   0.013   0.003  -0.001  -0.002
 -0.031   0.003  -0.003 -73.051  -0.013  -0.026 -63.695  -0.011
  0.060  -0.011   0.013  -0.013 -73.098  -0.015  -0.011 -63.733
  0.039   0.000   0.003  -0.026  -0.015 -73.042  -0.024  -0.015
 -0.027   0.002  -0.001 -63.695  -0.011  -0.024 -55.590  -0.009
  0.054  -0.011  -0.002  -0.011 -63.733  -0.015  -0.009 -55.622
  0.033   0.002   0.007  -0.024  -0.015 -63.686  -0.022  -0.015
 -0.011   0.006  -0.005   8.715  -0.011   0.002   5.125  -0.010
  0.055   0.005  -0.053  -0.011   8.675   0.011  -0.010   5.094
 -0.008  -0.020   0.049   0.002   0.011   8.709   0.009   0.013
 -0.032  -0.004  -0.022   0.022  -0.001  -0.031   0.022  -0.001
 -0.014   0.005  -0.007   0.056  -0.026  -0.001   0.048  -0.023
 -0.034   0.008  -0.038   0.013   0.068  -0.010   0.012   0.060
 -0.019  -0.006   0.010  -0.001   0.023   0.058  -0.001   0.020
  0.006   0.002   0.004   0.017   0.001   0.018   0.012   0.001
  0.000  -0.005   0.067  -0.002   0.001  -0.001  -0.001   0.001
  0.016  -0.004  -0.005  -0.050   0.019   0.001  -0.046   0.017
  0.018  -0.010   0.054  -0.005  -0.045  -0.004  -0.005  -0.045
  0.001   0.004   0.023   0.001  -0.017  -0.048   0.001  -0.012
  0.005   0.000  -0.023  -0.030   0.001  -0.008  -0.023   0.000
  0.021   0.029  -0.015  -0.021   0.000   0.030  -0.024  -0.000
 -0.017  -0.001  -0.001   0.042  -0.009   0.000   0.038  -0.007
 -0.014   0.018  -0.012  -0.003   0.025   0.019  -0.004   0.020
  0.014   0.009  -0.010   0.000   0.005   0.036  -0.000   0.002
 -0.011  -0.008   0.005   0.034  -0.003  -0.006   0.034  -0.003
 -0.015  -0.003   0.041   0.003   0.002  -0.010   0.002   0.002
  0.000  -0.000  -0.002  -0.008  -0.008   0.004  -0.007  -0.006
  0.002   0.000  -0.006   0.001  -0.001   0.001   0.002  -0.001
  0.005   0.001  -0.013  -0.002  -0.004   0.007  -0.001  -0.001
 -0.005  -0.001   0.016   0.001  -0.005   0.000   0.000  -0.004
  0.001   0.000  -0.002   0.002   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.003   0.001
  0.023   0.023   0.001   0.002  -0.006   0.015  -0.000  -0.005
  0.002   0.001  -0.003   0.018   0.024  -0.005   0.018   0.023
 -0.001  -0.002   0.001  -0.004   0.008   0.005  -0.002   0.007
 -0.007  -0.008  -0.002   0.001   0.021  -0.016   0.001   0.019
  0.005   0.007  -0.003   0.005   0.008  -0.007   0.003   0.009
 -0.003  -0.002   0.004  -0.009  -0.005   0.011  -0.008  -0.005
  0.006   0.005  -0.003  -0.010  -0.003  -0.007  -0.012  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.941  15.987 -16.285  -0.039   0.069   0.048  -0.035   0.058
 15.987   3.750  -6.506   0.007  -0.016  -0.005   0.007  -0.013
-16.285  -6.506  15.811  -0.019   0.001   0.039  -0.010   0.005
 -0.039   0.007  -0.019 -73.058  -0.006  -0.015 -63.702  -0.005
  0.069  -0.016   0.001  -0.006 -73.010  -0.014  -0.005 -63.670
  0.048  -0.005   0.039  -0.015  -0.014 -73.057  -0.020  -0.012
 -0.035   0.007  -0.010 -63.702  -0.005  -0.020 -55.594  -0.005
  0.058  -0.013   0.005  -0.005 -63.670  -0.012  -0.005 -55.573
  0.044  -0.005   0.019  -0.020  -0.012 -63.696  -0.023  -0.011
 -0.032  -0.001   0.020   8.655  -0.000   0.060   5.076   0.000
  0.051   0.003   0.023  -0.000   8.752   0.000   0.000   5.177
  0.031  -0.008  -0.046   0.060   0.000   8.618   0.069   0.003
 -0.021  -0.034   0.035   0.031   0.001  -0.052   0.026   0.001
 -0.006  -0.000   0.002   0.058  -0.024   0.001   0.051  -0.020
  0.027  -0.034   0.040   0.020   0.085  -0.023   0.017   0.076
 -0.016  -0.001  -0.002   0.001   0.013   0.062   0.001   0.009
  0.002   0.010  -0.011   0.007   0.002   0.021   0.003   0.002
 -0.040   0.015   0.087  -0.021  -0.001   0.029  -0.020  -0.001
  0.004  -0.000  -0.002  -0.051   0.019  -0.001  -0.043   0.018
 -0.071   0.018   0.068  -0.017  -0.063   0.017  -0.015  -0.055
  0.007  -0.001   0.013  -0.001  -0.010  -0.051  -0.001  -0.012
  0.015  -0.005  -0.027  -0.020  -0.000  -0.019  -0.017  -0.001
  0.093   0.047  -0.025   0.034   0.002  -0.019   0.029   0.002
 -0.002   0.000  -0.001   0.023  -0.019   0.002   0.020  -0.017
  0.106   0.035  -0.011   0.018   0.022  -0.026   0.017   0.015
  0.002   0.008  -0.002   0.002   0.026   0.022   0.002   0.024
 -0.030  -0.014   0.006   0.032  -0.001   0.037   0.034  -0.001
 -0.012  -0.001   0.028   0.013   0.000  -0.032   0.010  -0.000
 -0.000  -0.000   0.001  -0.002  -0.015  -0.001  -0.001  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.001  -0.013   0.002   0.001  -0.009
 -0.002  -0.000   0.002   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.004   0.001   0.003
 -0.003  -0.000   0.006   0.025  -0.001   0.002   0.019  -0.001
  0.025   0.012   0.011  -0.026   0.002   0.055  -0.028   0.001
  0.000   0.002  -0.000   0.004   0.016   0.007   0.005   0.022
 -0.001   0.003  -0.002   0.022   0.002  -0.027   0.028   0.002
 -0.009  -0.005  -0.005  -0.005  -0.003  -0.004  -0.004   0.006
  0.006  -0.002   0.007  -0.027   0.013   0.037  -0.028   0.013
 -0.002  -0.002  -0.001  -0.002  -0.003   0.010  -0.002  -0.005
  0.006   0.003   0.002  -0.041   0.002   0.002  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.054  -0.000   0.052  -0.239   0.067  -0.055   0.257  -0.072   0.001  -0.007   0.004   0.200  -0.001   0.129   0.048
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.052   0.001   2.471   0.045  -0.344  -0.523  -0.049   0.367   0.014   0.001  -0.009   0.102  -0.066   0.022  -0.009
  0.001  -0.239   0.001   0.045   2.202  -0.187  -0.049  -0.233   0.202   0.001   0.008  -0.006   0.002  -0.016   0.059   0.025
  0.001   0.067  -0.003  -0.344  -0.187   2.797   0.367   0.202  -0.873  -0.009  -0.006   0.024  -0.182  -0.007  -0.074  -0.031
  0.001  -0.055  -0.001  -0.523  -0.049   0.367   0.584   0.052  -0.391  -0.015  -0.002   0.010  -0.111   0.071  -0.025   0.010
 -0.001   0.257  -0.001  -0.049  -0.233   0.202   0.052   0.272  -0.217  -0.002  -0.007   0.006  -0.002   0.017  -0.065  -0.027
 -0.001  -0.072   0.002   0.367   0.202  -0.873  -0.391  -0.217   0.960   0.010   0.006  -0.025   0.199   0.008   0.080   0.034
  0.000   0.001   0.000   0.014   0.001  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.001   0.008  -0.006  -0.002  -0.007   0.006   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.004  -0.000  -0.009  -0.006   0.024   0.010   0.006  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.200  -0.000   0.102   0.002  -0.182  -0.111  -0.002   0.199   0.003   0.000  -0.006   1.947   0.006  -0.032  -0.012
 -0.000  -0.001   0.000  -0.066  -0.016  -0.007   0.071   0.017   0.008  -0.001  -0.000  -0.000   0.006   1.999   0.001  -0.002
  0.000   0.129  -0.000   0.022   0.059  -0.074  -0.025  -0.065   0.080   0.001   0.003  -0.002  -0.032   0.001   1.972  -0.007
  0.000   0.048  -0.000  -0.009   0.025  -0.031   0.010  -0.027   0.034  -0.000  -0.000  -0.000  -0.012  -0.002  -0.007   1.998
 -0.000  -0.057   0.000  -0.163   0.005   0.018   0.177  -0.006  -0.019  -0.006   0.000  -0.000   0.021  -0.003   0.010   0.004
  0.001  -0.020  -0.000  -0.033  -0.007   0.054   0.036   0.007  -0.058  -0.001  -0.000   0.001  -0.001  -0.001   0.000   0.002
 -0.000   0.004  -0.000   0.009   0.002  -0.001  -0.009  -0.003   0.001   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.013  -0.000  -0.017  -0.010   0.037   0.018   0.011  -0.040  -0.000  -0.000   0.001   0.000  -0.001  -0.008   0.002
  0.000  -0.010  -0.000  -0.002  -0.006   0.005   0.002   0.007  -0.005  -0.000  -0.000   0.000   0.002   0.003   0.002  -0.009
 -0.000   0.009   0.000   0.025   0.000  -0.024  -0.026  -0.000   0.026   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.000
  0.000  -0.003  -0.000  -0.005  -0.001   0.007   0.005   0.001  -0.008  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   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
  0.000  -0.002  -0.000  -0.002  -0.001   0.005   0.003   0.001  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.002  -0.000  -0.015  -0.008   0.033   0.014   0.009  -0.029  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.004   0.008  -0.006  -0.003  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000   0.000  -0.004  -0.001  -0.001
 -0.001  -0.002   0.000   0.002   0.009  -0.006  -0.001  -0.008   0.005   0.000   0.000  -0.000  -0.001  -0.001  -0.004  -0.000
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.003  -0.004
 -0.000  -0.000  -0.000  -0.003  -0.003   0.003   0.003   0.002  -0.002  -0.000  -0.000   0.000   0.000   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.005   0.002  -0.003  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   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   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.585  -0.001  -0.111  -0.294   0.381   0.121   0.319  -0.415  -0.003  -0.009   0.012  -0.133  -0.016  -0.148   0.020
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.111   0.000   0.045   0.047  -0.076  -0.053  -0.051   0.086   0.001   0.002  -0.002   0.074  -0.040   0.029  -0.004
  0.000  -0.294   0.001   0.047   0.140  -0.163  -0.051  -0.148   0.177   0.002   0.005  -0.005   0.029  -0.008   0.001   0.037
  0.000   0.381  -0.001  -0.076  -0.163   0.238   0.086   0.177  -0.264  -0.002  -0.005   0.007  -0.087  -0.010  -0.094  -0.025
  0.000   0.121  -0.000  -0.053  -0.051   0.086   0.061   0.054  -0.098  -0.002  -0.002   0.003  -0.080   0.043  -0.031   0.004
 -0.000   0.319  -0.001  -0.051  -0.148   0.177   0.054   0.156  -0.191  -0.002  -0.004   0.006  -0.032   0.009  -0.001  -0.040
 -0.000  -0.415   0.001   0.086   0.177  -0.264  -0.098  -0.191   0.293   0.003   0.005  -0.009   0.095   0.011   0.102   0.027
 -0.000  -0.003   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.133   0.001   0.074   0.029  -0.087  -0.080  -0.032   0.095   0.003   0.001  -0.003   0.017   0.007   0.025  -0.004
 -0.000  -0.016   0.000  -0.040  -0.008  -0.010   0.043   0.009   0.011  -0.001  -0.000  -0.000   0.007  -0.007   0.003   0.001
 -0.001  -0.148   0.001   0.029   0.001  -0.094  -0.031  -0.001   0.102   0.001  -0.000  -0.003   0.025   0.003   0.021  -0.002
  0.000   0.020  -0.000  -0.004   0.037  -0.025   0.004  -0.040   0.027  -0.000   0.001  -0.001  -0.004   0.001  -0.002  -0.008
  0.000   0.036  -0.000  -0.014  -0.005   0.053   0.015   0.005  -0.057  -0.000  -0.000   0.002  -0.003  -0.003  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.006  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.018  -0.000  -0.003  -0.007   0.010   0.003   0.007  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.007   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.000  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.001   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.005   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001  -0.000   0.001  -0.002  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.003  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.000  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.003   0.000   0.001  -0.002  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.000  -0.001  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000  -0.000   0.000   0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.001   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2649: real time      0.2655
    STRESS:  cpu time      2.7604: real time      2.7670
    FORCOR:  cpu time      0.4712: real time      0.4724
    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   991.97684   991.97684   991.97684
  Ewald    3137.30203  -415.29587 -6147.05763  -374.76867   -25.03287 -1784.22009
  Hartree 25725.63085 22743.44781 17705.56784  -377.50112   -15.03024 -1731.19412
  E(xc)   -4580.21149 -4580.19788 -4579.04427    -0.05879     0.19234    -0.30240
  Local  -44238.87316-37714.35005-26948.82390   750.02821    38.36712  3517.78579
  n-local   442.55245   427.75083   416.81548     1.76086    -1.69285     2.29836
  augment  3755.55107  3756.55511  3760.16726     1.00257     0.04900    -0.89537
  Kinetic 14767.14187 14791.19667 14800.82797    -0.15834     2.79521    -3.40423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.07045     1.08347     0.42958     0.30471    -0.35228     0.06793
  in kB       0.74323     0.75227     0.29826     0.21156    -0.24459     0.04717
  external pressure =        0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2307.55
      direct lattice vectors                 reciprocal lattice vectors
    13.896465197  0.138683087  0.034556313     0.071542993  0.041823787  0.000145872
    -6.824733200 11.674613747 -0.100952158    -0.000851590  0.085163945  0.000673901
     0.036371807 -0.111540478 14.141832410    -0.000180898  0.000505748  0.070716648

  length of vectors
    13.897200154 13.523452988 14.142319050     0.082871287  0.085170868  0.070718688


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.256E+03 -.145E+03 0.496E+03   -.260E+03 0.143E+03 -.486E+03   0.392E+01 0.184E+01 -.999E+01
   0.197E+03 -.660E+02 0.328E+03   -.196E+03 0.703E+02 -.321E+03   -.118E+01 -.429E+01 -.716E+01
   -.633E+02 -.266E+03 -.210E+03   0.662E+02 0.275E+03 0.218E+03   -.283E+01 -.927E+01 -.737E+01
   -.161E+03 -.189E+03 0.159E+03   0.160E+03 0.191E+03 -.158E+03   0.601E+00 -.249E+01 -.135E+01
   0.254E+03 0.189E+03 -.293E+03   -.252E+03 -.192E+03 0.291E+03   -.179E+01 0.245E+01 0.191E+01
   -.298E+02 -.296E+03 -.221E+03   0.277E+02 0.296E+03 0.221E+03   0.212E+01 0.245E+00 -.197E+00
   0.349E+03 0.399E+02 -.195E+03   -.340E+03 -.490E+02 0.192E+03   -.899E+01 0.921E+01 0.233E+01
   -.128E+03 0.590E+03 0.257E+03   0.119E+03 -.587E+03 -.249E+03   0.935E+01 -.334E+01 -.828E+01
   -.351E+02 0.333E+03 0.288E+03   0.357E+02 -.333E+03 -.286E+03   -.642E+00 -.691E+00 -.194E+01
   -.202E+03 -.166E+03 0.181E+03   0.202E+03 0.158E+03 -.183E+03   0.400E+00 0.745E+01 0.126E+01
   0.166E+02 0.264E+03 0.313E+03   -.713E+01 -.268E+03 -.308E+03   -.944E+01 0.415E+01 -.507E+01
   -.268E+03 -.641E+00 -.281E+03   0.267E+03 -.271E+01 0.274E+03   0.570E+00 0.338E+01 0.727E+01
   0.291E+02 -.253E+03 -.148E+03   -.339E+02 0.249E+03 0.152E+03   0.481E+01 0.356E+01 -.368E+01
   -.663E+02 0.228E+03 0.199E+03   0.611E+02 -.226E+03 -.199E+03   0.523E+01 -.122E+01 -.674E+00
   -.498E+03 -.243E+03 0.124E+03   0.499E+03 0.239E+03 -.128E+03   -.127E+01 0.331E+01 0.376E+01
   0.123E+03 0.456E+03 0.229E+03   -.122E+03 -.462E+03 -.229E+03   -.107E+01 0.606E+01 0.798E-01
   -.232E+03 0.902E+02 -.139E+03   0.230E+03 -.912E+02 0.144E+03   0.171E+01 0.989E+00 -.473E+01
   -.314E+03 0.181E+03 -.307E+03   0.314E+03 -.182E+03 0.301E+03   0.116E+00 0.951E+00 0.526E+01
   0.274E+03 -.713E+02 0.220E+03   -.275E+03 0.746E+02 -.209E+03   0.955E+00 -.333E+01 -.107E+02
   0.359E+03 -.246E+03 0.722E+02   -.359E+03 0.253E+03 -.784E+02   0.661E+00 -.668E+01 0.621E+01
   -.296E+02 -.297E+03 -.158E+03   0.180E+02 0.297E+03 0.161E+03   0.116E+02 0.152E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.163E+03 -.175E+03 0.128E+03   0.230E+01 -.791E+01 -.386E+01
   -.582E+01 -.325E+03 -.361E+03   0.102E+02 0.325E+03 0.356E+03   -.429E+01 0.773E+00 0.412E+01
   0.104E+03 0.359E+02 -.501E+02   -.104E+03 -.304E+02 0.496E+02   0.647E+00 -.578E+01 0.443E+00
   0.104E+03 0.889E+02 -.145E+03   -.102E+03 -.936E+02 0.143E+03   -.249E+01 0.505E+01 0.244E+01
   -.500E+02 -.149E+03 -.132E+03   0.541E+02 0.151E+03 0.128E+03   -.444E+01 -.151E+01 0.421E+01
   0.832E+02 -.955E+02 0.102E+03   -.835E+02 0.956E+02 -.990E+02   0.320E+00 -.166E+00 -.297E+01
   0.189E+03 -.805E+02 0.783E+02   -.190E+03 0.812E+02 -.841E+02   0.109E+01 -.757E+00 0.627E+01
   -.725E+02 0.765E+02 -.857E+02   0.742E+02 -.747E+02 0.913E+02   -.188E+01 -.190E+01 -.585E+01
   -.129E+03 0.912E+02 -.144E+03   0.129E+03 -.907E+02 0.143E+03   0.260E+00 -.568E+00 0.135E+01
   -.541E+02 0.104E+03 -.112E+03   0.541E+02 -.105E+03 0.111E+03   -.110E+00 0.966E+00 0.168E+01
   0.709E+02 0.136E+03 0.567E+02   -.747E+02 -.137E+03 -.542E+02   0.410E+01 0.570E+00 -.271E+01
   -.937E+02 -.485E+02 0.839E+02   0.904E+02 0.528E+02 -.821E+02   0.348E+01 -.459E+01 -.186E+01
   -.125E+03 -.434E+02 0.102E+03   0.130E+03 0.410E+02 -.101E+03   -.561E+01 0.242E+01 -.952E+00
   -.172E+03 -.164E+03 0.464E+02   0.173E+03 0.166E+03 -.473E+02   -.168E+01 -.227E+01 0.764E+00
   0.621E+02 -.682E+02 0.130E+03   -.617E+02 0.624E+02 -.134E+03   -.456E+00 0.593E+01 0.500E+01
   0.852E+02 0.707E+02 -.431E+02   -.835E+02 -.719E+02 0.471E+02   -.188E+01 0.133E+01 -.415E+01
   -.106E+03 0.216E+03 -.165E+03   0.139E+03 -.217E+03 0.171E+03   -.334E+02 0.101E+01 -.599E+01
   -.202E+03 0.219E+03 -.942E+02   0.219E+03 -.236E+03 0.912E+02   -.167E+02 0.169E+02 0.298E+01
   0.645E+02 -.136E+03 -.254E+03   -.458E+02 0.146E+03 0.277E+03   -.188E+02 -.102E+02 -.233E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.338E+03   -.214E+02 0.527E+01 0.226E+02
   0.222E+03 0.607E+02 0.296E+03   -.227E+03 -.484E+02 -.323E+03   0.448E+01 -.122E+02 0.276E+02
   0.268E+02 -.891E+02 -.362E+03   -.277E+01 0.101E+03 0.383E+03   -.240E+02 -.120E+02 -.209E+02
   -.105E+03 -.115E+03 0.274E+03   0.135E+03 0.969E+02 -.282E+03   -.302E+02 0.183E+02 0.785E+01
   -.863E+02 -.247E+03 -.234E+03   0.984E+02 0.264E+03 0.241E+03   -.122E+02 -.172E+02 -.627E+01
   0.180E+03 -.217E+03 0.142E+03   -.197E+03 0.234E+03 -.140E+03   0.175E+02 -.168E+02 -.194E+01
   -.153E+03 0.301E+01 0.191E+03   0.150E+03 0.917E+01 -.194E+03   0.252E+01 -.123E+02 0.305E+01
   -.164E+03 -.903E+02 -.317E+03   0.168E+03 0.775E+02 0.336E+03   -.384E+01 0.129E+02 -.190E+02
   0.115E+03 -.349E+02 0.345E+03   -.995E+02 0.183E+02 -.369E+03   -.153E+02 0.167E+02 0.246E+02
   0.807E+02 0.111E+03 -.296E+03   -.102E+03 -.956E+02 0.319E+03   0.215E+02 -.154E+02 -.235E+02
   -.241E+02 0.140E+03 0.261E+03   -.237E+01 -.153E+03 -.279E+03   0.264E+02 0.129E+02 0.173E+02
   0.484E+02 0.132E+03 -.396E+03   -.690E+02 -.125E+03 0.421E+03   0.207E+02 -.767E+01 -.247E+02
   -.193E+03 0.141E+03 0.281E+03   0.188E+03 -.156E+03 -.299E+03   0.463E+01 0.143E+02 0.179E+02
   0.120E+03 0.148E+03 -.308E+03   -.141E+03 -.138E+03 0.328E+03   0.208E+02 -.985E+01 -.195E+02
   -.654E+02 -.831E+02 0.326E+03   0.480E+02 0.735E+02 -.351E+03   0.175E+02 0.953E+01 0.250E+02
   -.793E+02 -.260E+03 -.230E+02   0.699E+02 0.271E+03 0.277E+02   0.949E+01 -.104E+02 -.463E+01
   -.690E+02 -.202E+03 -.111E+03   0.661E+02 0.208E+03 0.120E+03   0.291E+01 -.627E+01 -.967E+01
   0.366E+03 -.499E+02 0.236E+03   -.394E+03 0.363E+02 -.245E+03   0.281E+02 0.136E+02 0.980E+01
   -.144E+03 0.370E+03 -.295E+02   0.169E+03 -.387E+03 0.417E+02   -.255E+02 0.170E+02 -.123E+02
   -.364E+03 -.277E+03 -.434E+02   0.376E+03 0.302E+03 0.578E+02   -.117E+02 -.256E+02 -.145E+02
   0.360E+03 0.403E+02 0.575E+02   -.387E+03 -.635E+02 -.530E+02   0.266E+02 0.232E+02 -.440E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.250E+03 -.175E+03   -.378E+02 0.536E+01 0.504E+01
   0.463E+03 -.485E+02 -.183E+03   -.484E+03 0.472E+02 0.196E+03   0.219E+02 0.134E+01 -.137E+02
   -.101E+02 0.439E+03 -.123E+03   0.291E+02 -.457E+03 0.147E+03   -.191E+02 0.179E+02 -.234E+02
   0.811E+02 -.385E+03 0.230E+02   -.104E+03 0.401E+03 -.396E+02   0.225E+02 -.157E+02 0.166E+02
   -.369E+03 0.825E+02 0.292E+02   0.394E+03 -.695E+02 -.432E+02   -.256E+02 -.130E+02 0.140E+02
   0.247E+03 -.347E+03 -.678E+02   -.282E+03 0.362E+03 0.645E+02   0.346E+02 -.154E+02 0.322E+01
   0.460E+02 -.335E+03 0.133E+03   -.703E+02 0.348E+03 -.156E+03   0.244E+02 -.133E+02 0.234E+02
   -.332E+03 -.150E+03 -.237E+03   0.351E+03 0.183E+03 0.244E+03   -.196E+02 -.329E+02 -.657E+01
   -.372E+03 0.370E+02 -.613E+02   0.399E+03 -.182E+02 0.514E+02   -.275E+02 -.188E+02 0.990E+01
   0.328E+03 0.314E+03 -.142E+03   -.331E+03 -.345E+03 0.141E+03   0.388E+01 0.317E+02 0.135E+01
   0.533E+02 0.211E+03 0.129E+03   -.517E+02 -.216E+03 -.137E+03   -.160E+01 0.573E+01 0.799E+01
   0.261E+02 0.228E+03 0.182E+03   -.477E+02 -.221E+03 -.182E+03   0.216E+02 -.641E+01 0.301E+00
   -.941E+02 -.211E+03 -.387E+03   0.105E+03 0.218E+03 0.407E+03   -.108E+02 -.702E+01 -.199E+02
   -.746E+02 -.308E+03 -.375E+03   0.774E+02 0.322E+03 0.396E+03   -.280E+01 -.137E+02 -.201E+02
   0.175E+03 0.148E+03 -.289E+03   -.202E+03 -.131E+03 0.313E+03   0.272E+02 -.166E+02 -.238E+02
   -.695E+01 0.194E+03 0.300E+03   -.178E+02 -.202E+03 -.325E+03   0.247E+02 0.823E+01 0.244E+02
   -.311E+02 -.224E+03 0.377E+03   0.377E+02 0.223E+03 -.408E+03   -.666E+01 0.109E+01 0.307E+02
   0.357E+02 0.232E+03 -.451E+03   -.400E+02 -.230E+03 0.482E+03   0.441E+01 -.180E+01 -.314E+02
   0.544E+02 0.315E+03 0.404E+03   -.572E+02 -.328E+03 -.422E+03   0.279E+01 0.136E+02 0.175E+02
   0.266E+03 -.153E+01 -.276E+03   -.272E+03 -.227E+02 0.299E+03   0.651E+01 0.242E+02 -.230E+02
   -.131E+03 -.121E+03 0.347E+03   0.150E+03 0.973E+02 -.368E+03   -.190E+02 0.237E+02 0.210E+02
   -.305E+03 -.261E+03 0.354E+03   0.327E+03 0.251E+03 -.381E+03   -.212E+02 0.956E+01 0.276E+02
   0.466E+01 -.183E+03 -.406E+03   0.196E+02 0.187E+03 0.433E+03   -.241E+02 -.373E+01 -.270E+02
   0.112E+03 0.426E+03 0.454E+03   -.122E+03 -.439E+03 -.477E+03   0.102E+02 0.133E+02 0.226E+02
   0.220E+03 -.496E+02 0.276E+03   -.218E+03 0.742E+02 -.290E+03   -.270E+01 -.247E+02 0.142E+02
   -.177E+03 0.477E+02 -.319E+03   0.176E+03 -.700E+02 0.343E+03   0.124E+01 0.224E+02 -.242E+02
   0.360E+03 -.127E+03 0.266E+03   -.360E+03 0.155E+03 -.280E+03   -.253E+00 -.272E+02 0.139E+02
   0.179E+03 0.917E+02 0.355E+03   -.176E+03 -.804E+02 -.373E+03   -.283E+01 -.114E+02 0.183E+02
   -.167E+03 0.165E+02 -.315E+03   0.158E+03 -.405E+02 0.329E+03   0.913E+01 0.241E+02 -.142E+02
   -.276E+03 0.782E+02 -.316E+03   0.275E+03 -.103E+03 0.328E+03   0.764E+00 0.250E+02 -.114E+02
   0.183E+03 -.383E+03 0.151E+02   -.194E+03 0.403E+03 -.111E+02   0.105E+02 -.204E+02 -.387E+01
   0.157E+03 -.448E+03 0.552E+02   -.162E+03 0.470E+03 -.585E+02   0.473E+01 -.225E+02 0.328E+01
   0.760E+02 0.213E+03 -.409E+02   -.740E+02 -.221E+03 0.183E+02   -.198E+01 0.799E+01 0.227E+02
   -.128E+03 0.784E+01 -.197E+03   0.123E+03 -.998E+01 0.193E+03   0.545E+01 0.213E+01 0.410E+01
   0.160E+03 0.253E+03 -.145E+03   -.166E+03 -.251E+03 0.119E+03   0.538E+01 -.195E+01 0.257E+02
   0.340E+03 0.323E+03 0.108E+03   -.358E+03 -.337E+03 -.118E+03   0.181E+02 0.141E+02 0.107E+02
   -.321E+03 -.541E+02 -.285E+02   0.342E+03 0.657E+02 0.598E+01   -.217E+02 -.117E+02 0.225E+02
   -.404E+03 -.736E+02 -.102E+03   0.419E+03 0.857E+02 0.797E+02   -.156E+02 -.122E+02 0.226E+02
   0.113E+03 -.350E+03 -.115E+03   -.119E+03 0.367E+03 0.884E+02   0.583E+01 -.170E+02 0.268E+02
   0.310E+03 0.689E+02 0.501E+02   -.326E+03 -.820E+02 -.248E+02   0.164E+02 0.131E+02 -.255E+02
   -.882E+02 0.232E+03 0.328E+02   0.939E+02 -.238E+03 -.709E+01   -.577E+01 0.571E+01 -.257E+02
   0.383E+03 0.523E+02 0.112E+03   -.398E+03 -.600E+02 -.107E+03   0.151E+02 0.777E+01 -.511E+01
   0.309E+03 -.131E+02 0.638E+02   -.341E+03 0.144E+02 -.674E+02   0.325E+02 -.135E+01 0.347E+01
   -.263E+03 0.456E+03 -.721E+02   0.274E+03 -.481E+03 0.807E+02   -.106E+02 0.243E+02 -.866E+01
   -.214E+03 0.499E+03 -.108E+03   0.222E+03 -.520E+03 0.116E+03   -.813E+01 0.217E+02 -.817E+01
   -.181E+03 -.197E+03 0.834E+02   0.193E+03 0.200E+03 -.590E+02   -.125E+02 -.296E+01 -.245E+02
   -.171E+03 -.267E+03 0.855E+02   0.177E+03 0.284E+03 -.625E+02   -.615E+01 -.165E+02 -.231E+02
   -.108E+03 -.254E+03 -.263E+02   0.103E+03 0.250E+03 0.465E+02   0.513E+01 0.496E+01 -.203E+02
 -----------------------------------------------------------------------------------------------
   -.250E+02 -.107E+02 0.332E+02   0.171E-12 0.512E-12 0.148E-11   0.252E+02 0.105E+02 -.333E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.92977      4.01412      3.20878         0.066554     -0.057299      0.573565
     -1.32829      2.57302     12.47904         0.065992     -0.011489      0.011891
     12.28894      2.84682      1.44047         0.028969     -0.001813     -0.017562
      3.11625      7.69300      7.81319         0.017672     -0.002909     -0.006876
      4.02341      3.86405      6.26721         0.004770      0.007662     -0.029172
     -1.26691     10.38244     10.94216         0.003173     -0.000481     -0.055946
      5.21883      9.12224      1.39547         0.024934      0.105681     -0.017657
      8.38090      1.33527      3.03109         0.036228      0.179870      0.014773
      8.66651      8.88307     12.74727         0.010194     -0.024278     -0.062309
     -3.74943     11.37315     12.79117        -0.045160      0.009967     -0.005957
      5.59814      8.82605     12.50489         0.012839     -0.017074     -0.010351
      8.38738      9.17318      1.52739         0.060902      0.035119     -0.009600
      1.50045      2.71716      1.64812         0.002446     -0.147557      0.080645
     -1.39968      5.14003      7.67401         0.040900      0.040507      0.025360
      9.89100      4.12831      3.18884        -0.006542     -0.046591     -0.038759
      5.37180      1.32541      3.05328         0.135215     -0.107834     -0.027873
      1.71466      5.07491     10.98113         0.048982     -0.010797      0.016641
      8.64817      1.16433      6.11225        -0.068361     -0.155454     -0.181597
     -1.40281     10.49077      7.88118         0.054403     -0.019361      0.025462
      5.33034      6.70153      3.21414        -0.025613      0.154309      0.062392
      1.75711     10.46036     10.92733        -0.007595     -0.014816      0.005103
     -2.76806      7.76309     10.82805        -0.010656      0.003887      0.016933
      8.57100      6.48447      6.40804         0.075956     -0.079800     -0.004325
     -1.36279      5.06920     10.89878        -0.068783      0.000537     -0.074924
      5.58159      1.34314      6.28628        -0.060482      0.138835     -0.186048
      5.51274      6.57734      6.42970        -0.152130     -0.063392     -0.039832
     -2.95830      7.73942      7.69551         0.012625     -0.019557      0.009307
      3.72999      3.98135      3.14519        -0.058112     -0.015440      0.170954
      3.20400      7.75001     10.97837        -0.010592      0.003749     -0.011001
     10.18913      3.92437      6.31032         0.043607      0.054583     -0.020067
      3.01060      0.03331      1.81319        -0.069313     -0.026041     -0.006203
      1.69359      5.04412      7.73144         0.104589      0.059585     -0.122497
      1.71996     10.31072      7.71096         0.020924     -0.106866      0.037827
      1.76285      2.50102     12.60978        -0.000154     -0.103887      0.021444
      8.37881      6.70208      3.20207         0.048898      0.124211     -0.139253
     11.03510      0.01304     12.41627         0.010198     -0.062144      0.010591
     10.76907      0.23545      1.27992        -0.136827      0.054743      0.020401
     11.96001      1.17506      1.42751         0.062964     -0.004414      0.017094
     -1.37054      8.76256     10.77159         0.034719      0.003346     -0.011442
      0.05466      5.27061     11.43271        -0.009224      0.014282      0.038512
     -1.92528      6.70687      7.16604        -0.007216     -0.010835     -0.022637
      2.25633      6.42243      7.24212         0.019692      0.028334      0.013691
      7.02530      1.54808      6.70430         0.107765      0.000761      0.037656
      5.19152     10.57263     12.19480        -0.049611      0.087762     -0.024836
      6.71260      9.61361      1.60891        -0.090610      0.019409     -0.003767
     -5.12737     10.36494     12.83370         0.008941      0.043099      0.004946
      8.62785      2.94133      3.04167        -0.284196     -0.051566     -0.045251
      4.89970      5.16317      6.70220         0.016773      0.069005     -0.007584
      4.56451      2.85405      2.55902         0.152357      0.027918      0.062117
      2.34325      8.88531     11.47118         0.003582     -0.011210      0.016482
      0.26888     10.07608      7.37116        -0.101909     -0.001133     -0.014554
      9.19845      4.93273      6.91806         0.006979     -0.050504      0.044663
      0.24029      2.28293     12.21271         0.008740     -0.001650     -0.018350
      2.05076      1.17711      2.19297        -0.017944      0.054218      0.007922
      6.96011      6.42574      2.63767        -0.014325     -0.094428      0.043467
     11.15711      3.57321      2.21805         0.036898      0.055940      0.029156
     -2.36726     10.93750     11.94005         0.017559     -0.007794     -0.010750
     -1.86857      3.67668     11.42505         0.008146      0.002012     -0.021567
     11.53222      4.01251      7.04577        -0.031775     -0.029230     -0.015120
      4.65106      7.54176      7.31006        -0.046870     -0.004574     -0.006082
      4.96182      0.10966      6.87826        -0.081736     -0.078116      0.040791
      4.66069      7.93738     11.27495         0.015996     -0.008707     -0.032287
      4.68282      8.10696      2.50819         0.021072      0.070298     -0.055763
      4.22740      0.07561      2.74216         0.019690     -0.019616      0.010700
     -4.26227      7.60651      6.89549        -0.072790     -0.039070     -0.042967
      2.27980      3.65186     11.75415         0.004042      0.061754     -0.050573
      2.31312      3.92981      2.62557        -0.101893     -0.114468     -0.080565
      3.00280     11.61877     11.42930         0.053609      0.030399      0.006408
      8.80329      8.11138      2.88771        -0.060028     -0.104819      0.058494
      2.34357     11.47608      6.98443         0.029179      0.060580     -0.051202
      2.60566      3.96997      7.08890        -0.075279      0.028316      0.024320
     -4.12396      8.19056     11.70331         0.009719      0.010048      0.008499
      9.51342      0.75632      1.92653        -0.058783      0.005682      0.056458
     -0.15951      2.87899      1.97445        -0.048840     -0.013081     -0.003392
      0.21537     10.78718     11.47332        -0.005019      0.004263      0.026492
     -2.29903      6.12000     11.38870         0.032446     -0.015234      0.014245
      0.30277      4.89798      7.19756        -0.103333     -0.034707     -0.050241
      2.50668      9.03199      7.18178        -0.035503      0.035316     -0.005013
      4.76255      2.57430      6.86573         0.031750     -0.066170     -0.005956
      7.20213      8.50194     12.17412        -0.010217      0.015494     -0.040443
      4.25540     10.53380      1.67449         0.055283     -0.158317      0.038487
      2.50014      1.26268     12.24037        -0.032806      0.043562     -0.005275
      9.32447      5.66693      2.60204         0.099064      0.029679      0.024609
      6.89725      6.63197      7.00033         0.133305     -0.007110      0.009116
      6.94541      0.99663      2.43641        -0.096482      0.078115      0.036180
     -2.40226      9.13085      7.45654        -0.002084      0.010065     -0.007569
      2.68782      6.41360     11.47507        -0.017839     -0.017158      0.014607
      4.25013      5.36911      2.88846         0.185116      0.154304     -0.051433
     11.74083      1.35582     12.14394        -0.023080     -0.063568     -0.043398
     -4.52383     10.40135      1.92846         0.003022     -0.036528     -0.026206
      9.67093      2.50807      6.48786        -0.007841      0.030832      0.068503
     -1.65110      3.00517     13.96436         0.024174     -0.008422      0.044792
     -1.44733     11.04648      9.46585         0.009139      0.010736     -0.004210
     -1.31959      4.93388      9.38820         0.015051      0.023134      0.031617
      3.05671      7.68084      9.40225        -0.016351     -0.017579      0.027991
      5.41098      1.39727      4.79775        -0.000896     -0.011637      0.017988
      4.88370      8.56639     14.04740         0.007972      0.019049      0.020241
      3.49995      0.25519      0.39066         0.037789      0.018414     -0.027709
     10.42585      4.26604      4.84639         0.010726     -0.009943      0.002394
      5.33759      6.95659      4.99380        -0.010704     -0.036810     -0.059199
     -3.24906      7.43275      9.14796        -0.003893     -0.012656     -0.024572
      1.82135      4.94658      9.22442         0.005823     -0.015296      0.131285
      3.61426      3.78396      4.72319         0.042652      0.030980     -0.113841
     10.42423      0.09221     13.88668         0.037868      0.000403     -0.097173
      8.81972      8.37177      0.08699        -0.005422     -0.024640      0.014143
      8.70578      0.69610      4.45780        -0.037973      0.109901      0.038641
      1.99904     10.39656      9.18997        -0.009278     -0.000550      0.017696
      1.81910      2.88638     14.07694        -0.011139     -0.004073     -0.093889
      8.33348      6.51872      4.71688         0.002639      0.019839      0.038937
 -----------------------------------------------------------------------------------
    total drift:                                0.217871     -0.186216     -0.148498


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.30144679 eV

  energy  without entropy=    -1005.30144679  energy(sigma->0) =    -1005.30144679
 
 d Force = 0.6776048E+00[ 0.645E-02, 0.135E+01]  d Energy = 0.6757568E+00 0.185E-02
 d Force = 0.1433015E+02[ 0.644E+01, 0.222E+02]  d Ewald  = 0.1130841E+02 0.302E+01


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


    POTLOK:  cpu time      2.4669: real time      2.4728


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


 stress matrix after NEB project (eV)
      1.07045      0.30452      0.06793
      0.30471      1.08347     -0.35261
      0.06718     -0.35228      0.42958
  FORCES: max atom, RMS     0.580250    0.114439
  FORCE total and by dimension    1.194783    0.573565
  Stress total and by dimension    1.716809    1.083465


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


    WAVPRE:  cpu time      0.0220: real time      0.0222
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0040: real time      0.0040

 real space projection operators:
  total allocation   :      46587.68 KBytes
  max/ min on nodes  :       1741.84       1026.70

    ORTHCH:  cpu time      0.1905: real time      0.1910
    POTLOK:  cpu time      2.3184: real time      2.3239
    EDDIAG:  cpu time      0.5674: real time      0.5687
     LOOP+:  cpu time    271.9849: real time    272.6789


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




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


    TRIAL :  cpu time      3.1950: real time      3.2026
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2035: real time      3.2111

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) : 0.1608716E+00  (-0.3909197E+01)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2278307 magnetization       0.0270167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66171.75898907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03114912
  PAW double counting   =     84716.36296316   -92150.30215306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.16187055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.14057296 eV

  energy without entropy =    -1005.14057296  energy(sigma->0) =    -1005.14057296


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




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


    TRIAL :  cpu time      3.0977: real time      3.1050
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0988: real time      3.1064

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.1356254E+00  (-0.1356249E+00)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2278307 magnetization       0.0270167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66171.75898907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03114912
  PAW double counting   =     84716.36296316   -92150.30215306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.29749590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.27619832 eV

  energy without entropy =    -1005.27619832  energy(sigma->0) =    -1005.27619832


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




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


    TRIAL :  cpu time      3.4749: real time      3.4834
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4759: real time      3.4846

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.2320018E-01  (-0.2320017E-01)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2278307 magnetization       0.0270167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66171.75898907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03114912
  PAW double counting   =     84716.36296316   -92150.30215306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.32069608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29939850 eV

  energy without entropy =    -1005.29939850  energy(sigma->0) =    -1005.29939850


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




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


    TRIAL :  cpu time      3.2976: real time      3.3054
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2985: real time      3.3067

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.9212875E-03  (-0.9212862E-03)
 number of electron     770.9999991 magnetization       1.0000001
 augmentation part      164.2278307 magnetization       0.0270167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66171.75898907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03114912
  PAW double counting   =     84716.36296316   -92150.30215306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.32161737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30031979 eV

  energy without entropy =    -1005.30031979  energy(sigma->0) =    -1005.30031979


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




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


    TRIAL :  cpu time      3.2312: real time      3.2389
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      3.3809: real time      3.3890

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.2291204E-03  (-0.2291202E-03)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1840815 magnetization       0.0265489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66171.75898907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03114912
  PAW double counting   =     84716.36296316   -92150.30215306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.32184649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30054891 eV

  energy without entropy =    -1005.30054891  energy(sigma->0) =    -1005.30054891


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




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


    POTLOK:  cpu time      0.4704: real time      0.4715
    SETDIJ:  cpu time      1.7501: real time      1.7542
    TRIAL :  cpu time      1.8685: real time      1.8732
    CORREC:  cpu time      3.1188: real time      3.1264
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.3532: real time      7.3714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2977972E-01  (-0.3606772E-02)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1696571 magnetization       0.0262803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66209.92023121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44100561
  PAW double counting   =     84612.41007918   -92043.62950783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.26044237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.27076919 eV

  energy without entropy =    -1005.27076919  energy(sigma->0) =    -1005.27076919


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




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


    POTLOK:  cpu time      0.4716: real time      0.4727
    SETDIJ:  cpu time      1.8380: real time      1.8423
    TRIAL :  cpu time      1.9357: real time      1.9405
    CORREC:  cpu time      3.3387: real time      3.3468
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.7371: real time      7.7562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3623084E-02  (-0.1239711E-01)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1650440 magnetization       0.0258284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66206.28883432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27539300
  PAW double counting   =     84611.11954549   -92041.03547565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21745.03334823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.27439227 eV

  energy without entropy =    -1005.27439227  energy(sigma->0) =    -1005.27439227


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




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


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8357: real time      1.8400
    TRIAL :  cpu time      1.8456: real time      1.8502
    CORREC:  cpu time      3.2503: real time      3.2582
    CHARGE:  cpu time      0.1789: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      7.5738: real time      7.5926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1265322E-01  (-0.2732837E-02)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1542896 magnetization       0.0262173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66192.97773178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37279393
  PAW double counting   =     84639.65015466   -92071.35355413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.66703561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.28704549 eV

  energy without entropy =    -1005.28704549  energy(sigma->0) =    -1005.28704549


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




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


    POTLOK:  cpu time      0.5271: real time      0.5284
    SETDIJ:  cpu time      1.9153: real time      1.9198
    TRIAL :  cpu time      1.8503: real time      1.8549
    CORREC:  cpu time      3.1990: real time      3.2067
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.6460: real time      7.6649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2632410E-02  (-0.1650409E-02)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1321967 magnetization       0.0265743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66191.14673818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22285199
  PAW double counting   =     84646.74215332   -92078.69143471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.10483777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.28967790 eV

  energy without entropy =    -1005.28967790  energy(sigma->0) =    -1005.28967790


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      1.8346: real time      1.8390
    TRIAL :  cpu time      1.8468: real time      1.8514
    CORREC:  cpu time      3.1843: real time      3.1921
    CHARGE:  cpu time      0.2076: real time      0.2081
    --------------------------------------------
      LOOP:  cpu time      7.5455: real time      7.5641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1625877E-02  (-0.2168020E-02)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1143175 magnetization       0.0268571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.39916789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11961056
  PAW double counting   =     84649.49323289   -92080.64512661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.54818017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29130378 eV

  energy without entropy =    -1005.29130378  energy(sigma->0) =    -1005.29130378


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5520: real time      0.5533
    SETDIJ:  cpu time      1.9124: real time      1.9169
    TRIAL :  cpu time      1.9178: real time      1.9225
    CORREC:  cpu time      3.2539: real time      3.2618
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.7799: real time      7.7991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2186871E-02  (-0.1036552E-02)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1151643 magnetization       0.0266573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.75691948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11595183
  PAW double counting   =     84653.50008661   -92084.51195442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.32898262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29349065 eV

  energy without entropy =    -1005.29349065  energy(sigma->0) =    -1005.29349065


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8347: real time      1.8391
    TRIAL :  cpu time      1.8407: real time      1.8452
    CORREC:  cpu time      3.2140: real time      3.2218
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.4984: real time      7.5167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140460E-02  (-0.1890731E-02)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1613550 magnetization       0.0259752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.43808492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10213120
  PAW double counting   =     84653.57997631   -92084.57480437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.65217675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29463111 eV

  energy without entropy =    -1005.29463111  energy(sigma->0) =    -1005.29463111


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5290: real time      0.5302
    SETDIJ:  cpu time      1.8503: real time      1.8547
    TRIAL :  cpu time      1.8402: real time      1.8448
    CORREC:  cpu time      3.2115: real time      3.2193
    CHARGE:  cpu time      0.1780: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      7.6102: real time      7.6287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1798130E-02  (-0.7568949E-03)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1915742 magnetization       0.0260421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.61565335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11712637
  PAW double counting   =     84651.35526621   -92083.80576476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.03573114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29642924 eV

  energy without entropy =    -1005.29642924  energy(sigma->0) =    -1005.29642924


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4796: real time      0.4807
    SETDIJ:  cpu time      1.8445: real time      1.8489
    TRIAL :  cpu time      1.8451: real time      1.8497
    CORREC:  cpu time      3.2501: real time      3.2581
    CHARGE:  cpu time      0.1699: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.5899: real time      7.6089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9180243E-03  (-0.4507436E-03)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1984283 magnetization       0.0264875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.39475076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15094359
  PAW double counting   =     84650.96022782   -92084.48826955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.21382580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29734727 eV

  energy without entropy =    -1005.29734727  energy(sigma->0) =    -1005.29734727


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5500: real time      0.5513
    SETDIJ:  cpu time      1.9185: real time      1.9281
    TRIAL :  cpu time      1.9633: real time      1.9682
    CORREC:  cpu time      3.2810: real time      3.2890
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.8568: real time      7.8812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4399117E-03  (-0.2272597E-03)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1948348 magnetization       0.0268324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.54187211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15571707
  PAW double counting   =     84651.12062008   -92084.72132328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.99925637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29778718 eV

  energy without entropy =    -1005.29778718  energy(sigma->0) =    -1005.29778718


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8346: real time      1.8389
    TRIAL :  cpu time      1.8436: real time      1.8482
    CORREC:  cpu time      3.2056: real time      3.2134
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.5000: real time      7.5183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1519189E-03  (-0.2083966E-03)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1882782 magnetization       0.0270759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.32562478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14436625
  PAW double counting   =     84651.47553793   -92084.70604117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.57450476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29793910 eV

  energy without entropy =    -1005.29793910  energy(sigma->0) =    -1005.29793910


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5256: real time      0.5269
    SETDIJ:  cpu time      1.8431: real time      1.8475
    TRIAL :  cpu time      1.8434: real time      1.8480
    CORREC:  cpu time      3.2210: real time      3.2289
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.5838: real time      7.6027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012247E-03  (-0.1399364E-03)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1879462 magnetization       0.0269325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.20252083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13459958
  PAW double counting   =     84652.40895509   -92085.19336231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.13403929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29804032 eV

  energy without entropy =    -1005.29804032  energy(sigma->0) =    -1005.29804032


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4680: real time      0.4692
    SETDIJ:  cpu time      1.8416: real time      1.8459
    TRIAL :  cpu time      1.8450: real time      1.8496
    CORREC:  cpu time      3.2626: real time      3.2705
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.5727: real time      7.5917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089669E-03  (-0.9764226E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1858951 magnetization       0.0267539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.38538476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13932181
  PAW double counting   =     84653.11106956   -92085.94557467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.90590866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29814929 eV

  energy without entropy =    -1005.29814929  energy(sigma->0) =    -1005.29814929


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5538: real time      0.5551
    SETDIJ:  cpu time      1.8492: real time      1.8536
    TRIAL :  cpu time      1.9849: real time      1.9899
    CORREC:  cpu time      3.2320: real time      3.2398
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.7641: real time      7.7831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6805600E-04  (-0.7016326E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1849486 magnetization       0.0267711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.31204542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13279380
  PAW double counting   =     84653.81038885   -92086.55682115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.06086086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29821735 eV

  energy without entropy =    -1005.29821735  energy(sigma->0) =    -1005.29821735


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.8460: real time      1.8504
    TRIAL :  cpu time      1.8447: real time      1.8493
    CORREC:  cpu time      3.2309: real time      3.2388
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.5277: real time      7.5461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6541808E-04  (-0.4893783E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1855069 magnetization       0.0267756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.16354536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12485959
  PAW double counting   =     84654.10337470   -92086.78092364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.27037549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29828276 eV

  energy without entropy =    -1005.29828276  energy(sigma->0) =    -1005.29828276


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.8431: real time      1.8474
    TRIAL :  cpu time      1.8503: real time      1.8549
    CORREC:  cpu time      3.2412: real time      3.2491
    CHARGE:  cpu time      0.1474: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.5414: real time      7.5598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4484781E-04  (-0.4673765E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1849239 magnetization       0.0267569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.25763772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12670703
  PAW double counting   =     84654.55376782   -92087.29105347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.11843870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29832761 eV

  energy without entropy =    -1005.29832761  energy(sigma->0) =    -1005.29832761


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4695: real time      0.4706
    SETDIJ:  cpu time      1.8469: real time      1.8513
    TRIAL :  cpu time      1.8455: real time      1.8501
    CORREC:  cpu time      3.2461: real time      3.2539
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.5664: real time      7.5852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4793996E-04  (-0.3842613E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1858422 magnetization       0.0267648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.10038257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11897816
  PAW double counting   =     84654.69473072   -92087.37145573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.32857357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29837555 eV

  energy without entropy =    -1005.29837555  energy(sigma->0) =    -1005.29837555


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5315: real time      0.5328
    SETDIJ:  cpu time      1.8462: real time      1.8540
    TRIAL :  cpu time      2.0762: real time      2.0813
    CORREC:  cpu time      3.3500: real time      3.3582
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.9474: real time      7.9706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3786823E-04  (-0.4019296E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1854381 magnetization       0.0267419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.21203949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12204608
  PAW double counting   =     84655.04709061   -92087.80026415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.14357390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29841342 eV

  energy without entropy =    -1005.29841342  energy(sigma->0) =    -1005.29841342


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4591: real time      0.4601
    SETDIJ:  cpu time      1.8360: real time      1.8403
    TRIAL :  cpu time      1.8504: real time      1.8550
    CORREC:  cpu time      3.2047: real time      3.2126
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.4940: real time      7.5125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4442249E-04  (-0.6751470E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1864904 magnetization       0.0267365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.04159683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11410226
  PAW double counting   =     84655.09028029   -92087.78481461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.36475639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29845784 eV

  energy without entropy =    -1005.29845784  energy(sigma->0) =    -1005.29845784


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.8379: real time      1.8422
    TRIAL :  cpu time      1.8462: real time      1.8508
    CORREC:  cpu time      3.2757: real time      3.2837
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.5680: real time      7.5868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8383048E-04  (-0.2497419E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1873078 magnetization       0.0267389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.02410000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11066858
  PAW double counting   =     84655.54584276   -92088.29275045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.32652999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29854167 eV

  energy without entropy =    -1005.29854167  energy(sigma->0) =    -1005.29854167


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.8333: real time      1.8377
    TRIAL :  cpu time      1.8500: real time      1.8546
    CORREC:  cpu time      3.2989: real time      3.3070
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.5996: real time      7.6185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2683027E-04  (-0.5474798E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1885286 magnetization       0.0267210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.09207920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11276883
  PAW double counting   =     84655.71773062   -92088.52024717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.20506902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29856850 eV

  energy without entropy =    -1005.29856850  energy(sigma->0) =    -1005.29856850


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5387: real time      0.5400
    SETDIJ:  cpu time      1.9039: real time      1.9084
    TRIAL :  cpu time      2.1278: real time      2.1331
    CORREC:  cpu time      3.2779: real time      3.2859
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.9925: real time      8.0120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6867823E-04  (-0.1883603E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1883966 magnetization       0.0267078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.07127317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11063437
  PAW double counting   =     84655.96038995   -92088.81456477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.17215100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29863718 eV

  energy without entropy =    -1005.29863718  energy(sigma->0) =    -1005.29863718


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.8369: real time      1.8412
    TRIAL :  cpu time      1.8631: real time      1.8677
    CORREC:  cpu time      3.2644: real time      3.2724
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.5715: real time      7.5902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1835868E-04  (-0.2245316E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1884865 magnetization       0.0266929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66190.00604689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10811491
  PAW double counting   =     84655.91087867   -92088.74187003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.25805963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29865554 eV

  energy without entropy =    -1005.29865554  energy(sigma->0) =    -1005.29865554


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.8286: real time      1.8329
    TRIAL :  cpu time      1.8900: real time      1.8947
    CORREC:  cpu time      3.2641: real time      3.2720
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.5853: real time      7.6044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2291310E-04  (-0.3947360E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1896624 magnetization       0.0266972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.91652301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10464256
  PAW double counting   =     84655.86856632   -92088.67927124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.36442052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29867845 eV

  energy without entropy =    -1005.29867845  energy(sigma->0) =    -1005.29867845


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.8363: real time      1.8406
    TRIAL :  cpu time      1.8416: real time      1.8461
    CORREC:  cpu time      3.2718: real time      3.2798
    CHARGE:  cpu time      0.1527: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.5658: real time      7.5842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4498869E-04  (-0.2221617E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1899590 magnetization       0.0266969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.90990632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10426528
  PAW double counting   =     84655.97869520   -92088.83846840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.32163664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29872344 eV

  energy without entropy =    -1005.29872344  energy(sigma->0) =    -1005.29872344


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.5324: real time      0.5351
    SETDIJ:  cpu time      1.8436: real time      1.8485
    TRIAL :  cpu time      2.0110: real time      2.0169
    CORREC:  cpu time      3.2338: real time      3.2427
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.7654: real time      7.7886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2187716E-04  (-0.1885402E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1906149 magnetization       0.0266804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.93416022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10517460
  PAW double counting   =     84656.01605672   -92088.89500960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.27913425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29874532 eV

  energy without entropy =    -1005.29874532  energy(sigma->0) =    -1005.29874532


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.8632: real time      1.8676
    TRIAL :  cpu time      1.9174: real time      1.9221
    CORREC:  cpu time      3.2995: real time      3.3075
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.6835: real time      7.7024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940294E-04  (-0.2160981E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1912531 magnetization       0.0266482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.96425739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10645030
  PAW double counting   =     84656.07007666   -92088.98461383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.21474789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29876472 eV

  energy without entropy =    -1005.29876472  energy(sigma->0) =    -1005.29876472


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8300: real time      1.8344
    TRIAL :  cpu time      1.8960: real time      1.9007
    CORREC:  cpu time      3.1987: real time      3.2065
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.5291: real time      7.5478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2426571E-04  (-0.3491656E-04)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1922657 magnetization       0.0266185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.91527666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10503693
  PAW double counting   =     84656.04267867   -92088.97063822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.24891714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29878899 eV

  energy without entropy =    -1005.29878899  energy(sigma->0) =    -1005.29878899


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8883: real time      1.8928
    TRIAL :  cpu time      1.8783: real time      1.8830
    CORREC:  cpu time      3.3504: real time      3.3586
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.7224: real time      7.7413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4104091E-04  (-0.9359834E-05)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1926242 magnetization       0.0266320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.82659361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10241721
  PAW double counting   =     84655.98479017   -92088.93144578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.31632545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29883003 eV

  energy without entropy =    -1005.29883003  energy(sigma->0) =    -1005.29883003


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8817: real time      1.8862
    TRIAL :  cpu time      2.0068: real time      2.0118
    CORREC:  cpu time      3.2010: real time      3.2091
    EDDIAG:  cpu time      0.5723: real time      0.5736
    CHARGE:  cpu time      0.1412: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      8.2636: real time      8.2846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9158946E-05  (-0.9142412E-05)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1931307 magnetization       0.0266515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       990.84689097
  Ewald energy   TEWEN  =     -3403.43540514
  -Hartree energ DENC   =    -66189.86788830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10395856
  PAW double counting   =     84656.03549765   -92089.00914314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.24959138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.29883919 eV

  energy without entropy =    -1005.29883919  energy(sigma->0) =    -1005.29883919


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


  average scaling for gradient   0.2615


 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 -86.3883       2 -54.2568       3 -52.8310       4 -55.0510       5 -55.0917
       6 -50.7394       7 -51.9349       8 -52.8042       9 -50.2957      10-103.9099
      11-104.7644      12-104.0452      13-105.3162      14-106.1992      15-105.1323
      16-105.4289      17-106.3926      18-105.6501      19-105.1259      20-105.6278
      21-105.4846      22-104.1867      23-105.8908      24 -85.3616      25 -85.3533
      26 -86.3838      27 -84.6274      28 -85.5196      29 -85.5938      30 -84.9145
      31 -83.9673      32 -86.6608      33 -85.5232      34 -85.2157      35 -84.4994
      36 -86.1334      37 -86.3675      38-126.5177      39-122.8870      40-125.6483
      41-125.1282      42-127.5017      43-125.4224      44-125.7250      45-123.3744
      46-122.5042      47-124.7971      48-127.3315      49-125.5270      50-125.5592
      51-125.4512      52-125.1889      53-126.3828      54-124.5045      55-125.0694
      56-124.2270      57-122.6878      58-126.4007      59-125.2408      60-127.2139
      61-125.1832      62-125.3652      63-123.6972      64-124.3168      65-124.9615
      66-125.4747      67-125.2753      68-125.8415      69-124.4467      70-125.4693
      71-127.3209      72-122.5611      73-126.5706      74-124.1943      75-123.1150
      76-125.0127      77-126.3566      78-126.8064      79-126.7014      80-122.6798
      81-126.1503      82-124.8509      83-124.7706      84-126.0288      85-124.1392
      86-124.8934      87-125.7882      88-125.4918      89-126.9114      90-124.1976
      91-125.1760      92-125.6728      93-123.0127      94-125.7175      95-127.0089
      96-125.4509      97-123.6233      98-124.1208      99-125.1089     100-126.1162
     101-124.5879     102-126.5567     103-126.9043     104-127.4027     105-122.3206
     106-124.3025     107-125.6297     108-125.4068     109-124.9869
 
 
 
 E-fermi :   1.9823     XC(G=0):  -6.6172     alpha+bet : -6.0874

 Fermi energy:         1.9822630628

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0515      1.00000
      2    -141.0003      1.00000
      3    -140.2064      1.00000
      4    -138.7624      1.00000
      5    -138.7462      1.00000
      6    -137.8644      1.00000
      7    -136.6732      1.00000
      8    -136.2278      1.00000
      9    -113.7228      1.00000
     10    -107.2163      1.00000
     11    -107.0234      1.00000
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    520       9.6727      0.00000
 Fermi energy:         1.9822630628

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0510      1.00000
      2    -141.0003      1.00000
      3    -140.2064      1.00000
      4    -138.7623      1.00000
      5    -138.7460      1.00000
      6    -137.8643      1.00000
      7    -136.6732      1.00000
      8    -136.2278      1.00000
      9    -113.6960      1.00000
     10    -107.2163      1.00000
     11    -107.0234      1.00000
     12    -106.7139      1.00000
     13    -106.4750      1.00000
     14    -106.4536      1.00000
     15    -106.3040      1.00000
     16    -106.2519      1.00000
     17    -106.1393      1.00000
     18    -105.9558      1.00000
     19    -105.9496      1.00000
     20    -105.5879      1.00000
     21    -105.0099      1.00000
     22    -104.8682      1.00000
     23    -104.7328      1.00000
     24     -95.2904      1.00000
     25     -95.2742      1.00000
     26     -95.2500      1.00000
     27     -95.2392      1.00000
     28     -95.2237      1.00000
     29     -95.1959      1.00000
     30     -94.4448      1.00000
     31     -94.4282      1.00000
     32     -94.3997      1.00000
     33     -93.0359      1.00000
     34     -93.0262      1.00000
     35     -92.9745      1.00000
     36     -92.9448      1.00000
     37     -92.9185      1.00000
     38     -92.9168      1.00000
     39     -92.1593      1.00000
     40     -92.0458      1.00000
     41     -92.0397      1.00000
     42     -90.8978      1.00000
     43     -90.8888      1.00000
     44     -90.8787      1.00000
     45     -90.4481      1.00000
     46     -90.4431      1.00000
     47     -90.4331      1.00000
     48     -69.6332      1.00000
     49     -69.6196      1.00000
     50     -69.5345      1.00000
     51     -66.9753      1.00000
     52     -66.9396      1.00000
     53     -66.9216      1.00000
     54     -66.7836      1.00000
     55     -66.7392      1.00000
     56     -66.7339      1.00000
     57     -66.4696      1.00000
     58     -66.4390      1.00000
     59     -66.4205      1.00000
     60     -66.2272      1.00000
     61     -66.2253      1.00000
     62     -66.2059      1.00000
     63     -66.1830      1.00000
     64     -66.1775      1.00000
     65     -66.1376      1.00000
     66     -66.0662      1.00000
     67     -66.0609      1.00000
     68     -66.0250      1.00000
     69     -65.9843      1.00000
     70     -65.9715      1.00000
     71     -65.9331      1.00000
     72     -65.8850      1.00000
     73     -65.8749      1.00000
     74     -65.8445      1.00000
     75     -65.7134      1.00000
     76     -65.6971      1.00000
     77     -65.6871      1.00000
     78     -65.6866      1.00000
     79     -65.6694      1.00000
     80     -65.6326      1.00000
     81     -65.3687      1.00000
     82     -65.3278      1.00000
     83     -65.2496      1.00000
     84     -64.7831      1.00000
     85     -64.7481      1.00000
     86     -64.6825      1.00000
     87     -64.6361      1.00000
     88     -64.5957      1.00000
     89     -64.5579      1.00000
     90     -64.5082      1.00000
     91     -64.4641      1.00000
     92     -64.4100      1.00000
     93     -26.1610      1.00000
     94     -26.0560      1.00000
     95     -25.7183      1.00000
     96     -25.2221      1.00000
     97     -25.0638      1.00000
     98     -25.0090      1.00000
     99     -24.9011      1.00000
    100     -24.8497      1.00000
    101     -24.7481      1.00000
    102     -24.5471      1.00000
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    104     -24.1794      1.00000
    105     -23.8675      1.00000
    106     -23.8460      1.00000
    107     -23.8077      1.00000
    108     -23.7905      1.00000
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    110     -23.4291      1.00000
    111     -23.3526      1.00000
    112     -23.2792      1.00000
    113     -23.1965      1.00000
    114     -23.1395      1.00000
    115     -23.1110      1.00000
    116     -23.1019      1.00000
    117     -23.0209      1.00000
    118     -22.9551      1.00000
    119     -22.8601      1.00000
    120     -22.8413      1.00000
    121     -22.7662      1.00000
    122     -22.5780      1.00000
    123     -22.5530      1.00000
    124     -22.3979      1.00000
    125     -22.3564      1.00000
    126     -22.2508      1.00000
    127     -22.2211      1.00000
    128     -22.1673      1.00000
    129     -22.1572      1.00000
    130     -22.0999      1.00000
    131     -22.0623      1.00000
    132     -22.0203      1.00000
    133     -21.9652      1.00000
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    135     -21.8744      1.00000
    136     -21.8223      1.00000
    137     -21.7716      1.00000
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    139     -21.7319      1.00000
    140     -21.5344      1.00000
    141     -21.5105      1.00000
    142     -21.4839      1.00000
    143     -21.4424      1.00000
    144     -21.3727      1.00000
    145     -21.3192      1.00000
    146     -21.2641      1.00000
    147     -21.0335      1.00000
    148     -20.9287      1.00000
    149     -20.8929      1.00000
    150     -20.7746      1.00000
    151     -20.6564      1.00000
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    157     -19.8322      1.00000
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    167     -13.7967      1.00000
    168     -13.4955      1.00000
    169     -13.3879      1.00000
    170     -12.7763      1.00000
    171     -12.5521      1.00000
    172     -12.4512      1.00000
    173     -12.4041      1.00000
    174     -12.1344      1.00000
    175     -11.8106      1.00000
    176     -11.7020      1.00000
    177     -11.5895      1.00000
    178     -11.3862      1.00000
    179     -11.3269      1.00000
    180     -11.2083      1.00000
    181     -11.1608      1.00000
    182     -11.0120      1.00000
    183     -10.7624      1.00000
    184     -10.7239      1.00000
    185     -10.5743      1.00000
    186     -10.4974      1.00000
    187     -10.3325      1.00000
    188     -10.2483      1.00000
    189     -10.1126      1.00000
    190     -10.0650      1.00000
    191      -9.9315      1.00000
    192      -9.8739      1.00000
    193      -9.8186      1.00000
    194      -9.7774      1.00000
    195      -9.7244      1.00000
    196      -9.6704      1.00000
    197      -9.5961      1.00000
    198      -9.4884      1.00000
    199      -9.3758      1.00000
    200      -9.3183      1.00000
    201      -9.2105      1.00000
    202      -9.1149      1.00000
    203      -9.0343      1.00000
    204      -8.9262      1.00000
    205      -8.9006      1.00000
    206      -8.8231      1.00000
    207      -8.8167      1.00000
    208      -8.7350      1.00000
    209      -8.6999      1.00000
    210      -8.6340      1.00000
    211      -8.5610      1.00000
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    213      -8.4834      1.00000
    214      -8.4499      1.00000
    215      -8.3750      1.00000
    216      -8.2958      1.00000
    217      -8.2582      1.00000
    218      -8.1317      1.00000
    219      -8.0544      1.00000
    220      -8.0126      1.00000
    221      -8.0016      1.00000
    222      -7.9635      1.00000
    223      -7.8255      1.00000
    224      -7.7644      1.00000
    225      -7.7045      1.00000
    226      -7.6708      1.00000
    227      -7.6030      1.00000
    228      -7.5223      1.00000
    229      -7.4658      1.00000
    230      -7.4179      1.00000
    231      -7.3846      1.00000
    232      -7.3401      1.00000
    233      -7.3216      1.00000
    234      -7.2024      1.00000
    235      -7.1622      1.00000
    236      -7.1598      1.00000
    237      -7.0990      1.00000
    238      -7.0309      1.00000
    239      -6.9676      1.00000
    240      -6.9119      1.00000
    241      -6.8357      1.00000
    242      -6.7615      1.00000
    243      -6.7398      1.00000
    244      -6.7078      1.00000
    245      -6.6884      1.00000
    246      -6.6778      1.00000
    247      -6.6217      1.00000
    248      -6.5820      1.00000
    249      -6.5224      1.00000
    250      -6.4465      1.00000
    251      -6.4206      1.00000
    252      -6.3574      1.00000
    253      -6.2954      1.00000
    254      -6.2630      1.00000
    255      -6.2450      1.00000
    256      -6.2060      1.00000
    257      -6.1745      1.00000
    258      -6.1544      1.00000
    259      -6.1188      1.00000
    260      -6.0685      1.00000
    261      -6.0582      1.00000
    262      -6.0302      1.00000
    263      -6.0105      1.00000
    264      -5.9763      1.00000
    265      -5.9651      1.00000
    266      -5.9249      1.00000
    267      -5.8785      1.00000
    268      -5.8702      1.00000
    269      -5.8190      1.00000
    270      -5.7983      1.00000
    271      -5.7588      1.00000
    272      -5.7191      1.00000
    273      -5.6963      1.00000
    274      -5.6750      1.00000
    275      -5.6687      1.00000
    276      -5.5928      1.00000
    277      -5.5698      1.00000
    278      -5.5464      1.00000
    279      -5.5075      1.00000
    280      -5.5046      1.00000
    281      -5.4854      1.00000
    282      -5.4258      1.00000
    283      -5.4129      1.00000
    284      -5.3692      1.00000
    285      -5.3395      1.00000
    286      -5.3054      1.00000
    287      -5.2753      1.00000
    288      -5.2569      1.00000
    289      -5.2289      1.00000
    290      -5.2115      1.00000
    291      -5.1944      1.00000
    292      -5.1879      1.00000
    293      -5.1509      1.00000
    294      -5.1334      1.00000
    295      -5.1158      1.00000
    296      -5.0868      1.00000
    297      -5.0391      1.00000
    298      -5.0220      1.00000
    299      -4.9920      1.00000
    300      -4.9878      1.00000
    301      -4.9626      1.00000
    302      -4.9559      1.00000
    303      -4.9104      1.00000
    304      -4.8925      1.00000
    305      -4.8674      1.00000
    306      -4.8441      1.00000
    307      -4.8117      1.00000
    308      -4.7482      1.00000
    309      -4.6972      1.00000
    310      -4.6801      1.00000
    311      -4.6572      1.00000
    312      -4.6057      1.00000
    313      -4.6036      1.00000
    314      -4.5686      1.00000
    315      -4.5543      1.00000
    316      -4.5176      1.00000
    317      -4.4824      1.00000
    318      -4.4748      1.00000
    319      -4.4582      1.00000
    320      -4.4107      1.00000
    321      -4.3647      1.00000
    322      -4.3498      1.00000
    323      -4.2973      1.00000
    324      -4.2694      1.00000
    325      -4.2286      1.00000
    326      -4.2087      1.00000
    327      -4.1828      1.00000
    328      -4.1728      1.00000
    329      -4.1450      1.00000
    330      -4.1168      1.00000
    331      -4.0546      1.00000
    332      -4.0192      1.00000
    333      -3.9638      1.00000
    334      -3.9341      1.00000
    335      -3.9131      1.00000
    336      -3.8412      1.00000
    337      -3.8383      1.00000
    338      -3.8197      1.00000
    339      -3.8010      1.00000
    340      -3.7747      1.00000
    341      -3.7632      1.00000
    342      -3.7332      1.00000
    343      -3.7149      1.00000
    344      -3.6512      1.00000
    345      -3.6091      1.00000
    346      -3.5722      1.00000
    347      -3.5518      1.00000
    348      -3.5311      1.00000
    349      -3.4743      1.00000
    350      -3.3565      1.00000
    351      -3.3404      1.00000
    352      -3.3252      1.00000
    353      -3.2898      1.00000
    354      -3.2667      1.00000
    355      -3.2355      1.00000
    356      -3.2105      1.00000
    357      -3.1752      1.00000
    358      -3.1384      1.00000
    359      -3.0836      1.00000
    360      -3.0524      1.00000
    361      -2.9704      1.00000
    362      -2.9179      1.00000
    363      -2.8661      1.00000
    364      -2.8447      1.00000
    365      -2.7700      1.00000
    366      -2.7659      1.00000
    367      -2.6970      1.00000
    368      -2.6779      1.00000
    369      -2.5698      1.00000
    370      -2.5288      1.00000
    371      -2.4760      1.00000
    372      -2.3260      1.00000
    373      -2.2942      1.00000
    374      -2.1620      1.00000
    375      -1.8109      1.00000
    376      -1.6915      1.00000
    377      -1.6544      1.00000
    378      -1.4555      1.00000
    379      -1.2923      1.00000
    380      -1.1474      1.00000
    381      -0.1735      1.00000
    382      -0.1706      1.00000
    383      -0.1223      1.00000
    384      -0.0269      1.00000
    385       0.1232      1.00000
    386       2.5003      0.00000
    387       3.3865      0.00000
    388       4.0293      0.00000
    389       4.4667      0.00000
    390       4.5243      0.00000
    391       4.5791      0.00000
    392       4.6988      0.00000
    393       4.7562      0.00000
    394       5.0275      0.00000
    395       5.0969      0.00000
    396       5.1860      0.00000
    397       5.2122      0.00000
    398       5.3484      0.00000
    399       5.3777      0.00000
    400       5.4576      0.00000
    401       5.5223      0.00000
    402       5.5310      0.00000
    403       5.6277      0.00000
    404       5.6731      0.00000
    405       5.7408      0.00000
    406       5.7600      0.00000
    407       5.7825      0.00000
    408       5.8481      0.00000
    409       5.9453      0.00000
    410       5.9612      0.00000
    411       6.0248      0.00000
    412       6.0489      0.00000
    413       6.1182      0.00000
    414       6.1718      0.00000
    415       6.2864      0.00000
    416       6.2987      0.00000
    417       6.3244      0.00000
    418       6.3499      0.00000
    419       6.3894      0.00000
    420       6.4185      0.00000
    421       6.4431      0.00000
    422       6.5016      0.00000
    423       6.5849      0.00000
    424       6.6173      0.00000
    425       6.6483      0.00000
    426       6.6513      0.00000
    427       6.7741      0.00000
    428       6.8092      0.00000
    429       6.8246      0.00000
    430       6.8449      0.00000
    431       6.8805      0.00000
    432       6.9333      0.00000
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    454       7.6281      0.00000
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    480       8.3463      0.00000
    481       8.3893      0.00000
    482       8.4186      0.00000
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    484       8.4589      0.00000
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    486       8.5277      0.00000
    487       8.5505      0.00000
    488       8.5788      0.00000
    489       8.5856      0.00000
    490       8.6665      0.00000
    491       8.7129      0.00000
    492       8.7727      0.00000
    493       8.7867      0.00000
    494       8.7924      0.00000
    495       8.8085      0.00000
    496       8.8750      0.00000
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    499       9.0013      0.00000
    500       9.0113      0.00000
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    503       9.1352      0.00000
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    505       9.1907      0.00000
    506       9.2147      0.00000
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    508       9.2990      0.00000
    509       9.3213      0.00000
    510       9.3593      0.00000
    511       9.3736      0.00000
    512       9.3757      0.00000
    513       9.4444      0.00000
    514       9.4626      0.00000
    515       9.5115      0.00000
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    517       9.5550      0.00000
    518       9.5956      0.00000
    519       9.6323      0.00000
    520       9.6890      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
-79.970  16.006 -16.272  -0.031   0.057   0.038  -0.028   0.052
 16.006   3.731  -6.570   0.003  -0.010   0.000   0.002  -0.011
-16.272  -6.570  15.448  -0.003   0.012   0.004  -0.001  -0.002
 -0.031   0.003  -0.003 -73.061  -0.013  -0.026 -63.703  -0.010
  0.057  -0.010   0.012  -0.013 -73.103  -0.016  -0.010 -63.737
  0.038   0.000   0.004  -0.026  -0.016 -73.054  -0.024  -0.016
 -0.028   0.002  -0.001 -63.703  -0.010  -0.024 -55.598  -0.008
  0.052  -0.011  -0.002  -0.010 -63.737  -0.016  -0.008 -55.625
  0.032   0.002   0.007  -0.024  -0.016 -63.695  -0.022  -0.015
 -0.012   0.006  -0.004   8.709  -0.010   0.002   5.119  -0.010
  0.053   0.005  -0.054  -0.010   8.671   0.011  -0.010   5.091
 -0.008  -0.020   0.047   0.002   0.011   8.702   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.031   0.022  -0.001
 -0.013   0.005  -0.006   0.054  -0.026  -0.001   0.046  -0.023
 -0.030   0.008  -0.037   0.013   0.065  -0.010   0.013   0.058
 -0.019  -0.006   0.010  -0.001   0.023   0.056  -0.001   0.020
  0.006   0.002   0.005   0.018   0.001   0.018   0.013   0.001
  0.000  -0.006   0.069  -0.002   0.002  -0.001  -0.001   0.001
  0.016  -0.003  -0.006  -0.048   0.020   0.002  -0.044   0.017
  0.015  -0.010   0.054  -0.005  -0.043  -0.005  -0.005  -0.043
  0.001   0.004   0.025   0.002  -0.017  -0.047   0.001  -0.012
  0.005   0.000  -0.024  -0.030   0.000  -0.008  -0.024   0.000
  0.022   0.029  -0.015  -0.021  -0.001   0.030  -0.024  -0.001
 -0.016  -0.001  -0.001   0.041  -0.010  -0.001   0.037  -0.007
 -0.011   0.018  -0.012  -0.003   0.023   0.019  -0.004   0.018
  0.015   0.009  -0.010  -0.001   0.006   0.035  -0.001   0.002
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.003
 -0.016  -0.003   0.041   0.003   0.002  -0.010   0.002   0.002
  0.000  -0.000  -0.003  -0.008  -0.008   0.004  -0.007  -0.006
  0.002   0.000  -0.006   0.001  -0.001   0.001   0.003  -0.001
  0.005   0.001  -0.014  -0.002  -0.004   0.007  -0.001  -0.001
 -0.005  -0.001   0.016   0.001  -0.005   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.002   0.002  -0.006   0.001   0.001
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.003   0.001
  0.023   0.023   0.001   0.003  -0.005   0.014   0.001  -0.005
  0.002   0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.008   0.005  -0.003   0.006
 -0.007  -0.008  -0.002   0.000   0.019  -0.015   0.001   0.018
  0.005   0.007  -0.003   0.005   0.009  -0.008   0.003   0.010
 -0.003  -0.002   0.004  -0.009  -0.005   0.012  -0.008  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.939  15.989 -16.286  -0.040   0.066   0.048  -0.035   0.056
 15.989   3.750  -6.506   0.008  -0.016  -0.005   0.007  -0.013
-16.286  -6.506  15.809  -0.019   0.000   0.039  -0.011   0.004
 -0.040   0.008  -0.019 -73.067  -0.006  -0.015 -63.709  -0.005
  0.066  -0.016   0.000  -0.006 -73.017  -0.013  -0.005 -63.675
  0.048  -0.005   0.039  -0.015  -0.013 -73.066  -0.020  -0.012
 -0.035   0.007  -0.011 -63.709  -0.005  -0.020 -55.601  -0.005
  0.056  -0.013   0.004  -0.005 -63.675  -0.012  -0.005 -55.578
  0.044  -0.005   0.020  -0.020  -0.012 -63.704  -0.023  -0.011
 -0.033  -0.001   0.021   8.651  -0.002   0.062   5.073  -0.002
  0.048   0.003   0.024  -0.002   8.747   0.002  -0.002   5.173
  0.031  -0.008  -0.047   0.062   0.002   8.612   0.071   0.005
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.025   0.001
 -0.006   0.000   0.001   0.056  -0.024   0.001   0.049  -0.021
  0.028  -0.034   0.040   0.020   0.083  -0.022   0.017   0.074
 -0.015  -0.002  -0.001   0.001   0.013   0.059   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.004   0.001
 -0.041   0.015   0.089  -0.021  -0.001   0.030  -0.020  -0.001
  0.006  -0.000  -0.003  -0.048   0.020  -0.001  -0.041   0.019
 -0.072   0.018   0.068  -0.018  -0.061   0.017  -0.015  -0.053
  0.005  -0.000   0.015  -0.001  -0.011  -0.049  -0.001  -0.012
  0.016  -0.005  -0.028  -0.021  -0.000  -0.019  -0.017  -0.001
  0.096   0.048  -0.026   0.034   0.002  -0.020   0.029   0.002
 -0.004  -0.001  -0.001   0.021  -0.020   0.002   0.018  -0.018
  0.107   0.035  -0.012   0.019   0.021  -0.026   0.017   0.014
  0.005   0.010  -0.003   0.002   0.027   0.020   0.002   0.024
 -0.031  -0.015   0.006   0.033  -0.001   0.037   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015  -0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.001  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.002   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.004   0.001   0.003
 -0.003  -0.000   0.006   0.025  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.001
  0.000   0.002  -0.000   0.006   0.016   0.005   0.006   0.022
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.004  -0.004  -0.005  -0.003   0.005
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.002  -0.001  -0.002  -0.003   0.011  -0.002  -0.005
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.053  -0.000   0.059  -0.240   0.059  -0.063   0.258  -0.063   0.001  -0.007   0.003   0.203  -0.004   0.129   0.053
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.059   0.001   2.474   0.052  -0.353  -0.527  -0.056   0.377   0.015   0.002  -0.009   0.101  -0.068   0.023  -0.007
  0.001  -0.240   0.001   0.052   2.213  -0.200  -0.056  -0.245   0.215   0.002   0.009  -0.006   0.004  -0.013   0.059   0.023
  0.001   0.059  -0.003  -0.353  -0.200   2.808   0.377   0.215  -0.885  -0.009  -0.006   0.024  -0.180  -0.005  -0.073  -0.035
  0.001  -0.063  -0.001  -0.527  -0.056   0.377   0.589   0.060  -0.402  -0.015  -0.002   0.010  -0.110   0.073  -0.025   0.008
 -0.001   0.258  -0.001  -0.056  -0.245   0.215   0.060   0.285  -0.231  -0.002  -0.008   0.007  -0.004   0.015  -0.065  -0.025
 -0.001  -0.063   0.002   0.377   0.215  -0.885  -0.402  -0.231   0.973   0.010   0.007  -0.025   0.196   0.005   0.080   0.038
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.203  -0.000   0.101   0.004  -0.180  -0.110  -0.004   0.196   0.003   0.000  -0.006   1.946   0.007  -0.032  -0.013
 -0.000  -0.004   0.000  -0.068  -0.013  -0.005   0.073   0.015   0.005  -0.001  -0.000  -0.000   0.007   1.999   0.002  -0.002
  0.000   0.129  -0.000   0.023   0.059  -0.073  -0.025  -0.065   0.080   0.001   0.003  -0.002  -0.032   0.002   1.972  -0.008
  0.000   0.053  -0.000  -0.007   0.023  -0.035   0.008  -0.025   0.038  -0.000  -0.000  -0.000  -0.013  -0.002  -0.008   1.997
 -0.000  -0.058   0.000  -0.163   0.004   0.016   0.178  -0.005  -0.017  -0.006   0.000  -0.000   0.021  -0.003   0.011   0.004
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.060  -0.001  -0.000   0.001  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.002  -0.010  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.019   0.011  -0.041  -0.000  -0.000   0.001   0.000  -0.001  -0.008   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.007   0.003   0.007  -0.007  -0.000  -0.000   0.000   0.002   0.003   0.003  -0.009
 -0.000   0.009   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.000
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.008  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.001  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.014   0.009  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.008  -0.007  -0.004  -0.005   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.002   0.010  -0.006  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.003
 -0.000  -0.000  -0.000  -0.003  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.005   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.000
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   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   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.001  -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   0.001   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.111  -0.301   0.379   0.121   0.327  -0.413  -0.003  -0.009   0.012  -0.135  -0.012  -0.147   0.016
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.111   0.000   0.046   0.049  -0.076  -0.053  -0.053   0.087   0.001   0.002  -0.002   0.074  -0.041   0.029  -0.003
  0.000  -0.301   0.001   0.049   0.147  -0.169  -0.053  -0.156   0.183   0.002   0.005  -0.005   0.031  -0.008   0.002   0.036
  0.000   0.379  -0.001  -0.076  -0.169   0.238   0.087   0.183  -0.264  -0.002  -0.005   0.007  -0.088  -0.008  -0.094  -0.027
  0.000   0.121  -0.000  -0.053  -0.053   0.087   0.061   0.057  -0.099  -0.002  -0.002   0.003  -0.081   0.044  -0.032   0.003
 -0.000   0.327  -0.001  -0.053  -0.156   0.183   0.057   0.165  -0.198  -0.002  -0.005   0.006  -0.034   0.009  -0.003  -0.040
 -0.000  -0.413   0.001   0.087   0.183  -0.264  -0.099  -0.198   0.293   0.003   0.006  -0.009   0.096   0.009   0.102   0.030
 -0.000  -0.003   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.074   0.031  -0.088  -0.081  -0.034   0.096   0.003   0.001  -0.003   0.018   0.006   0.025  -0.003
 -0.000  -0.012   0.000  -0.041  -0.008  -0.008   0.044   0.009   0.009  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.147   0.001   0.029   0.002  -0.094  -0.032  -0.003   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.016  -0.000  -0.003   0.036  -0.027   0.003  -0.040   0.030  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.014  -0.005   0.053   0.015   0.006  -0.058  -0.000  -0.000   0.002  -0.003  -0.003  -0.007   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.006  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.002  -0.000   0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.000  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.000  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2673: real time      0.2679
    STRESS:  cpu time      3.1436: real time      3.1511
    FORCOR:  cpu time      0.4237: real time      0.4247
    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   990.84689   990.84689   990.84689
  Ewald    3134.06420  -421.15865 -6116.68643  -414.05240    -9.30296 -1820.80222
  Hartree 25731.07164 22740.02650 17718.77841  -394.62137   -12.10783 -1747.88228
  E(xc)   -4579.62347 -4579.63607 -4578.45805    -0.04009     0.18628    -0.28486
  Local  -44239.93771-37702.75143-26988.90389   804.74812    20.79046  3569.57222
  n-local   441.13205   427.23368   416.86220     0.79472    -1.13329     1.63165
  augment  3754.31301  3755.41178  3759.05530     1.03697     0.03140    -0.84481
  Kinetic 14764.80175 14788.75704 14798.26046     0.35211     2.78573    -2.70481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.33163    -1.27026    -0.24512    -1.78195     1.24979    -1.31511
  in kB      -2.31058    -0.88096    -0.17000    -1.23583     0.86676    -0.91206
  external pressure =       -1.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2310.18
      direct lattice vectors                 reciprocal lattice vectors
    13.903207081  0.140429922  0.034559947     0.071503331  0.041794129  0.000151628
    -6.826622238 11.679673536 -0.102611476    -0.000861476  0.085121334  0.000685710
     0.036389741 -0.113571246 14.144013762    -0.000180963  0.000515414  0.070705893

  length of vectors
    13.903959223 13.528786872 14.144516533     0.082822090  0.085128455  0.070708003


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.261E+03 -.154E+03 0.477E+03   -.265E+03 0.152E+03 -.467E+03   0.385E+01 0.190E+01 -.101E+02
   0.199E+03 -.657E+02 0.328E+03   -.197E+03 0.701E+02 -.321E+03   -.132E+01 -.437E+01 -.701E+01
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 -----------------------------------------------------------------------------------------------
   -.199E+02 -.108E+02 0.337E+02   0.230E-11 -.909E-12 -.134E-11   0.198E+02 0.107E+02 -.343E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93661      4.01382      3.23480        -0.009038     -0.058165      0.327283
     -1.32633      2.57124     12.48162        -0.053414     -0.030260     -0.094508
     12.29637      2.85027      1.43943        -0.078561     -0.044475      0.038162
      3.11846      7.69601      7.81275         0.041890      0.112519      0.126642
      4.02695      3.86585      6.26521        -0.010852     -0.020481      0.132876
     -1.26667     10.38587     10.93925         0.075710      0.023306      0.072477
      5.22310      9.13091      1.39348        -0.052754     -0.056049     -0.004644
      8.38564      1.34082      3.03188        -0.239589     -0.013105      0.034387
      8.67284      8.88628     12.74635        -0.089333      0.015681      0.021430
     -3.75124     11.37836     12.79130         0.058448     -0.075873     -0.053938
      5.60170      8.82911     12.50493         0.014824     -0.009545      0.026102
      8.39588      9.17989      1.52608        -0.156507      0.018088      0.009189
      1.50113      2.71123      1.65154        -0.101063      0.039571     -0.180320
     -1.39832      5.14230      7.67622        -0.048867      0.003259     -0.060768
      9.89508      4.12844      3.18739        -0.043526      0.000492     -0.003815
      5.38510      1.32163      3.05213        -0.545346      0.086047      0.049083
      1.71833      5.07511     10.98336        -0.090044      0.059768      0.021924
      8.64942      1.15811      6.10131         0.058686      0.238594      0.466034
     -1.39944     10.49385      7.88339        -0.079758      0.039915     -0.114292
      5.33388      6.71330      3.21663        -0.021877      0.073069     -0.159143
      1.75981     10.46411     10.92820        -0.043787      0.009455      0.028445
     -2.76901      7.76493     10.82943         0.071097      0.016159     -0.028238
      8.58025      6.48329      6.40824        -0.110620      0.075596     -0.103066
     -1.36546      5.07063     10.89628         0.200930     -0.074791      0.210571
      5.58223      1.34897      6.27998         0.245762     -0.491563      0.513701
      5.51045      6.57809      6.42820         0.588182      0.156524      0.078184
     -2.95876      7.74103      7.69565        -0.089973      0.066605     -0.130915
      3.72999      3.98276      3.15007         0.138317      0.308635     -0.336696
      3.20617      7.75293     10.97853         0.009181     -0.106282      0.107771
     10.19647      3.92911      6.30961        -0.125635     -0.214340      0.099197
      3.00829      0.03269      1.81298         0.213162      0.041164     -0.007581
      1.69868      5.04872      7.72710        -0.376342     -0.004300      0.424592
      1.72219     10.31118      7.71211        -0.101006      0.277106     -0.167187
      1.76486      2.49715     12.61133        -0.088325      0.335663     -0.152970
      8.38587      6.71044      3.19615        -0.152361     -0.464166      0.312139
     11.04153      0.01075     12.41689        -0.097653      0.155485      0.007895
     10.77034      0.23782      1.28047         0.168837     -0.246621      0.029883
     11.96722      1.17452      1.42811        -0.072322     -0.004518      0.032729
     -1.36827      8.76574     10.77156        -0.037007     -0.044740     -0.016941
      0.05487      5.27233     11.43557        -0.127941     -0.013695     -0.049410
     -1.92571      6.70881      7.16505        -0.000042     -0.024250      0.001272
      2.25956      6.42676      7.24291         0.004499      0.003746     -0.043888
      7.03276      1.54894      6.70692        -0.268686     -0.034675     -0.113799
      5.19394     10.57955     12.19410         0.109779     -0.163430     -0.016745
      6.71263      9.62003      1.60770         0.297032      0.039614      0.019261
     -5.12907     10.36829     12.83435         0.028520      0.000731      0.016369
      8.62135      2.94651      3.03972        -0.101711     -0.030102     -0.074872
      4.90326      5.16831      6.70222        -0.176433     -0.220431     -0.001306
      4.57216      2.85973      2.56248         0.133366     -0.024299      0.127180
      2.34552      8.88795     11.47239         0.013589      0.012945      0.010041
      0.26643     10.08014      7.37032         0.193008     -0.022952      0.029029
      9.20273      4.93441      6.92079         0.098381     -0.093571      0.018581
      0.24060      2.28228     12.21336         0.062915     -0.034092     -0.006653
      2.05153      1.17980      2.19346         0.048954     -0.179544      0.047161
      6.96253      6.42511      2.63902         0.129759     -0.054802      0.053987
     11.16482      3.57850      2.21907         0.045427     -0.015917     -0.003699
     -2.36604     10.94058     11.93981        -0.056898      0.011540      0.022186
     -1.86883      3.67601     11.42567         0.033674     -0.005620      0.010797
     11.53825      4.01402      7.04643         0.055754      0.065872      0.017288
      4.65302      7.54453      7.30940        -0.088328      0.003492     -0.004721
      4.96064      0.10715      6.88035         0.118209      0.316318     -0.168069
      4.66467      7.93991     11.27398        -0.036059      0.003850     -0.022820
      4.68735      8.11497      2.50435         0.011952      0.032660      0.015042
      4.22873      0.07344      2.74245        -0.032629      0.063912     -0.033512
     -4.26636      7.60719      6.89373         0.146380      0.021846      0.083716
      2.28116      3.65475     11.75355        -0.028397     -0.240688      0.129672
      2.31220      3.92716      2.62280         0.108174     -0.035604      0.058881
      3.00701     11.62423     11.42901        -0.002107     -0.025902     -0.003911
      8.80621      8.11311      2.88912         0.041914      0.339261     -0.136253
      2.34742     11.48239      6.98267        -0.096047     -0.215666      0.083999
      2.60315      3.97252      7.09093         0.264087     -0.091975     -0.204672
     -4.12453      8.19295     11.70423         0.027811      0.000485      0.000415
      9.51542      0.75793      1.92894        -0.066848      0.001634      0.065159
     -0.16097      2.87964      1.97430         0.078158     -0.030198      0.017888
      0.21646     10.79133     11.47508         0.003195     -0.023129     -0.018831
     -2.29833      6.12105     11.39041        -0.042751      0.056374      0.003430
      0.29980      4.89772      7.19576         0.294180      0.039186      0.046834
      2.50776      9.03690      7.18133         0.030354     -0.126961      0.006469
      4.76661      2.57208      6.86617        -0.169692      0.267926     -0.049985
      7.20656      8.50593     12.17270         0.033465      0.037087     -0.006143
      4.26054     10.53469      1.67432        -0.153389      0.327250     -0.044010
      2.50026      1.26321     12.24194         0.088026     -0.177732     -0.059027
      9.33446      5.67153      2.60268         0.043216      0.064702      0.016852
      6.90585      6.63485      7.00078        -0.417576     -0.029694     -0.157129
      6.94075      1.00147      2.43856         0.543184      0.027897      0.014436
     -2.40255      9.13429      7.45597        -0.023361     -0.072527      0.028855
      2.68918      6.41493     11.47653         0.056712      0.120654     -0.001757
      4.25954      5.37586      2.88587        -0.052334     -0.267118      0.060825
     11.74613      1.35408     12.14377         0.044454      0.041704      0.015675
     -4.52425     10.40427      1.92626        -0.006317      0.012534     -0.007358
      9.67538      2.51036      6.49181        -0.031217      0.038764     -0.040847
     -1.65028      3.00418     13.96746         0.020370     -0.024835     -0.014620
     -1.44621     11.05075      9.46499         0.010503      0.026601      0.064851
     -1.31894      4.93593      9.38909        -0.004554      0.017762     -0.075239
      3.05837      7.68294      9.40439        -0.014873     -0.006089     -0.165799
      5.41347      1.39751      4.79825        -0.044371      0.008283     -0.303355
      4.88766      8.57030     14.05013         0.028825      0.017634     -0.127477
      3.50353      0.25644      0.38987        -0.051873     -0.000837      0.088349
     10.43186      4.26840      4.84524         0.006371     -0.010708     -0.047622
      5.34047      6.95832      4.99105        -0.052907     -0.023277      0.097972
     -3.24992      7.43422      9.14737         0.008731     -0.013075      0.051311
      1.82320      4.94717      9.23001        -0.006483      0.043022     -0.444493
      3.61843      3.78697      4.71980        -0.015421      0.019698      0.226019
     10.43053      0.09172     13.88803        -0.000788      0.000787      0.015292
      8.82468      8.37608      0.08574        -0.005194      0.011280     -0.001277
      8.70881      0.70190      4.46399        -0.055810      0.057159     -0.576436
      2.00092     10.40071      9.19017        -0.003832     -0.031810      0.034391
      1.81980      2.88597     14.07469        -0.025322     -0.037553      0.167217
      8.33841      6.52329      4.71827         0.027792      0.055122     -0.296642
 -----------------------------------------------------------------------------------
    total drift:                               -0.127991     -0.106614     -0.576308


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.29883919 eV

  energy  without entropy=    -1005.29883919  energy(sigma->0) =    -1005.29883919
 
 d Force =-0.4017418E-02[-0.666E-01, 0.585E-01]  d Energy =-0.2607605E-02-0.141E-02
 d Force =-0.2154683E+02[-0.217E+02,-0.214E+02]  d Ewald  =-0.2127057E+02-0.276E+00


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


    POTLOK:  cpu time      2.3171: real time      2.3249


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


 stress matrix after NEB project (eV)
     -3.33163     -1.78233     -1.31511
     -1.78195     -1.27026      1.24962
     -1.31540      1.24979     -0.24512
  FORCES: max atom, RMS     0.752278    0.245160
  FORCE total and by dimension    2.559544    0.588182
  Stress total and by dimension    5.070380    3.331629
 Conjugate gradient step on ions:
 trial-energy change:    0.002608  1 .order    0.004900   -0.059807    0.069607
  (g-gl).g = 0.772E-01      g.g   = 0.702E-01  gl.gl    = 0.828E+00
 g(Force)  = 0.689E-01   g(Stress)= 0.130E-02 ortho     =-0.703E-02
 gamma     =   0.09322
 trial     =   0.86034
 opt step  =   0.42044  (harmonic =   0.39759) maximal distance =0.01274257
 next E    = -1005.316328   (d E  =  -0.01488)


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


    WAVPRE:  cpu time      0.0196: real time      0.0200
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46616.65 KBytes
  max/ min on nodes  :       1742.02       1028.01

    ORTHCH:  cpu time      0.1661: real time      0.1664
    POTLOK:  cpu time      2.3538: real time      2.3594
    EDDIAG:  cpu time      0.5822: real time      0.5836
     LOOP+:  cpu time    257.1324: real time    257.7850


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




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


    TRIAL :  cpu time      2.9958: real time      3.0029
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0033: real time      3.0104

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.1864515E-01  (-0.1014605E+01)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1931307 magnetization       0.0266515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66191.31832543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91212581
  PAW double counting   =     84656.05405343   -92089.05243513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21746.22455616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.28018487 eV

  energy without entropy =    -1005.28018487  energy(sigma->0) =    -1005.28018487


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




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


    TRIAL :  cpu time      3.0887: real time      3.0960
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0901: real time      3.0976

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.3090410E-01  (-0.3090408E-01)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1931307 magnetization       0.0266515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66191.31832543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91212581
  PAW double counting   =     84656.05405343   -92089.05243513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21746.25546027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31108898 eV

  energy without entropy =    -1005.31108898  energy(sigma->0) =    -1005.31108898


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




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


    TRIAL :  cpu time      3.6387: real time      3.6473
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6400: real time      3.6488

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.3839156E-02  (-0.3839155E-02)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1931307 magnetization       0.0266515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66191.31832543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91212581
  PAW double counting   =     84656.05405343   -92089.05243513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21746.25929942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31492813 eV

  energy without entropy =    -1005.31492813  energy(sigma->0) =    -1005.31492813


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




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


    TRIAL :  cpu time      3.6111: real time      3.6197
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.6121: real time      3.6210

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.2026601E-03  (-0.2026615E-03)
 number of electron     770.9999919 magnetization       1.0000000
 augmentation part      164.1931307 magnetization       0.0266515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66191.31832543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91212581
  PAW double counting   =     84656.05405343   -92089.05243513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21746.25950208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31513079 eV

  energy without entropy =    -1005.31513079  energy(sigma->0) =    -1005.31513079


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




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


    TRIAL :  cpu time      3.0245: real time      3.0330
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      3.1691: real time      3.1782

 eigenvalue-minimisations  :  3070
 total energy-change (2. order) :-0.4839148E-04  (-0.4839044E-04)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2320325 magnetization       0.0272278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66191.31832543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91212581
  PAW double counting   =     84656.05405343   -92089.05243513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21746.25955047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31517918 eV

  energy without entropy =    -1005.31517918  energy(sigma->0) =    -1005.31517918


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




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


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      1.7562: real time      1.7604
    TRIAL :  cpu time      1.8452: real time      1.8498
    CORREC:  cpu time      3.1475: real time      3.1556
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.3534: real time      7.3716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7152928E-02  (-0.8979810E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2389112 magnetization       0.0273776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66171.48203210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69307835
  PAW double counting   =     84707.79166660   -92142.73465911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21762.92503260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30802626 eV

  energy without entropy =    -1005.30802626  energy(sigma->0) =    -1005.30802626


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




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


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.8497: real time      1.8541
    TRIAL :  cpu time      1.8661: real time      1.8708
    CORREC:  cpu time      3.2304: real time      3.2383
    CHARGE:  cpu time      0.1648: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time      7.5719: real time      7.5904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8952783E-03  (-0.3808306E-02)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2368569 magnetization       0.0278362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66173.29826504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77587776
  PAW double counting   =     84708.39793687   -92143.97509196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.55833178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30892153 eV

  energy without entropy =    -1005.30892153  energy(sigma->0) =    -1005.30892153


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




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


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8368: real time      1.8412
    TRIAL :  cpu time      1.8527: real time      1.8574
    CORREC:  cpu time      3.3157: real time      3.3238
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.6246: real time      7.6436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3547648E-02  (-0.7947348E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2435414 magnetization       0.0276145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66181.15908445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30567285
  PAW double counting   =     84691.26773754   -92125.60826721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.46748053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31246918 eV

  energy without entropy =    -1005.31246918  energy(sigma->0) =    -1005.31246918


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




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


    POTLOK:  cpu time      0.5279: real time      0.5291
    SETDIJ:  cpu time      1.8512: real time      1.8555
    TRIAL :  cpu time      2.1424: real time      2.1477
    CORREC:  cpu time      3.2599: real time      3.2678
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.9314: real time      7.9511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8606054E-03  (-0.4849292E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2561286 magnetization       0.0273651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66182.54584216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40828543
  PAW double counting   =     84687.02918206   -92121.28243262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.27147511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31332979 eV

  energy without entropy =    -1005.31332979  energy(sigma->0) =    -1005.31332979


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5172: real time      0.5184
    SETDIJ:  cpu time      1.8397: real time      1.8441
    TRIAL :  cpu time      1.8588: real time      1.8635
    CORREC:  cpu time      3.3117: real time      3.3198
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.6713: real time      7.6903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5079454E-03  (-0.5638428E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2676790 magnetization       0.0272426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66183.17022773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44514075
  PAW double counting   =     84685.78152362   -92120.48428620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.23494078
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31383773 eV

  energy without entropy =    -1005.31383773  energy(sigma->0) =    -1005.31383773


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.8315: real time      1.8359
    TRIAL :  cpu time      1.8892: real time      1.8940
    CORREC:  cpu time      3.2035: real time      3.2114
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.5276: real time      7.5463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5538431E-03  (-0.2514369E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2671189 magnetization       0.0274091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66182.43517996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40858834
  PAW double counting   =     84684.91781940   -92119.88018013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.67439183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31439158 eV

  energy without entropy =    -1005.31439158  energy(sigma->0) =    -1005.31439158


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.8337: real time      1.8380
    TRIAL :  cpu time      1.8693: real time      1.8740
    CORREC:  cpu time      3.4776: real time      3.4886
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.8030: real time      7.8248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2008624E-03  (-0.2232368E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2547714 magnetization       0.0276578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66182.24121119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39172152
  PAW double counting   =     84685.59579192   -92120.60430589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.80554141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31459244 eV

  energy without entropy =    -1005.31459244  energy(sigma->0) =    -1005.31459244


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4612
    SETDIJ:  cpu time      1.8788: real time      1.8840
    TRIAL :  cpu time      1.9346: real time      1.9402
    CORREC:  cpu time      3.2515: real time      3.2595
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.6689: real time      7.6895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562015E-03  (-0.1838978E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2405892 magnetization       0.0276298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66181.85926385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36442749
  PAW double counting   =     84686.91345812   -92121.57004944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.51227357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31474864 eV

  energy without entropy =    -1005.31474864  energy(sigma->0) =    -1005.31474864


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4626
    SETDIJ:  cpu time      1.8596: real time      1.8641
    TRIAL :  cpu time      1.9540: real time      1.9589
    CORREC:  cpu time      3.3157: real time      3.3238
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.7348: real time      7.7537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1250925E-03  (-0.8465801E-04)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2408925 magnetization       0.0274772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66181.33208333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33488093
  PAW double counting   =     84687.81356920   -92122.00604245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.47415069
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31487373 eV

  energy without entropy =    -1005.31487373  energy(sigma->0) =    -1005.31487373


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4613: real time      0.4624
    SETDIJ:  cpu time      1.8340: real time      1.8383
    TRIAL :  cpu time      1.8785: real time      1.8831
    CORREC:  cpu time      3.2239: real time      3.2317
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.5416: real time      7.5599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9349005E-04  (-0.4802136E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2250904 magnetization       0.0255701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66181.53103888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34245757
  PAW double counting   =     84688.07720978   -92122.42650233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.12604596
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31496722 eV

  energy without entropy =    -1005.31496722  energy(sigma->0) =    -1005.31496722


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.8455: real time      1.8499
    TRIAL :  cpu time      1.8771: real time      1.8817
    CORREC:  cpu time      3.3419: real time      3.3500
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.6704: real time      7.6890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8107404E-03  (-0.1095052E-02)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2285558 magnetization       0.0264511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66180.39281600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29475734
  PAW double counting   =     84687.13935781   -92121.54425692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.16015133
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31415648 eV

  energy without entropy =    -1005.31415648  energy(sigma->0) =    -1005.31415648


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.8304: real time      1.8347
    TRIAL :  cpu time      1.9083: real time      1.9131
    CORREC:  cpu time      3.2111: real time      3.2189
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      7.5834: real time      7.6019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1073835E-02  (-0.3249951E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2276788 magnetization       0.0271676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66181.04439087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31856701
  PAW double counting   =     84687.73275340   -92122.39273251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.27837995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31523032 eV

  energy without entropy =    -1005.31523032  energy(sigma->0) =    -1005.31523032


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4672: real time      0.4683
    SETDIJ:  cpu time      1.8418: real time      1.8461
    TRIAL :  cpu time      1.9773: real time      1.9822
    CORREC:  cpu time      3.2750: real time      3.2830
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.7047: real time      7.7238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3049520E-03  (-0.6007895E-04)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2268829 magnetization       0.0273425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66180.86807560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31045716
  PAW double counting   =     84687.28565418   -92121.73828458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.65423904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31553527 eV

  energy without entropy =    -1005.31553527  energy(sigma->0) =    -1005.31553527


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8621: real time      1.8665
    TRIAL :  cpu time      1.9689: real time      1.9738
    CORREC:  cpu time      3.2372: real time      3.2451
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.6731: real time      7.6921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4380936E-04  (-0.3481563E-04)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2270999 magnetization       0.0274237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66180.70292839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30395082
  PAW double counting   =     84686.88170640   -92121.16398441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.98327610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31557908 eV

  energy without entropy =    -1005.31557908  energy(sigma->0) =    -1005.31557908


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4616
    SETDIJ:  cpu time      1.8410: real time      1.8454
    TRIAL :  cpu time      2.0258: real time      2.0312
    CORREC:  cpu time      3.3493: real time      3.3575
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.8292: real time      7.8489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898133E-04  (-0.9754860E-05)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2274326 magnetization       0.0273925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66180.73143405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30545308
  PAW double counting   =     84686.67173630   -92120.88360835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.02669765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31559806 eV

  energy without entropy =    -1005.31559806  energy(sigma->0) =    -1005.31559806


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4918: real time      0.4929
    SETDIJ:  cpu time      1.8436: real time      1.8483
    TRIAL :  cpu time      1.8844: real time      1.8898
    CORREC:  cpu time      3.2115: real time      3.2193
    EDDIAG:  cpu time      0.5064: real time      0.5076
    CHARGE:  cpu time      0.1412: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      8.0800: real time      8.1007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3875932E-05  (-0.5277903E-05)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2274839 magnetization       0.0273671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42440748
  Ewald energy   TEWEN  =     -3414.35229647
  -Hartree energ DENC   =    -66180.79543272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30855645
  PAW double counting   =     84686.63190389   -92120.84807378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.96150839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31560194 eV

  energy without entropy =    -1005.31560194  energy(sigma->0) =    -1005.31560194


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


  average scaling for gradient   0.4137


 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 -86.3847       2 -54.2513       3 -52.8193       4 -55.0185       5 -55.0207
       6 -50.7388       7 -51.9571       8 -52.7393       9 -50.2754      10-103.8909
      11-104.7519      12-104.0078      13-105.3003      14-106.2018      15-105.1131
      16-105.4218      17-106.4266      18-105.6812      19-105.1456      20-105.6433
      21-105.4776      22-104.1721      23-105.9348      24 -85.3711      25 -85.3511
      26 -86.3708      27 -84.6333      28 -85.5066      29 -85.5930      30 -84.9345
      31 -83.9370      32 -86.6370      33 -85.5164      34 -85.2184      35 -84.5007
      36 -86.1367      37 -86.3375      38-126.5123      39-122.8870      40-125.6896
      41-125.1330      42-127.4554      43-125.4574      44-125.7146      45-123.3736
      46-122.4913      47-124.7548      48-127.2868      49-125.5452      50-125.5581
      51-125.4576      52-125.2088      53-126.3865      54-124.4649      55-125.0838
      56-124.2149      57-122.6900      58-126.4200      59-125.2552      60-127.1907
      61-125.2327      62-125.3664      63-123.7088      64-124.3178      65-124.9867
      66-125.5023      67-125.2640      68-125.8448      69-124.4050      70-125.4991
      71-127.2778      72-122.5437      73-126.5154      74-124.1825      75-123.1224
      76-125.0121      77-126.3623      78-126.7794      79-126.6627      80-122.6734
      81-126.1531      82-124.8282      83-124.7753      84-126.0783      85-124.0997
      86-124.9109      87-125.8052      88-125.5201      89-126.9242      90-124.1559
      91-125.2337      92-125.6635      93-123.0118      94-125.7080      95-126.9996
      96-125.4135      97-123.6304      98-124.1060      99-125.1107     100-126.1053
     101-124.5878     102-126.5855     103-126.8444     104-127.3943     105-122.3031
     106-124.2576     107-125.6212     108-125.4108     109-125.0349
 
 
 
 E-fermi :   1.8983     XC(G=0):  -6.6198     alpha+bet : -6.0909

 Fermi energy:         1.8982517903

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9791      1.00000
      2    -140.9676      1.00000
      3    -140.2005      1.00000
      4    -138.7506      1.00000
      5    -138.6802      1.00000
      6    -137.8877      1.00000
      7    -136.6726      1.00000
      8    -136.2073      1.00000
      9    -113.7190      1.00000
     10    -107.2500      1.00000
     11    -107.0258      1.00000
     12    -106.7574      1.00000
     13    -106.5063      1.00000
     14    -106.4687      1.00000
     15    -106.2968      1.00000
     16    -106.2449      1.00000
     17    -106.1237      1.00000
     18    -105.9694      1.00000
     19    -105.9363      1.00000
     20    -105.5751      1.00000
     21    -104.9950      1.00000
     22    -104.8308      1.00000
     23    -104.7138      1.00000
     24     -95.2180      1.00000
     25     -95.2061      1.00000
     26     -95.2017      1.00000
     27     -95.1911      1.00000
     28     -95.1777      1.00000
     29     -95.1630      1.00000
     30     -94.4386      1.00000
     31     -94.4221      1.00000
     32     -94.3934      1.00000
     33     -93.0240      1.00000
     34     -92.9629      1.00000
     35     -92.9604      1.00000
     36     -92.9067      1.00000
     37     -92.8791      1.00000
     38     -92.8504      1.00000
     39     -92.1829      1.00000
     40     -92.0687      1.00000
     41     -92.0628      1.00000
     42     -90.8973      1.00000
     43     -90.8879      1.00000
     44     -90.8776      1.00000
     45     -90.4272      1.00000
     46     -90.4224      1.00000
     47     -90.4121      1.00000
     48     -69.6536      1.00000
     49     -69.6368      1.00000
     50     -69.6017      1.00000
     51     -67.0086      1.00000
     52     -66.9731      1.00000
     53     -66.9550      1.00000
     54     -66.7859      1.00000
     55     -66.7415      1.00000
     56     -66.7361      1.00000
     57     -66.5128      1.00000
     58     -66.4827      1.00000
     59     -66.4638      1.00000
     60     -66.2589      1.00000
     61     -66.2401      1.00000
     62     -66.2366      1.00000
     63     -66.2080      1.00000
     64     -66.1972      1.00000
     65     -66.1543      1.00000
     66     -66.0586      1.00000
     67     -66.0535      1.00000
     68     -66.0177      1.00000
     69     -65.9767      1.00000
     70     -65.9643      1.00000
     71     -65.9258      1.00000
     72     -65.8684      1.00000
     73     -65.8590      1.00000
     74     -65.8289      1.00000
     75     -65.7331      1.00000
     76     -65.7067      1.00000
     77     -65.6776      1.00000
     78     -65.6669      1.00000
     79     -65.6517      1.00000
     80     -65.6498      1.00000
     81     -65.3556      1.00000
     82     -65.3149      1.00000
     83     -65.2368      1.00000
     84     -64.7681      1.00000
     85     -64.7330      1.00000
     86     -64.6675      1.00000
     87     -64.5982      1.00000
     88     -64.5579      1.00000
     89     -64.5205      1.00000
     90     -64.4887      1.00000
     91     -64.4449      1.00000
     92     -64.3908      1.00000
     93     -26.1410      1.00000
     94     -26.0526      1.00000
     95     -25.7093      1.00000
     96     -25.2135      1.00000
     97     -25.0663      1.00000
     98     -25.0020      1.00000
     99     -24.9001      1.00000
    100     -24.8622      1.00000
    101     -24.7509      1.00000
    102     -24.5532      1.00000
    103     -24.2659      1.00000
    104     -24.2085      1.00000
    105     -23.8942      1.00000
    106     -23.8691      1.00000
    107     -23.7964      1.00000
    108     -23.7728      1.00000
    109     -23.6814      1.00000
    110     -23.4060      1.00000
    111     -23.3381      1.00000
    112     -23.2900      1.00000
    113     -23.1983      1.00000
    114     -23.1430      1.00000
    115     -23.1421      1.00000
    116     -23.1058      1.00000
    117     -23.0263      1.00000
    118     -22.9506      1.00000
    119     -22.8705      1.00000
    120     -22.8371      1.00000
    121     -22.8083      1.00000
    122     -22.5881      1.00000
    123     -22.5431      1.00000
    124     -22.4103      1.00000
    125     -22.3501      1.00000
    126     -22.2676      1.00000
    127     -22.2462      1.00000
    128     -22.2224      1.00000
    129     -22.1853      1.00000
    130     -22.1116      1.00000
    131     -22.0837      1.00000
    132     -22.0380      1.00000
    133     -21.9766      1.00000
    134     -21.9388      1.00000
    135     -21.9277      1.00000
    136     -21.8409      1.00000
    137     -21.8076      1.00000
    138     -21.7654      1.00000
    139     -21.7393      1.00000
    140     -21.5680      1.00000
    141     -21.5418      1.00000
    142     -21.5119      1.00000
    143     -21.4766      1.00000
    144     -21.4024      1.00000
    145     -21.2901      1.00000
    146     -21.2688      1.00000
    147     -21.0156      1.00000
    148     -20.9162      1.00000
    149     -20.8651      1.00000
    150     -20.7644      1.00000
    151     -20.6602      1.00000
    152     -20.6282      1.00000
    153     -20.4366      1.00000
    154     -20.3530      1.00000
    155     -20.2956      1.00000
    156     -19.9269      1.00000
    157     -19.8329      1.00000
    158     -19.6011      1.00000
    159     -19.2178      1.00000
    160     -19.0521      1.00000
    161     -18.9167      1.00000
    162     -18.7638      1.00000
    163     -18.6314      1.00000
    164     -18.4789      1.00000
    165     -14.6668      1.00000
    166     -14.5524      1.00000
    167     -13.7680      1.00000
    168     -13.4820      1.00000
    169     -13.3838      1.00000
    170     -12.7588      1.00000
    171     -12.5425      1.00000
    172     -12.4410      1.00000
    173     -12.3979      1.00000
    174     -12.1424      1.00000
    175     -11.8007      1.00000
    176     -11.7171      1.00000
    177     -11.6016      1.00000
    178     -11.3644      1.00000
    179     -11.3153      1.00000
    180     -11.2149      1.00000
    181     -11.1697      1.00000
    182     -11.0296      1.00000
    183     -10.7620      1.00000
    184     -10.7152      1.00000
    185     -10.5653      1.00000
    186     -10.4995      1.00000
    187     -10.3360      1.00000
    188     -10.2486      1.00000
    189     -10.1154      1.00000
    190     -10.0679      1.00000
    191      -9.9314      1.00000
    192      -9.8882      1.00000
    193      -9.8220      1.00000
    194      -9.7803      1.00000
    195      -9.7435      1.00000
    196      -9.6806      1.00000
    197      -9.6035      1.00000
    198      -9.4917      1.00000
    199      -9.3901      1.00000
    200      -9.3307      1.00000
    201      -9.2250      1.00000
    202      -9.1363      1.00000
    203      -9.0370      1.00000
    204      -8.9302      1.00000
    205      -8.9114      1.00000
    206      -8.8395      1.00000
    207      -8.8347      1.00000
    208      -8.7528      1.00000
    209      -8.7072      1.00000
    210      -8.6559      1.00000
    211      -8.5650      1.00000
    212      -8.5455      1.00000
    213      -8.4929      1.00000
    214      -8.4459      1.00000
    215      -8.3805      1.00000
    216      -8.3205      1.00000
    217      -8.2735      1.00000
    218      -8.1273      1.00000
    219      -8.0511      1.00000
    220      -8.0135      1.00000
    221      -8.0107      1.00000
    222      -7.9553      1.00000
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    411       6.0114      0.00000
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    520       9.6798      0.00000
 Fermi energy:         1.8982517903

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9786      1.00000
      2    -140.9676      1.00000
      3    -140.2006      1.00000
      4    -138.7506      1.00000
      5    -138.6800      1.00000
      6    -137.8877      1.00000
      7    -136.6726      1.00000
      8    -136.2073      1.00000
      9    -113.6923      1.00000
     10    -107.2500      1.00000
     11    -107.0258      1.00000
     12    -106.7574      1.00000
     13    -106.5063      1.00000
     14    -106.4684      1.00000
     15    -106.2968      1.00000
     16    -106.2447      1.00000
     17    -106.1236      1.00000
     18    -105.9694      1.00000
     19    -105.9362      1.00000
     20    -105.5751      1.00000
     21    -104.9950      1.00000
     22    -104.8307      1.00000
     23    -104.7138      1.00000
     24     -95.2178      1.00000
     25     -95.2060      1.00000
     26     -95.2013      1.00000
     27     -95.1910      1.00000
     28     -95.1776      1.00000
     29     -95.1630      1.00000
     30     -94.4386      1.00000
     31     -94.4220      1.00000
     32     -94.3934      1.00000
     33     -93.0240      1.00000
     34     -92.9628      1.00000
     35     -92.9602      1.00000
     36     -92.9066      1.00000
     37     -92.8785      1.00000
     38     -92.8500      1.00000
     39     -92.1829      1.00000
     40     -92.0686      1.00000
     41     -92.0628      1.00000
     42     -90.8972      1.00000
     43     -90.8879      1.00000
     44     -90.8776      1.00000
     45     -90.4272      1.00000
     46     -90.4224      1.00000
     47     -90.4121      1.00000
     48     -69.6288      1.00000
     49     -69.6153      1.00000
     50     -69.5316      1.00000
     51     -67.0086      1.00000
     52     -66.9731      1.00000
     53     -66.9550      1.00000
     54     -66.7859      1.00000
     55     -66.7415      1.00000
     56     -66.7361      1.00000
     57     -66.5128      1.00000
     58     -66.4826      1.00000
     59     -66.4637      1.00000
     60     -66.2589      1.00000
     61     -66.2401      1.00000
     62     -66.2365      1.00000
     63     -66.2079      1.00000
     64     -66.1971      1.00000
     65     -66.1531      1.00000
     66     -66.0585      1.00000
     67     -66.0535      1.00000
     68     -66.0178      1.00000
     69     -65.9764      1.00000
     70     -65.9643      1.00000
     71     -65.9257      1.00000
     72     -65.8684      1.00000
     73     -65.8589      1.00000
     74     -65.8288      1.00000
     75     -65.7331      1.00000
     76     -65.7067      1.00000
     77     -65.6775      1.00000
     78     -65.6667      1.00000
     79     -65.6516      1.00000
     80     -65.6495      1.00000
     81     -65.3556      1.00000
     82     -65.3149      1.00000
     83     -65.2368      1.00000
     84     -64.7681      1.00000
     85     -64.7330      1.00000
     86     -64.6675      1.00000
     87     -64.5982      1.00000
     88     -64.5579      1.00000
     89     -64.5205      1.00000
     90     -64.4887      1.00000
     91     -64.4449      1.00000
     92     -64.3908      1.00000
     93     -26.1393      1.00000
     94     -26.0520      1.00000
     95     -25.7047      1.00000
     96     -25.2119      1.00000
     97     -25.0657      1.00000
     98     -24.9923      1.00000
     99     -24.8998      1.00000
    100     -24.8620      1.00000
    101     -24.7369      1.00000
    102     -24.5531      1.00000
    103     -24.2620      1.00000
    104     -24.2070      1.00000
    105     -23.8854      1.00000
    106     -23.8618      1.00000
    107     -23.7957      1.00000
    108     -23.7677      1.00000
    109     -23.6789      1.00000
    110     -23.4035      1.00000
    111     -23.3369      1.00000
    112     -23.2853      1.00000
    113     -23.1973      1.00000
    114     -23.1423      1.00000
    115     -23.1409      1.00000
    116     -23.1043      1.00000
    117     -23.0095      1.00000
    118     -22.9476      1.00000
    119     -22.8703      1.00000
    120     -22.8263      1.00000
    121     -22.7987      1.00000
    122     -22.5880      1.00000
    123     -22.5430      1.00000
    124     -22.4102      1.00000
    125     -22.3497      1.00000
    126     -22.2643      1.00000
    127     -22.2369      1.00000
    128     -22.1987      1.00000
    129     -22.1764      1.00000
    130     -22.1055      1.00000
    131     -22.0753      1.00000
    132     -22.0276      1.00000
    133     -21.9707      1.00000
    134     -21.9356      1.00000
    135     -21.9177      1.00000
    136     -21.8379      1.00000
    137     -21.8045      1.00000
    138     -21.7569      1.00000
    139     -21.7390      1.00000
    140     -21.5528      1.00000
    141     -21.5249      1.00000
    142     -21.4780      1.00000
    143     -21.4678      1.00000
    144     -21.3846      1.00000
    145     -21.2803      1.00000
    146     -21.2673      1.00000
    147     -21.0140      1.00000
    148     -20.9146      1.00000
    149     -20.8634      1.00000
    150     -20.7635      1.00000
    151     -20.6580      1.00000
    152     -20.5962      1.00000
    153     -20.4291      1.00000
    154     -20.3419      1.00000
    155     -20.2956      1.00000
    156     -19.9265      1.00000
    157     -19.8326      1.00000
    158     -19.6005      1.00000
    159     -19.2178      1.00000
    160     -19.0520      1.00000
    161     -18.9167      1.00000
    162     -18.7638      1.00000
    163     -18.6313      1.00000
    164     -18.4787      1.00000
    165     -14.6641      1.00000
    166     -14.5509      1.00000
    167     -13.7646      1.00000
    168     -13.4796      1.00000
    169     -13.3823      1.00000
    170     -12.7545      1.00000
    171     -12.5407      1.00000
    172     -12.4367      1.00000
    173     -12.3943      1.00000
    174     -12.1421      1.00000
    175     -11.7980      1.00000
    176     -11.7153      1.00000
    177     -11.6002      1.00000
    178     -11.3591      1.00000
    179     -11.3122      1.00000
    180     -11.2123      1.00000
    181     -11.1679      1.00000
    182     -11.0214      1.00000
    183     -10.7577      1.00000
    184     -10.7113      1.00000
    185     -10.5623      1.00000
    186     -10.4967      1.00000
    187     -10.3341      1.00000
    188     -10.2458      1.00000
    189     -10.1087      1.00000
    190     -10.0661      1.00000
    191      -9.9252      1.00000
    192      -9.8865      1.00000
    193      -9.8184      1.00000
    194      -9.7786      1.00000
    195      -9.7416      1.00000
    196      -9.6797      1.00000
    197      -9.6026      1.00000
    198      -9.4903      1.00000
    199      -9.3852      1.00000
    200      -9.3276      1.00000
    201      -9.2199      1.00000
    202      -9.1230      1.00000
    203      -9.0365      1.00000
    204      -8.9285      1.00000
    205      -8.9087      1.00000
    206      -8.8360      1.00000
    207      -8.8302      1.00000
    208      -8.7499      1.00000
    209      -8.7014      1.00000
    210      -8.6440      1.00000
    211      -8.5606      1.00000
    212      -8.5417      1.00000
    213      -8.4780      1.00000
    214      -8.4413      1.00000
    215      -8.3771      1.00000
    216      -8.3185      1.00000
    217      -8.2716      1.00000
    218      -8.1148      1.00000
    219      -8.0501      1.00000
    220      -8.0120      1.00000
    221      -8.0099      1.00000
    222      -7.9523      1.00000
    223      -7.8207      1.00000
    224      -7.7564      1.00000
    225      -7.6811      1.00000
    226      -7.6565      1.00000
    227      -7.5984      1.00000
    228      -7.5081      1.00000
    229      -7.4423      1.00000
    230      -7.4048      1.00000
    231      -7.3656      1.00000
    232      -7.3214      1.00000
    233      -7.3082      1.00000
    234      -7.1831      1.00000
    235      -7.1739      1.00000
    236      -7.1543      1.00000
    237      -7.0912      1.00000
    238      -7.0201      1.00000
    239      -6.9579      1.00000
    240      -6.8976      1.00000
    241      -6.8298      1.00000
    242      -6.7578      1.00000
    243      -6.7396      1.00000
    244      -6.7130      1.00000
    245      -6.6778      1.00000
    246      -6.6599      1.00000
    247      -6.6127      1.00000
    248      -6.5772      1.00000
    249      -6.5289      1.00000
    250      -6.4587      1.00000
    251      -6.4197      1.00000
    252      -6.3564      1.00000
    253      -6.2998      1.00000
    254      -6.2601      1.00000
    255      -6.2446      1.00000
    256      -6.2075      1.00000
    257      -6.1717      1.00000
    258      -6.1574      1.00000
    259      -6.1139      1.00000
    260      -6.0638      1.00000
    261      -6.0557      1.00000
    262      -6.0188      1.00000
    263      -6.0085      1.00000
    264      -5.9651      1.00000
    265      -5.9603      1.00000
    266      -5.9199      1.00000
    267      -5.8731      1.00000
    268      -5.8659      1.00000
    269      -5.8218      1.00000
    270      -5.8049      1.00000
    271      -5.7616      1.00000
    272      -5.7246      1.00000
    273      -5.7013      1.00000
    274      -5.6788      1.00000
    275      -5.6666      1.00000
    276      -5.5992      1.00000
    277      -5.5738      1.00000
    278      -5.5551      1.00000
    279      -5.5099      1.00000
    280      -5.5062      1.00000
    281      -5.4872      1.00000
    282      -5.4282      1.00000
    283      -5.4187      1.00000
    284      -5.3762      1.00000
    285      -5.3453      1.00000
    286      -5.3074      1.00000
    287      -5.2849      1.00000
    288      -5.2601      1.00000
    289      -5.2328      1.00000
    290      -5.2285      1.00000
    291      -5.1986      1.00000
    292      -5.1924      1.00000
    293      -5.1637      1.00000
    294      -5.1477      1.00000
    295      -5.1179      1.00000
    296      -5.0985      1.00000
    297      -5.0482      1.00000
    298      -5.0200      1.00000
    299      -4.9918      1.00000
    300      -4.9840      1.00000
    301      -4.9734      1.00000
    302      -4.9499      1.00000
    303      -4.9221      1.00000
    304      -4.8829      1.00000
    305      -4.8779      1.00000
    306      -4.8438      1.00000
    307      -4.8148      1.00000
    308      -4.7618      1.00000
    309      -4.6995      1.00000
    310      -4.6802      1.00000
    311      -4.6486      1.00000
    312      -4.6095      1.00000
    313      -4.5911      1.00000
    314      -4.5701      1.00000
    315      -4.5386      1.00000
    316      -4.5177      1.00000
    317      -4.4785      1.00000
    318      -4.4726      1.00000
    319      -4.4424      1.00000
    320      -4.4080      1.00000
    321      -4.3700      1.00000
    322      -4.3499      1.00000
    323      -4.2864      1.00000
    324      -4.2736      1.00000
    325      -4.2307      1.00000
    326      -4.2100      1.00000
    327      -4.1784      1.00000
    328      -4.1610      1.00000
    329      -4.1446      1.00000
    330      -4.1113      1.00000
    331      -4.0412      1.00000
    332      -4.0145      1.00000
    333      -3.9615      1.00000
    334      -3.9269      1.00000
    335      -3.9149      1.00000
    336      -3.8399      1.00000
    337      -3.8294      1.00000
    338      -3.8268      1.00000
    339      -3.8021      1.00000
    340      -3.7732      1.00000
    341      -3.7614      1.00000
    342      -3.7395      1.00000
    343      -3.7126      1.00000
    344      -3.6601      1.00000
    345      -3.6071      1.00000
    346      -3.5779      1.00000
    347      -3.5565      1.00000
    348      -3.5377      1.00000
    349      -3.4780      1.00000
    350      -3.3519      1.00000
    351      -3.3385      1.00000
    352      -3.3080      1.00000
    353      -3.2917      1.00000
    354      -3.2597      1.00000
    355      -3.2369      1.00000
    356      -3.2233      1.00000
    357      -3.1828      1.00000
    358      -3.1316      1.00000
    359      -3.0852      1.00000
    360      -3.0525      1.00000
    361      -2.9400      1.00000
    362      -2.9110      1.00000
    363      -2.8644      1.00000
    364      -2.8414      1.00000
    365      -2.7638      1.00000
    366      -2.7582      1.00000
    367      -2.6879      1.00000
    368      -2.6702      1.00000
    369      -2.5571      1.00000
    370      -2.5137      1.00000
    371      -2.4650      1.00000
    372      -2.3149      1.00000
    373      -2.2882      1.00000
    374      -2.1547      1.00000
    375      -1.8115      1.00000
    376      -1.6923      1.00000
    377      -1.6536      1.00000
    378      -1.4451      1.00000
    379      -1.2780      1.00000
    380      -1.1334      1.00000
    381      -0.1699      1.00000
    382      -0.1679      1.00000
    383      -0.1189      1.00000
    384      -0.0242      1.00000
    385       0.1252      1.00000
    386       2.5025      0.00000
    387       3.3933      0.00000
    388       4.0452      0.00000
    389       4.4699      0.00000
    390       4.5358      0.00000
    391       4.5836      0.00000
    392       4.7048      0.00000
    393       4.7654      0.00000
    394       5.0369      0.00000
    395       5.1022      0.00000
    396       5.1902      0.00000
    397       5.2283      0.00000
    398       5.3551      0.00000
    399       5.3918      0.00000
    400       5.4623      0.00000
    401       5.5361      0.00000
    402       5.5420      0.00000
    403       5.6359      0.00000
    404       5.6854      0.00000
    405       5.7489      0.00000
    406       5.7769      0.00000
    407       5.7973      0.00000
    408       5.8604      0.00000
    409       5.9579      0.00000
    410       5.9802      0.00000
    411       6.0377      0.00000
    412       6.0580      0.00000
    413       6.1317      0.00000
    414       6.1790      0.00000
    415       6.3013      0.00000
    416       6.3085      0.00000
    417       6.3390      0.00000
    418       6.3641      0.00000
    419       6.3994      0.00000
    420       6.4279      0.00000
    421       6.4568      0.00000
    422       6.5097      0.00000
    423       6.5891      0.00000
    424       6.6204      0.00000
    425       6.6515      0.00000
    426       6.6578      0.00000
    427       6.7814      0.00000
    428       6.8160      0.00000
    429       6.8278      0.00000
    430       6.8528      0.00000
    431       6.8826      0.00000
    432       6.9386      0.00000
    433       7.0089      0.00000
    434       7.0253      0.00000
    435       7.0632      0.00000
    436       7.1126      0.00000
    437       7.1431      0.00000
    438       7.1535      0.00000
    439       7.1877      0.00000
    440       7.2371      0.00000
    441       7.2679      0.00000
    442       7.2959      0.00000
    443       7.3048      0.00000
    444       7.3142      0.00000
    445       7.3727      0.00000
    446       7.4233      0.00000
    447       7.4282      0.00000
    448       7.4786      0.00000
    449       7.4996      0.00000
    450       7.5292      0.00000
    451       7.5408      0.00000
    452       7.5438      0.00000
    453       7.6099      0.00000
    454       7.6353      0.00000
    455       7.6529      0.00000
    456       7.6717      0.00000
    457       7.7063      0.00000
    458       7.7452      0.00000
    459       7.7504      0.00000
    460       7.7905      0.00000
    461       7.8103      0.00000
    462       7.8608      0.00000
    463       7.8962      0.00000
    464       7.9120      0.00000
    465       7.9316      0.00000
    466       7.9597      0.00000
    467       7.9868      0.00000
    468       8.0305      0.00000
    469       8.0357      0.00000
    470       8.0764      0.00000
    471       8.1138      0.00000
    472       8.1324      0.00000
    473       8.1598      0.00000
    474       8.1756      0.00000
    475       8.2051      0.00000
    476       8.2247      0.00000
    477       8.2764      0.00000
    478       8.3009      0.00000
    479       8.3236      0.00000
    480       8.3553      0.00000
    481       8.3931      0.00000
    482       8.4244      0.00000
    483       8.4447      0.00000
    484       8.4706      0.00000
    485       8.5012      0.00000
    486       8.5348      0.00000
    487       8.5582      0.00000
    488       8.5858      0.00000
    489       8.5973      0.00000
    490       8.6276      0.00000
    491       8.6753      0.00000
    492       8.7235      0.00000
    493       8.7767      0.00000
    494       8.7938      0.00000
    495       8.8226      0.00000
    496       8.8551      0.00000
    497       8.8802      0.00000
    498       8.9009      0.00000
    499       8.9616      0.00000
    500       9.0098      0.00000
    501       9.0225      0.00000
    502       9.0804      0.00000
    503       9.1272      0.00000
    504       9.1455      0.00000
    505       9.1598      0.00000
    506       9.2000      0.00000
    507       9.2248      0.00000
    508       9.2389      0.00000
    509       9.2557      0.00000
    510       9.3256      0.00000
    511       9.3816      0.00000
    512       9.3856      0.00000
    513       9.4510      0.00000
    514       9.4702      0.00000
    515       9.4822      0.00000
    516       9.5213      0.00000
    517       9.5593      0.00000
    518       9.6029      0.00000
    519       9.6410      0.00000
    520       9.6954      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
-79.972  16.005 -16.272  -0.031   0.061   0.039  -0.027   0.056
 16.005   3.731  -6.570   0.003  -0.011   0.000   0.002  -0.011
-16.272  -6.570  15.448  -0.003   0.014   0.004  -0.001  -0.001
 -0.031   0.003  -0.003 -73.058  -0.013  -0.026 -63.701  -0.011
  0.061  -0.011   0.014  -0.013 -73.103  -0.016  -0.011 -63.737
  0.039   0.000   0.004  -0.026  -0.016 -73.050  -0.024  -0.016
 -0.027   0.002  -0.001 -63.701  -0.011  -0.024 -55.596  -0.008
  0.056  -0.011  -0.001  -0.011 -63.737  -0.016  -0.008 -55.625
  0.033   0.002   0.007  -0.024  -0.016 -63.692  -0.022  -0.015
 -0.011   0.006  -0.005   8.711  -0.010   0.002   5.121  -0.010
  0.056   0.004  -0.052  -0.010   8.672   0.011  -0.010   5.092
 -0.008  -0.020   0.048   0.002   0.011   8.704   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.031   0.022  -0.001
 -0.013   0.005  -0.007   0.057  -0.026  -0.001   0.048  -0.023
 -0.032   0.008  -0.037   0.013   0.069  -0.010   0.013   0.061
 -0.020  -0.006   0.010  -0.001   0.023   0.059  -0.001   0.020
  0.006   0.002   0.005   0.018   0.001   0.018   0.012   0.001
  0.000  -0.006   0.068  -0.002   0.001  -0.002  -0.001   0.001
  0.016  -0.004  -0.005  -0.050   0.019   0.001  -0.046   0.017
  0.017  -0.010   0.054  -0.005  -0.046  -0.004  -0.005  -0.046
  0.001   0.003   0.024   0.001  -0.017  -0.049   0.001  -0.012
  0.005   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.029  -0.015  -0.021  -0.000   0.031  -0.024  -0.001
 -0.016  -0.001  -0.001   0.042  -0.009  -0.000   0.039  -0.007
 -0.012   0.018  -0.012  -0.003   0.025   0.019  -0.004   0.020
  0.014   0.009  -0.010  -0.000   0.005   0.037  -0.001   0.002
 -0.011  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.003
 -0.016  -0.003   0.041   0.003   0.002  -0.010   0.002   0.002
  0.000  -0.000  -0.002  -0.008  -0.008   0.004  -0.007  -0.006
  0.002   0.000  -0.006   0.001  -0.001   0.001   0.003  -0.001
  0.005   0.001  -0.014  -0.002  -0.004   0.007  -0.001  -0.001
 -0.005  -0.001   0.016   0.001  -0.005   0.000   0.000  -0.004
  0.001   0.000  -0.002   0.002   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.003   0.001
  0.023   0.023   0.001   0.003  -0.005   0.015   0.000  -0.005
  0.002   0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.004   0.008   0.005  -0.003   0.007
 -0.007  -0.008  -0.002   0.000   0.020  -0.016   0.001   0.019
  0.005   0.007  -0.003   0.005   0.009  -0.008   0.003   0.009
 -0.003  -0.002   0.004  -0.009  -0.005   0.012  -0.008  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.941  15.989 -16.286  -0.039   0.070   0.048  -0.035   0.059
 15.989   3.750  -6.506   0.007  -0.016  -0.005   0.007  -0.013
-16.286  -6.506  15.809  -0.019   0.001   0.039  -0.011   0.005
 -0.039   0.007  -0.019 -73.064  -0.006  -0.015 -63.707  -0.005
  0.070  -0.016   0.001  -0.006 -73.015  -0.013  -0.005 -63.674
  0.048  -0.005   0.039  -0.015  -0.013 -73.063  -0.020  -0.012
 -0.035   0.007  -0.011 -63.707  -0.005  -0.020 -55.599  -0.005
  0.059  -0.013   0.005  -0.005 -63.674  -0.012  -0.005 -55.577
  0.044  -0.005   0.019  -0.020  -0.012 -63.702  -0.023  -0.011
 -0.032  -0.001   0.020   8.652  -0.001   0.061   5.074  -0.001
  0.051   0.002   0.025  -0.001   8.749   0.002  -0.001   5.175
  0.031  -0.008  -0.046   0.061   0.002   8.614   0.070   0.004
 -0.021  -0.034   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.000   0.002   0.059  -0.024   0.001   0.052  -0.020
  0.027  -0.034   0.040   0.020   0.086  -0.023   0.017   0.077
 -0.015  -0.002  -0.001   0.001   0.013   0.062   0.001   0.009
  0.002   0.010  -0.011   0.007   0.001   0.021   0.003   0.001
 -0.041   0.015   0.088  -0.021  -0.001   0.029  -0.020  -0.001
  0.005  -0.000  -0.003  -0.051   0.020  -0.001  -0.043   0.018
 -0.071   0.018   0.068  -0.017  -0.063   0.017  -0.015  -0.055
  0.006  -0.001   0.015  -0.001  -0.010  -0.051  -0.001  -0.012
  0.015  -0.005  -0.027  -0.020  -0.000  -0.019  -0.017  -0.000
  0.095   0.048  -0.026   0.034   0.002  -0.019   0.029   0.002
 -0.003  -0.000  -0.001   0.023  -0.019   0.002   0.020  -0.017
  0.106   0.035  -0.011   0.018   0.022  -0.026   0.017   0.014
  0.004   0.009  -0.003   0.002   0.026   0.021   0.002   0.024
 -0.031  -0.015   0.006   0.032  -0.001   0.037   0.034  -0.001
 -0.012  -0.001   0.028   0.014   0.000  -0.032   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015  -0.001  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.001  -0.013   0.002   0.001  -0.008
 -0.002  -0.000   0.002   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.004   0.001   0.003
 -0.003  -0.000   0.006   0.025  -0.001   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.002   0.056  -0.029   0.001
  0.000   0.002  -0.000   0.005   0.016   0.006   0.006   0.022
 -0.001   0.003  -0.002   0.022   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.004  -0.003  -0.005  -0.004   0.005
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.002  -0.001  -0.002  -0.003   0.011  -0.002  -0.005
  0.006   0.003   0.002  -0.041   0.002   0.002  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.053  -0.000   0.055  -0.236   0.063  -0.059   0.253  -0.068   0.001  -0.007   0.003   0.202  -0.003   0.129   0.051
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.055   0.001   2.472   0.049  -0.349  -0.525  -0.052   0.372   0.014   0.001  -0.009   0.102  -0.065   0.023  -0.008
  0.001  -0.236   0.001   0.049   2.206  -0.194  -0.053  -0.238   0.208   0.002   0.008  -0.006   0.004  -0.015   0.064   0.025
  0.001   0.063  -0.003  -0.349  -0.194   2.803   0.372   0.208  -0.880  -0.009  -0.006   0.024  -0.181  -0.006  -0.073  -0.031
  0.001  -0.059  -0.001  -0.525  -0.053   0.372   0.586   0.056  -0.397  -0.015  -0.002   0.010  -0.111   0.070  -0.025   0.008
 -0.001   0.253  -0.001  -0.052  -0.238   0.208   0.056   0.277  -0.224  -0.002  -0.008   0.006  -0.005   0.016  -0.071  -0.027
 -0.001  -0.068   0.002   0.372   0.208  -0.880  -0.397  -0.224   0.967   0.010   0.006  -0.025   0.198   0.006   0.080   0.033
  0.000   0.001   0.000   0.014   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.001   0.008  -0.006  -0.002  -0.008   0.006   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.006  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.202  -0.000   0.102   0.004  -0.181  -0.111  -0.005   0.198   0.003   0.000  -0.006   1.946   0.007  -0.032  -0.012
 -0.000  -0.003   0.000  -0.065  -0.015  -0.006   0.070   0.016   0.006  -0.001  -0.000  -0.000   0.007   1.999   0.002  -0.002
  0.000   0.129  -0.000   0.023   0.064  -0.073  -0.025  -0.071   0.080   0.001   0.003  -0.002  -0.032   0.002   1.972  -0.008
  0.000   0.051  -0.000  -0.008   0.025  -0.031   0.008  -0.027   0.033  -0.000  -0.000  -0.000  -0.012  -0.002  -0.008   1.998
 -0.000  -0.058   0.000  -0.163   0.004   0.017   0.177  -0.005  -0.018  -0.006   0.000  -0.000   0.021  -0.003   0.010   0.004
  0.001  -0.021  -0.000  -0.034  -0.007   0.055   0.037   0.008  -0.059  -0.001  -0.000   0.001  -0.001  -0.001   0.000   0.002
 -0.000   0.005  -0.000   0.009   0.003  -0.002  -0.010  -0.003   0.002   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.013  -0.000  -0.017  -0.010   0.038   0.019   0.011  -0.041  -0.000  -0.000   0.001   0.000  -0.001  -0.008   0.002
  0.000  -0.011  -0.000  -0.002  -0.006   0.006   0.002   0.007  -0.006  -0.000  -0.000   0.000   0.002   0.003   0.002  -0.009
 -0.000   0.009   0.000   0.025   0.001  -0.024  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.000
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.008  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.001   0.005   0.003   0.001  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.015  -0.009   0.033   0.014   0.009  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.004   0.008  -0.007  -0.003  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.002   0.000   0.002   0.010  -0.006  -0.002  -0.008   0.005   0.000   0.000  -0.000  -0.001  -0.001  -0.005  -0.000
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.003  -0.003   0.003   0.004   0.002  -0.002  -0.000  -0.000   0.000   0.000   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.005   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.000
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   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   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.581  -0.001  -0.111  -0.296   0.380   0.121   0.321  -0.414  -0.003  -0.009   0.012  -0.134  -0.014  -0.147   0.017
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.111   0.000   0.046   0.048  -0.076  -0.053  -0.051   0.087   0.001   0.002  -0.002   0.074  -0.041   0.029  -0.003
  0.000  -0.296   0.001   0.048   0.141  -0.165  -0.051  -0.150   0.179   0.002   0.005  -0.005   0.030  -0.008  -0.000   0.037
  0.000   0.380  -0.001  -0.076  -0.165   0.238   0.087   0.179  -0.265  -0.002  -0.005   0.007  -0.088  -0.009  -0.094  -0.027
  0.000   0.121  -0.000  -0.053  -0.051   0.087   0.061   0.055  -0.099  -0.002  -0.002   0.003  -0.080   0.044  -0.032   0.004
 -0.000   0.321  -0.001  -0.051  -0.150   0.179   0.055   0.158  -0.194  -0.002  -0.004   0.006  -0.032   0.009   0.000  -0.040
 -0.000  -0.414   0.001   0.087   0.179  -0.265  -0.099  -0.194   0.293   0.003   0.006  -0.009   0.096   0.009   0.102   0.030
 -0.000  -0.003   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.004   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.134   0.001   0.074   0.030  -0.088  -0.080  -0.032   0.096   0.003   0.001  -0.003   0.018   0.007   0.025  -0.003
 -0.000  -0.014   0.000  -0.041  -0.008  -0.009   0.044   0.009   0.009  -0.002  -0.000  -0.000   0.007  -0.007   0.002   0.001
 -0.001  -0.147   0.001   0.029  -0.000  -0.094  -0.032   0.000   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.017  -0.000  -0.003   0.037  -0.027   0.004  -0.040   0.030  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.037  -0.000  -0.014  -0.005   0.053   0.015   0.005  -0.058  -0.000  -0.000   0.002  -0.003  -0.003  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.006  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.018  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.001   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.005   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.000  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.003   0.000   0.001  -0.002  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.000  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.001   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2652: real time      0.2658
    STRESS:  cpu time      2.8531: real time      2.8599
    FORCOR:  cpu time      0.4233: real time      0.4243
    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   991.42441   991.42441   991.42441
  Ewald    3135.81146  -418.13495 -6132.37432  -394.01770   -17.38909 -1802.05514
  Hartree 25727.96104 22741.35073 17711.49947  -385.93118   -13.53480 -1739.45417
  E(xc)   -4579.85214 -4579.85206 -4578.68672    -0.04855     0.18803    -0.29370
  Local  -44239.80944-37708.94043-26968.33894   776.84738    29.77939  3543.15156
  n-local   442.28535   427.92188   417.22242     1.30822    -1.40513     1.98037
  augment  3755.63252  3756.66418  3760.32416     1.02946     0.03498    -0.87542
  Kinetic 14765.01306 14789.01102 14798.58762     0.09774     2.77100    -3.06449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.53374    -0.55524    -0.34191    -0.71462     0.44437    -0.61099
  in kB      -1.06431    -0.38530    -0.23726    -0.49590     0.30837    -0.42399
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2308.84
      direct lattice vectors                 reciprocal lattice vectors
    13.899759910  0.139536753  0.034558089     0.071523604  0.041809289  0.000148686
    -6.825656360 11.677086432 -0.101763056    -0.000856424  0.085143115  0.000679674
     0.036380571 -0.112532901 14.142898422    -0.000180930  0.000510473  0.070711392

  length of vectors
    13.900503240 13.526059589 14.143392909     0.082847237  0.085150135  0.070713466


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.258E+03 -.149E+03 0.487E+03   -.262E+03 0.147E+03 -.477E+03   0.390E+01 0.187E+01 -.995E+01
   0.198E+03 -.659E+02 0.328E+03   -.197E+03 0.702E+02 -.321E+03   -.124E+01 -.434E+01 -.708E+01
   -.618E+02 -.265E+03 -.210E+03   0.647E+02 0.275E+03 0.218E+03   -.291E+01 -.928E+01 -.733E+01
   -.161E+03 -.189E+03 0.158E+03   0.160E+03 0.192E+03 -.157E+03   0.556E+00 -.247E+01 -.136E+01
   0.256E+03 0.189E+03 -.294E+03   -.254E+03 -.192E+03 0.292E+03   -.186E+01 0.247E+01 0.194E+01
   -.296E+02 -.296E+03 -.221E+03   0.275E+02 0.296E+03 0.221E+03   0.213E+01 0.257E+00 -.189E+00
   0.348E+03 0.408E+02 -.194E+03   -.340E+03 -.499E+02 0.192E+03   -.899E+01 0.916E+01 0.232E+01
   -.129E+03 0.591E+03 0.260E+03   0.119E+03 -.588E+03 -.251E+03   0.923E+01 -.352E+01 -.826E+01
   -.344E+02 0.333E+03 0.287E+03   0.350E+02 -.332E+03 -.286E+03   -.651E+00 -.688E+00 -.189E+01
   -.202E+03 -.165E+03 0.182E+03   0.202E+03 0.158E+03 -.183E+03   0.387E+00 0.743E+01 0.123E+01
   0.166E+02 0.264E+03 0.313E+03   -.717E+01 -.268E+03 -.308E+03   -.942E+01 0.418E+01 -.506E+01
   -.267E+03 -.134E+00 -.282E+03   0.266E+03 -.322E+01 0.274E+03   0.488E+00 0.338E+01 0.737E+01
   0.296E+02 -.252E+03 -.147E+03   -.343E+02 0.249E+03 0.151E+03   0.472E+01 0.355E+01 -.381E+01
   -.658E+02 0.228E+03 0.199E+03   0.606E+02 -.226E+03 -.198E+03   0.516E+01 -.119E+01 -.674E+00
   -.497E+03 -.241E+03 0.126E+03   0.498E+03 0.238E+03 -.130E+03   -.137E+01 0.312E+01 0.372E+01
   0.128E+03 0.457E+03 0.231E+03   -.127E+03 -.463E+03 -.231E+03   -.153E+01 0.604E+01 0.204E+00
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.168E+01 0.108E+01 -.470E+01
   -.315E+03 0.182E+03 -.309E+03   0.315E+03 -.183E+03 0.304E+03   0.173E+00 0.100E+01 0.542E+01
   0.274E+03 -.714E+02 0.220E+03   -.275E+03 0.748E+02 -.210E+03   0.903E+00 -.339E+01 -.106E+02
   0.358E+03 -.247E+03 0.729E+02   -.359E+03 0.253E+03 -.791E+02   0.658E+00 -.665E+01 0.614E+01
   -.294E+02 -.297E+03 -.159E+03   0.178E+02 0.297E+03 0.161E+03   0.116E+02 0.148E+00 -.279E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.232E+01 -.787E+01 -.385E+01
   -.587E+01 -.325E+03 -.360E+03   0.102E+02 0.324E+03 0.356E+03   -.433E+01 0.826E+00 0.404E+01
   0.103E+03 0.364E+02 -.504E+02   -.104E+03 -.309E+02 0.499E+02   0.718E+00 -.581E+01 0.544E+00
   0.104E+03 0.905E+02 -.147E+03   -.102E+03 -.953E+02 0.144E+03   -.236E+01 0.476E+01 0.278E+01
   -.510E+02 -.150E+03 -.132E+03   0.552E+02 0.151E+03 0.128E+03   -.412E+01 -.139E+01 0.427E+01
   0.834E+02 -.958E+02 0.102E+03   -.837E+02 0.959E+02 -.992E+02   0.260E+00 -.134E+00 -.303E+01
   0.189E+03 -.817E+02 0.795E+02   -.190E+03 0.823E+02 -.854E+02   0.104E+01 -.492E+00 0.606E+01
   -.726E+02 0.766E+02 -.862E+02   0.743E+02 -.748E+02 0.918E+02   -.185E+01 -.193E+01 -.579E+01
   -.130E+03 0.914E+02 -.144E+03   0.129E+03 -.909E+02 0.142E+03   0.207E+00 -.601E+00 0.134E+01
   -.540E+02 0.103E+03 -.113E+03   0.541E+02 -.104E+03 0.111E+03   -.930E-01 0.100E+01 0.167E+01
   0.719E+02 0.135E+03 0.559E+02   -.757E+02 -.136E+03 -.534E+02   0.384E+01 0.630E+00 -.246E+01
   -.932E+02 -.491E+02 0.843E+02   0.899E+02 0.534E+02 -.825E+02   0.339E+01 -.444E+01 -.197E+01
   -.125E+03 -.441E+02 0.103E+03   0.130E+03 0.417E+02 -.102E+03   -.565E+01 0.263E+01 -.112E+01
   -.171E+03 -.162E+03 0.471E+02   0.173E+03 0.165E+03 -.480E+02   -.178E+01 -.257E+01 0.915E+00
   0.624E+02 -.685E+02 0.129E+03   -.619E+02 0.628E+02 -.134E+03   -.560E+00 0.603E+01 0.506E+01
   0.855E+02 0.710E+02 -.433E+02   -.837E+02 -.722E+02 0.472E+02   -.185E+01 0.117E+01 -.405E+01
   -.105E+03 0.216E+03 -.165E+03   0.139E+03 -.217E+03 0.171E+03   -.336E+02 0.111E+01 -.596E+01
   -.202E+03 0.220E+03 -.945E+02   0.219E+03 -.237E+03 0.915E+02   -.167E+02 0.169E+02 0.293E+01
   0.645E+02 -.136E+03 -.254E+03   -.459E+02 0.146E+03 0.277E+03   -.188E+02 -.102E+02 -.234E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.339E+03   -.214E+02 0.527E+01 0.227E+02
   0.223E+03 0.612E+02 0.296E+03   -.227E+03 -.489E+02 -.323E+03   0.446E+01 -.123E+02 0.275E+02
   0.277E+02 -.889E+02 -.363E+03   -.372E+01 0.101E+03 0.384E+03   -.241E+02 -.119E+02 -.212E+02
   -.105E+03 -.114E+03 0.274E+03   0.136E+03 0.955E+02 -.281E+03   -.302E+02 0.183E+02 0.787E+01
   -.895E+02 -.246E+03 -.234E+03   0.102E+03 0.263E+03 0.241E+03   -.121E+02 -.171E+02 -.628E+01
   0.180E+03 -.217E+03 0.142E+03   -.197E+03 0.233E+03 -.140E+03   0.175E+02 -.168E+02 -.194E+01
   -.154E+03 0.238E+01 0.194E+03   0.151E+03 0.100E+02 -.197E+03   0.272E+01 -.124E+02 0.314E+01
   -.163E+03 -.891E+02 -.318E+03   0.167E+03 0.762E+02 0.337E+03   -.399E+01 0.129E+02 -.190E+02
   0.115E+03 -.344E+02 0.345E+03   -.993E+02 0.179E+02 -.370E+03   -.155E+02 0.165E+02 0.246E+02
   0.808E+02 0.111E+03 -.296E+03   -.102E+03 -.955E+02 0.319E+03   0.216E+02 -.154E+02 -.235E+02
   -.254E+02 0.140E+03 0.262E+03   -.923E+00 -.153E+03 -.279E+03   0.265E+02 0.127E+02 0.174E+02
   0.480E+02 0.133E+03 -.397E+03   -.687E+02 -.126E+03 0.422E+03   0.209E+02 -.753E+01 -.248E+02
   -.193E+03 0.141E+03 0.282E+03   0.189E+03 -.155E+03 -.300E+03   0.460E+01 0.142E+02 0.180E+02
   0.119E+03 0.149E+03 -.308E+03   -.140E+03 -.139E+03 0.328E+03   0.207E+02 -.100E+02 -.195E+02
   -.654E+02 -.817E+02 0.327E+03   0.479E+02 0.719E+02 -.352E+03   0.176E+02 0.980E+01 0.248E+02
   -.798E+02 -.260E+03 -.228E+02   0.705E+02 0.271E+03 0.275E+02   0.934E+01 -.106E+02 -.467E+01
   -.686E+02 -.202E+03 -.111E+03   0.658E+02 0.208E+03 0.121E+03   0.282E+01 -.623E+01 -.970E+01
   0.365E+03 -.495E+02 0.235E+03   -.393E+03 0.359E+02 -.245E+03   0.281E+02 0.136E+02 0.978E+01
   -.144E+03 0.370E+03 -.299E+02   0.170E+03 -.387E+03 0.422E+02   -.255E+02 0.171E+02 -.124E+02
   -.364E+03 -.277E+03 -.434E+02   0.376E+03 0.302E+03 0.579E+02   -.118E+02 -.257E+02 -.146E+02
   0.360E+03 0.394E+02 0.577E+02   -.387E+03 -.625E+02 -.533E+02   0.267E+02 0.232E+02 -.452E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.250E+03 -.175E+03   -.378E+02 0.541E+01 0.510E+01
   0.463E+03 -.473E+02 -.183E+03   -.484E+03 0.460E+02 0.196E+03   0.219E+02 0.135E+01 -.135E+02
   -.990E+01 0.437E+03 -.123E+03   0.289E+02 -.455E+03 0.147E+03   -.191E+02 0.179E+02 -.234E+02
   0.804E+02 -.386E+03 0.223E+02   -.103E+03 0.402E+03 -.389E+02   0.226E+02 -.157E+02 0.167E+02
   -.369E+03 0.839E+02 0.282E+02   0.394E+03 -.710E+02 -.421E+02   -.255E+02 -.130E+02 0.140E+02
   0.245E+03 -.348E+03 -.677E+02   -.280E+03 0.363E+03 0.643E+02   0.346E+02 -.153E+02 0.344E+01
   0.465E+02 -.334E+03 0.133E+03   -.708E+02 0.348E+03 -.156E+03   0.243E+02 -.134E+02 0.234E+02
   -.331E+03 -.151E+03 -.236E+03   0.351E+03 0.184E+03 0.243E+03   -.196E+02 -.328E+02 -.674E+01
   -.372E+03 0.372E+02 -.626E+02   0.399E+03 -.184E+02 0.528E+02   -.275E+02 -.190E+02 0.978E+01
   0.326E+03 0.315E+03 -.141E+03   -.329E+03 -.346E+03 0.140E+03   0.402E+01 0.319E+02 0.120E+01
   0.529E+02 0.211E+03 0.129E+03   -.512E+02 -.216E+03 -.137E+03   -.163E+01 0.573E+01 0.801E+01
   0.255E+02 0.228E+03 0.182E+03   -.471E+02 -.222E+03 -.183E+03   0.216E+02 -.634E+01 0.311E+00
   -.951E+02 -.212E+03 -.387E+03   0.106E+03 0.219E+03 0.406E+03   -.107E+02 -.711E+01 -.199E+02
   -.744E+02 -.308E+03 -.376E+03   0.771E+02 0.322E+03 0.396E+03   -.274E+01 -.137E+02 -.202E+02
   0.175E+03 0.147E+03 -.289E+03   -.202E+03 -.131E+03 0.313E+03   0.271E+02 -.166E+02 -.239E+02
   -.862E+01 0.194E+03 0.300E+03   -.160E+02 -.202E+03 -.324E+03   0.248E+02 0.843E+01 0.243E+02
   -.313E+02 -.224E+03 0.377E+03   0.380E+02 0.222E+03 -.407E+03   -.670E+01 0.104E+01 0.308E+02
   0.371E+02 0.231E+03 -.451E+03   -.415E+02 -.229E+03 0.483E+03   0.435E+01 -.163E+01 -.316E+02
   0.542E+02 0.314E+03 0.404E+03   -.570E+02 -.328E+03 -.421E+03   0.282E+01 0.136E+02 0.176E+02
   0.267E+03 -.417E+01 -.276E+03   -.274E+03 -.199E+02 0.299E+03   0.637E+01 0.243E+02 -.230E+02
   -.132E+03 -.120E+03 0.347E+03   0.151E+03 0.966E+02 -.368E+03   -.191E+02 0.237E+02 0.210E+02
   -.305E+03 -.261E+03 0.354E+03   0.326E+03 0.251E+03 -.381E+03   -.214E+02 0.959E+01 0.274E+02
   0.632E+01 -.184E+03 -.406E+03   0.178E+02 0.187E+03 0.432E+03   -.243E+02 -.381E+01 -.269E+02
   0.107E+03 0.426E+03 0.456E+03   -.117E+03 -.439E+03 -.478E+03   0.103E+02 0.131E+02 0.226E+02
   0.221E+03 -.496E+02 0.276E+03   -.218E+03 0.743E+02 -.290E+03   -.269E+01 -.248E+02 0.143E+02
   -.177E+03 0.470E+02 -.319E+03   0.176E+03 -.694E+02 0.343E+03   0.131E+01 0.225E+02 -.242E+02
   0.360E+03 -.125E+03 0.267E+03   -.359E+03 0.152E+03 -.281E+03   -.549E+00 -.272E+02 0.142E+02
   0.179E+03 0.905E+02 0.355E+03   -.176E+03 -.791E+02 -.373E+03   -.278E+01 -.114E+02 0.184E+02
   -.168E+03 0.161E+02 -.315E+03   0.159E+03 -.402E+02 0.329E+03   0.900E+01 0.241E+02 -.142E+02
   -.275E+03 0.794E+02 -.317E+03   0.274E+03 -.104E+03 0.329E+03   0.870E+00 0.250E+02 -.118E+02
   0.183E+03 -.382E+03 0.159E+02   -.194E+03 0.403E+03 -.121E+02   0.105E+02 -.204E+02 -.383E+01
   0.157E+03 -.448E+03 0.549E+02   -.162E+03 0.471E+03 -.582E+02   0.475E+01 -.225E+02 0.336E+01
   0.757E+02 0.213E+03 -.410E+02   -.736E+02 -.221E+03 0.183E+02   -.209E+01 0.800E+01 0.227E+02
   -.128E+03 0.801E+01 -.196E+03   0.122E+03 -.102E+02 0.192E+03   0.547E+01 0.219E+01 0.403E+01
   0.162E+03 0.254E+03 -.144E+03   -.167E+03 -.252E+03 0.118E+03   0.543E+01 -.187E+01 0.257E+02
   0.340E+03 0.324E+03 0.109E+03   -.358E+03 -.338E+03 -.119E+03   0.182E+02 0.142E+02 0.106E+02
   -.321E+03 -.542E+02 -.288E+02   0.343E+03 0.659E+02 0.639E+01   -.219E+02 -.117E+02 0.225E+02
   -.404E+03 -.735E+02 -.102E+03   0.420E+03 0.856E+02 0.795E+02   -.157E+02 -.122E+02 0.226E+02
   0.113E+03 -.350E+03 -.116E+03   -.119E+03 0.367E+03 0.898E+02   0.564E+01 -.169E+02 0.268E+02
   0.310E+03 0.687E+02 0.497E+02   -.326E+03 -.818E+02 -.243E+02   0.164E+02 0.131E+02 -.255E+02
   -.880E+02 0.232E+03 0.350E+02   0.936E+02 -.238E+03 -.947E+01   -.566E+01 0.585E+01 -.258E+02
   0.383E+03 0.519E+02 0.111E+03   -.398E+03 -.597E+02 -.106E+03   0.149E+02 0.779E+01 -.509E+01
   0.308E+03 -.134E+02 0.634E+02   -.341E+03 0.147E+02 -.671E+02   0.323E+02 -.137E+01 0.364E+01
   -.263E+03 0.456E+03 -.717E+02   0.273E+03 -.481E+03 0.803E+02   -.105E+02 0.244E+02 -.861E+01
   -.215E+03 0.499E+03 -.103E+03   0.223E+03 -.520E+03 0.111E+03   -.813E+01 0.216E+02 -.838E+01
   -.181E+03 -.197E+03 0.833E+02   0.193E+03 0.200E+03 -.589E+02   -.125E+02 -.309E+01 -.245E+02
   -.171E+03 -.268E+03 0.833E+02   0.177E+03 0.284E+03 -.603E+02   -.612E+01 -.167E+02 -.231E+02
   -.108E+03 -.255E+03 -.250E+02   0.103E+03 0.250E+03 0.451E+02   0.524E+01 0.494E+01 -.203E+02
 -----------------------------------------------------------------------------------------------
   -.225E+02 -.106E+02 0.335E+02   0.512E-12 -.568E-12 0.156E-11   0.227E+02 0.104E+02 -.338E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93311      4.01397      3.22149         0.039544     -0.022030      0.533576
     -1.32734      2.57215     12.48030         0.007570     -0.026065     -0.037495
     12.29257      2.84851      1.43996        -0.023178     -0.023784      0.009265
      3.11733      7.69447      7.81298         0.027102      0.052064      0.055068
      4.02514      3.86493      6.26623        -0.003840     -0.004516      0.052367
     -1.26679     10.38412     10.94074         0.037048      0.009573      0.005587
      5.22092      9.12648      1.39450        -0.014835      0.034788     -0.010874
      8.38321      1.33798      3.03147        -0.101173      0.094824      0.020353
      8.66960      8.88464     12.74682        -0.037913     -0.004283     -0.022435
     -3.75032     11.37569     12.79123         0.003666     -0.029742     -0.026717
      5.59988      8.82755     12.50491         0.015559     -0.017202      0.004844
      8.39153      9.17646      1.52675        -0.042466      0.033173     -0.003840
      1.50078      2.71426      1.64979        -0.038418     -0.068876     -0.043915
     -1.39902      5.14114      7.67509         0.005080      0.023873     -0.014534
      9.89299      4.12837      3.18813        -0.031968     -0.029344     -0.021476
      5.37830      1.32356      3.05272        -0.172657     -0.035182     -0.007552
      1.71645      5.07501     10.98222        -0.012571      0.021867      0.017480
      8.64878      1.16129      6.10690        -0.031032     -0.002533      0.090236
     -1.40116     10.49228      7.88226        -0.007820      0.012094     -0.042077
      5.33207      6.70728      3.21535        -0.025111      0.105249     -0.041772
      1.75843     10.46220     10.92776        -0.024662     -0.002767      0.017474
     -2.76852      7.76399     10.82872         0.027725      0.011008     -0.004867
      8.57552      6.48389      6.40814        -0.026536      0.000464     -0.065768
     -1.36409      5.06990     10.89756         0.058088     -0.038183      0.062833
      5.58190      1.34599      6.28320         0.092619     -0.172478      0.165424
      5.51162      6.57770      6.42897         0.214675      0.047210      0.020836
     -2.95853      7.74021      7.69558        -0.037994      0.023196     -0.060250
      3.72999      3.98204      3.14757         0.028712      0.158926     -0.074960
      3.20506      7.75144     10.97845        -0.000587     -0.049344      0.046791
     10.19272      3.92669      6.30998        -0.040487     -0.077141      0.032313
      3.00947      0.03301      1.81309         0.062109      0.005545     -0.003782
      1.69608      5.04637      7.72932        -0.133390      0.033647      0.145670
      1.72105     10.31094      7.71152        -0.042945      0.079539     -0.064834
      1.76383      2.49913     12.61054        -0.046456      0.111538     -0.068748
      8.38226      6.70617      3.19918        -0.050665     -0.161221      0.084505
     11.03825      0.01192     12.41657        -0.044942      0.045225      0.015337
     10.76969      0.23661      1.28019         0.005913     -0.096990      0.031532
     11.96353      1.17480      1.42780         0.001615      0.004140      0.023234
     -1.36943      8.76411     10.77158        -0.004924     -0.023252     -0.013462
      0.05477      5.27145     11.43411        -0.062749      0.000499     -0.010808
     -1.92549      6.70782      7.16556        -0.003197     -0.018053     -0.010791
      2.25791      6.42455      7.24250         0.006951      0.016793     -0.020678
      7.02895      1.54850      6.70558        -0.090521     -0.014053     -0.044054
      5.19270     10.57601     12.19445         0.033931     -0.046363     -0.021016
      6.71261      9.61674      1.60832         0.109218      0.028430      0.008059
     -5.12820     10.36658     12.83402         0.015927      0.018603      0.008206
      8.62467      2.94386      3.04072        -0.172911     -0.014001     -0.029155
      4.90144      5.16568      6.70221        -0.076279     -0.075625      0.000728
      4.56825      2.85683      2.56071         0.131482     -0.010007      0.095024
      2.34436      8.88660     11.47177         0.003887      0.002446      0.011651
      0.26768     10.07806      7.37075         0.054436     -0.012245      0.008136
      9.20054      4.93355      6.91939         0.048202     -0.067684      0.028861
      0.24044      2.28261     12.21303         0.038675     -0.016334     -0.012682
      2.05113      1.17843      2.19321         0.014374     -0.071424      0.028501
      6.96129      6.42543      2.63833         0.055788     -0.056814      0.058118
     11.16088      3.57580      2.21855         0.038127      0.019384      0.010876
     -2.36666     10.93901     11.93993        -0.022181      0.003116      0.007469
     -1.86870      3.67635     11.42536         0.019962     -0.000224     -0.007070
     11.53517      4.01325      7.04609         0.014410      0.020149      0.002975
      4.65202      7.54311      7.30974        -0.062726      0.004994     -0.002674
      4.96124      0.10844      6.87928         0.024509      0.129745     -0.070871
      4.66264      7.93862     11.27448        -0.011143     -0.003154     -0.027016
      4.68504      8.11087      2.50631         0.013393      0.049743     -0.017955
      4.22805      0.07455      2.74230        -0.002625      0.021047     -0.009751
     -4.26427      7.60684      6.89463         0.040971     -0.007127      0.023086
      2.28046      3.65327     11.75386        -0.014586     -0.096730      0.047327
      2.31267      3.92852      2.62422         0.010399     -0.063828     -0.003888
      3.00485     11.62144     11.42916         0.022896      0.000543     -0.001909
      8.80472      8.11223      2.88840        -0.002547      0.130626     -0.046293
      2.34545     11.47917      6.98357        -0.036422     -0.079659      0.019892
      2.60443      3.97121      7.08989         0.099441     -0.043686     -0.094536
     -4.12424      8.19173     11.70376         0.018989      0.003809      0.001223
      9.51440      0.75711      1.92771        -0.052993      0.006881      0.047031
     -0.16022      2.87931      1.97437         0.020950     -0.019232      0.008556
      0.21591     10.78921     11.47418        -0.002981     -0.009867      0.002032
     -2.29869      6.12052     11.38953        -0.010804      0.024633      0.007278
      0.30132      4.89785      7.19668         0.103430      0.002386     -0.000893
      2.50721      9.03439      7.18156         0.002938     -0.048966     -0.003344
      4.76454      2.57321      6.86594        -0.069088      0.100423     -0.019898
      7.20430      8.50389     12.17343         0.012298      0.024552     -0.022105
      4.25791     10.53424      1.67441        -0.052190      0.095348     -0.006042
      2.50020      1.26294     12.24114         0.031745     -0.075588     -0.031072
      9.32935      5.66918      2.60235         0.068431      0.050151      0.021672
      6.90146      6.63338      7.00055        -0.151628     -0.019194     -0.076392
      6.94313      0.99899      2.43746         0.236851      0.046848      0.024463
     -2.40240      9.13253      7.45626        -0.010672     -0.027688      0.009427
      2.68848      6.41425     11.47578         0.017473      0.050239      0.003482
      4.25473      5.37241      2.88719         0.048884     -0.073674      0.011744
     11.74342      1.35497     12.14386         0.011349     -0.009017     -0.014599
     -4.52403     10.40278      1.92738        -0.002322     -0.011948     -0.015092
      9.67310      2.50919      6.48979        -0.027306      0.022417      0.008094
     -1.65070      3.00468     13.96588         0.021828     -0.010643      0.009659
     -1.44678     11.04857      9.46543         0.007660      0.019616      0.028546
     -1.31927      4.93488      9.38863         0.001899      0.017516     -0.026414
      3.05752      7.68187      9.40330        -0.017437     -0.011487     -0.069578
      5.41219      1.39739      4.79800        -0.020461      0.000514     -0.152306
      4.88564      8.56830     14.04873         0.014568      0.016326     -0.052355
      3.50170      0.25580      0.39028        -0.009274      0.007996      0.029431
     10.42879      4.26720      4.84583         0.004787     -0.006326     -0.020935
      5.33900      6.95744      4.99245        -0.029882     -0.023727      0.021030
     -3.24948      7.43347      9.14767        -0.000446     -0.014172      0.016890
      1.82225      4.94687      9.22715        -0.000765      0.013378     -0.167768
      3.61630      3.78543      4.72153         0.004770      0.020377      0.055992
     10.42731      0.09197     13.88734         0.015627     -0.000567     -0.048035
      8.82215      8.37388      0.08638        -0.004069     -0.008866      0.002556
      8.70726      0.69893      4.46083        -0.042538      0.075445     -0.265748
      1.99996     10.39859      9.19007        -0.004092     -0.013611      0.028644
      1.81944      2.88618     14.07584        -0.018396     -0.019269      0.055875
      8.33589      6.52096      4.71756         0.013324      0.032869     -0.134175
 -----------------------------------------------------------------------------------
    total drift:                                0.140410     -0.177379     -0.319763


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.31560194 eV

  energy  without entropy=    -1005.31560194  energy(sigma->0) =    -1005.31560194
 
 d Force = 0.1741886E-01[ 0.826E-03, 0.340E-01]  d Energy = 0.1676275E-01 0.656E-03
 d Force = 0.1105411E+02[ 0.110E+02, 0.111E+02]  d Ewald  = 0.1091689E+02 0.137E+00


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


    POTLOK:  cpu time      2.2740: real time      2.2795


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


 stress matrix after NEB project (eV)
     -1.53374     -0.71488     -0.61099
     -0.71462     -0.55524      0.44407
     -0.61161      0.44437     -0.34191
  FORCES: max atom, RMS     0.535493    0.108307
  FORCE total and by dimension    1.130756    0.533576
  Stress total and by dimension    2.222910    1.533740


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


    WAVPRE:  cpu time      0.0198: real time      0.0201
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46613.84 KBytes
  max/ min on nodes  :       1743.97       1027.15

    ORTHCH:  cpu time      0.2082: real time      0.2087
    POTLOK:  cpu time      2.3127: real time      2.3182
    EDDIAG:  cpu time      0.5257: real time      0.5269
     LOOP+:  cpu time    150.2056: real time    150.5843


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




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


    TRIAL :  cpu time      2.9908: real time      2.9979
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9982: real time      3.0053

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) : 0.8379846E-01  (-0.2919109E+01)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2274839 magnetization       0.0273671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66204.60971970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22814190
  PAW double counting   =     84686.54599188   -92120.74520756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.46479920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.23179960 eV

  energy without entropy =    -1005.23179960  energy(sigma->0) =    -1005.23179960


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




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


    TRIAL :  cpu time      3.0506: real time      3.0578
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0518: real time      3.0594

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.7244910E-01  (-0.7244889E-01)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2274839 magnetization       0.0273671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66204.60971970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22814190
  PAW double counting   =     84686.54599188   -92120.74520756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.53724830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.30424870 eV

  energy without entropy =    -1005.30424870  energy(sigma->0) =    -1005.30424870


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




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


    TRIAL :  cpu time      3.6854: real time      3.6942
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6866: real time      3.6959

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.1526142E-01  (-0.1526141E-01)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2274839 magnetization       0.0273671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66204.60971970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22814190
  PAW double counting   =     84686.54599188   -92120.74520756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.55250972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31951012 eV

  energy without entropy =    -1005.31951012  energy(sigma->0) =    -1005.31951012


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




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


    TRIAL :  cpu time      3.4871: real time      3.4954
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4883: real time      3.4968

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.4370201E-03  (-0.4370186E-03)
 number of electron     770.9999969 magnetization       1.0000001
 augmentation part      164.2274839 magnetization       0.0273671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66204.60971970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22814190
  PAW double counting   =     84686.54599188   -92120.74520756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.55294674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.31994714 eV

  energy without entropy =    -1005.31994714  energy(sigma->0) =    -1005.31994714


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




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


    TRIAL :  cpu time      3.1751: real time      3.1826
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      3.3192: real time      3.3272

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.6216590E-04  (-0.6216712E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2045516 magnetization       0.0278495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66204.60971970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22814190
  PAW double counting   =     84686.54599188   -92120.74520756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.55300890
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.32000931 eV

  energy without entropy =    -1005.32000931  energy(sigma->0) =    -1005.32000931


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




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


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.7933: real time      1.7975
    TRIAL :  cpu time      1.8650: real time      1.8696
    CORREC:  cpu time      3.2177: real time      3.2255
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4824: real time      7.5008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7205367E-02  (-0.5726508E-03)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2079795 magnetization       0.0277635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66210.71900888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50572787
  PAW double counting   =     84676.96781889   -92110.00004013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.89550549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.32721468 eV

  energy without entropy =    -1005.32721468  energy(sigma->0) =    -1005.32721468


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




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


    POTLOK:  cpu time      0.4582: real time      0.4593
    SETDIJ:  cpu time      1.8787: real time      1.8832
    TRIAL :  cpu time      1.8895: real time      1.8942
    CORREC:  cpu time      3.2420: real time      3.2499
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.6120: real time      7.6308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5590781E-03  (-0.2407293E-02)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2091671 magnetization       0.0269946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66210.92656994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51129071
  PAW double counting   =     84678.00732201   -92111.35809672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21751.37551288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.32777375 eV

  energy without entropy =    -1005.32777375  energy(sigma->0) =    -1005.32777375


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




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


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.8733: real time      1.8777
    TRIAL :  cpu time      1.8666: real time      1.8712
    CORREC:  cpu time      3.3175: real time      3.3256
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6701: real time      7.6891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2444266E-02  (-0.1490204E-02)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2109105 magnetization       0.0271038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66208.17108195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38345812
  PAW double counting   =     84681.27628856   -92114.75800246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.87467335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33021802 eV

  energy without entropy =    -1005.33021802  energy(sigma->0) =    -1005.33021802


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




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


    POTLOK:  cpu time      0.5008: real time      0.5020
    SETDIJ:  cpu time      1.8381: real time      1.8424
    TRIAL :  cpu time      2.1057: real time      2.1109
    CORREC:  cpu time      3.2314: real time      3.2393
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.8193: real time      7.8388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1436899E-02  (-0.4838268E-03)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2048584 magnetization       0.0272366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.67570921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35278842
  PAW double counting   =     84684.44364057   -92118.35994095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.90622682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33165492 eV

  energy without entropy =    -1005.33165492  energy(sigma->0) =    -1005.33165492


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.8331: real time      1.8374
    TRIAL :  cpu time      1.9031: real time      1.9080
    CORREC:  cpu time      3.3226: real time      3.3307
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.6650: real time      7.6842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4765263E-03  (-0.7601745E-03)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.1942125 magnetization       0.0274606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66206.89872926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32192898
  PAW double counting   =     84684.54302185   -92118.10160348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.01054260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33213145 eV

  energy without entropy =    -1005.33213145  energy(sigma->0) =    -1005.33213145


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8665: real time      1.8710
    TRIAL :  cpu time      1.8876: real time      1.8923
    CORREC:  cpu time      3.2118: real time      3.2197
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.5691: real time      7.5879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7476264E-03  (-0.3716179E-03)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.1927759 magnetization       0.0272360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66206.95705572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33573116
  PAW double counting   =     84684.94539117   -92118.08369716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.38704159
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33287907 eV

  energy without entropy =    -1005.33287907  energy(sigma->0) =    -1005.33287907


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8674: real time      1.8718
    TRIAL :  cpu time      1.8723: real time      1.8769
    CORREC:  cpu time      3.3805: real time      3.3906
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.7389: real time      7.7596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4118385E-03  (-0.3660006E-03)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.1980064 magnetization       0.0267498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.05674489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34730124
  PAW double counting   =     84684.79071519   -92117.83986457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.38849096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33329091 eV

  energy without entropy =    -1005.33329091  energy(sigma->0) =    -1005.33329091


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4610
    SETDIJ:  cpu time      1.8404: real time      1.8447
    TRIAL :  cpu time      1.9746: real time      1.9795
    CORREC:  cpu time      3.1918: real time      3.1996
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.6102: real time      7.6289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3997814E-03  (-0.3842870E-03)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2132138 magnetization       0.0264851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.03440040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35506038
  PAW double counting   =     84683.99623699   -92117.12979404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.33458669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33369069 eV

  energy without entropy =    -1005.33369069  energy(sigma->0) =    -1005.33369069


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.8322: real time      1.8366
    TRIAL :  cpu time      1.9309: real time      1.9357
    CORREC:  cpu time      3.3199: real time      3.3280
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.6861: real time      7.7049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3657929E-03  (-0.1624091E-03)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2192484 magnetization       0.0266296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.39359806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37868715
  PAW double counting   =     84683.04482003   -92116.69615221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.48160647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33405649 eV

  energy without entropy =    -1005.33405649  energy(sigma->0) =    -1005.33405649


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4613: real time      0.4624
    SETDIJ:  cpu time      1.8392: real time      1.8436
    TRIAL :  cpu time      2.0332: real time      2.0382
    CORREC:  cpu time      3.2594: real time      3.2673
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.7368: real time      7.7558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2017381E-03  (-0.7094413E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2185024 magnetization       0.0268468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.43610442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38442428
  PAW double counting   =     84682.45022560   -92116.24628333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.30031342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33425822 eV

  energy without entropy =    -1005.33425822  energy(sigma->0) =    -1005.33425822


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.8346: real time      1.8390
    TRIAL :  cpu time      1.9342: real time      1.9390
    CORREC:  cpu time      3.3114: real time      3.3195
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.7112: real time      7.7303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5907482E-04  (-0.4834737E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2164906 magnetization       0.0270079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.39970863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38317051
  PAW double counting   =     84682.36090272   -92116.08434702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.40812794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33431730 eV

  energy without entropy =    -1005.33431730  energy(sigma->0) =    -1005.33431730


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4962: real time      0.4973
    SETDIJ:  cpu time      1.8339: real time      1.8382
    TRIAL :  cpu time      1.9162: real time      1.9210
    CORREC:  cpu time      3.2064: real time      3.2143
    CHARGE:  cpu time      0.1432: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.5972: real time      7.6160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2075841E-04  (-0.3922188E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2152601 magnetization       0.0269533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.43011885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38336823
  PAW double counting   =     84682.50346561   -92116.14257774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.46226837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33433806 eV

  energy without entropy =    -1005.33433806  energy(sigma->0) =    -1005.33433806


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8491: real time      1.8534
    TRIAL :  cpu time      1.9544: real time      1.9592
    CORREC:  cpu time      3.2345: real time      3.2424
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.6481: real time      7.6668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2326263E-04  (-0.2070017E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2140378 magnetization       0.0269446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.47451302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38381840
  PAW double counting   =     84682.69003491   -92116.30205348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.44544120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33436132 eV

  energy without entropy =    -1005.33436132  energy(sigma->0) =    -1005.33436132


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8322: real time      1.8366
    TRIAL :  cpu time      2.0109: real time      2.0159
    CORREC:  cpu time      3.1988: real time      3.2067
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.6455: real time      7.6641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9415220E-05  (-0.1698433E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2134131 magnetization       0.0269285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.43953289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38127367
  PAW double counting   =     84682.76337456   -92116.32541627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.52786287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33437073 eV

  energy without entropy =    -1005.33437073  energy(sigma->0) =    -1005.33437073


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      1.8325: real time      1.8368
    TRIAL :  cpu time      2.0684: real time      2.0736
    CORREC:  cpu time      3.3222: real time      3.3303
    CHARGE:  cpu time      0.1736: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      7.8625: real time      7.8819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9016949E-05  (-0.1581657E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2126269 magnetization       0.0269318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.46130453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38097718
  PAW double counting   =     84682.88287753   -92116.43595375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.51476926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33437975 eV

  energy without entropy =    -1005.33437975  energy(sigma->0) =    -1005.33437975


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5090: real time      0.5102
    SETDIJ:  cpu time      1.8442: real time      1.8486
    TRIAL :  cpu time      1.8690: real time      1.8736
    CORREC:  cpu time      3.2125: real time      3.2203
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.5780: real time      7.5967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1130029E-04  (-0.1299397E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2124643 magnetization       0.0269246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.41959745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37825064
  PAW double counting   =     84682.91909831   -92116.43787513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.58806049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33439105 eV

  energy without entropy =    -1005.33439105  energy(sigma->0) =    -1005.33439105


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.8402: real time      1.8446
    TRIAL :  cpu time      2.0397: real time      2.0447
    CORREC:  cpu time      3.2451: real time      3.2530
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.7333: real time      7.7524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9283787E-05  (-0.1246131E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2117832 magnetization       0.0269363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.46032518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37883359
  PAW double counting   =     84683.03091119   -92116.56402536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.53358765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33440034 eV

  energy without entropy =    -1005.33440034  energy(sigma->0) =    -1005.33440034


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4669: real time      0.4680
    SETDIJ:  cpu time      1.8498: real time      1.8542
    TRIAL :  cpu time      1.9933: real time      1.9982
    CORREC:  cpu time      3.2403: real time      3.2482
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.6942: real time      7.7132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1075877E-04  (-0.9459382E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119757 magnetization       0.0269301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.38673367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37505780
  PAW double counting   =     84683.00574084   -92116.49779596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.64447318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33441109 eV

  energy without entropy =    -1005.33441109  energy(sigma->0) =    -1005.33441109


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4667: real time      0.4678
    SETDIJ:  cpu time      1.8479: real time      1.8522
    TRIAL :  cpu time      2.0530: real time      2.0590
    CORREC:  cpu time      3.3649: real time      3.3731
    EDDIAG:  cpu time      0.5777: real time      0.5791
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      8.4706: real time      8.4924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6901406E-05  (-0.9873340E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2113732 magnetization       0.0269429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209716
  Ewald energy   TEWEN  =     -3388.80514569
  -Hartree energ DENC   =    -66207.45632251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37700634
  PAW double counting   =     84683.12483902   -92116.65170583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54202808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33441800 eV

  energy without entropy =    -1005.33441800  energy(sigma->0) =    -1005.33441800


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


  average scaling for gradient   0.4041


 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 -86.3791       2 -54.2657       3 -52.8173       4 -55.0043       5 -54.9960
       6 -50.7424       7 -51.9590       8 -52.7281       9 -50.2785      10-103.8841
      11-104.7592      12-103.9984      13-105.2941      14-106.1986      15-105.1257
      16-105.4009      17-106.4518      18-105.7012      19-105.1676      20-105.6424
      21-105.4845      22-104.1713      23-105.9489      24 -85.3716      25 -85.3539
      26 -86.3705      27 -84.6370      28 -85.4944      29 -85.6006      30 -84.9260
      31 -83.9409      32 -86.6289      33 -85.5286      34 -85.2193      35 -84.4882
      36 -86.1316      37 -86.3512      38-126.5024      39-122.8871      40-125.6906
      41-125.1294      42-127.4439      43-125.4754      44-125.7006      45-123.3704
      46-122.4870      47-124.7818      48-127.2658      49-125.4922      50-125.5593
      51-125.4806      52-125.2072      53-126.4012      54-124.4792      55-125.0694
      56-124.2173      57-122.6793      58-126.4211      59-125.2406      60-127.1756
      61-125.2452      62-125.3716      63-123.7219      64-124.3152      65-124.9957
      66-125.5216      67-125.2565      68-125.8444      69-124.3798      70-125.5162
      71-127.2358      72-122.5457      73-126.5197      74-124.1769      75-123.1248
      76-125.0021      77-126.3615      78-126.7788      79-126.6451      80-122.6792
      81-126.1803      82-124.8147      83-124.7619      84-126.0973      85-124.0955
      86-124.9180      87-125.8283      88-125.5141      89-126.9215      90-124.1621
      91-125.2132      92-125.6663      93-123.0258      94-125.7114      95-126.9956
      96-125.3936      97-123.6346      98-124.1026      99-125.1016     100-126.1043
     101-124.5769     102-126.5921     103-126.8282     104-127.3984     105-122.2929
     106-124.2832     107-125.6189     108-125.3942     109-125.0242
 
 
 
 E-fermi :   1.8995     XC(G=0):  -6.6191     alpha+bet : -6.0904

 Fermi energy:         1.8995111378

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9540      1.00000
      2    -140.9526      1.00000
      3    -140.2154      1.00000
      4    -138.7485      1.00000
      5    -138.6666      1.00000
      6    -137.8893      1.00000
      7    -136.6762      1.00000
      8    -136.2108      1.00000
      9    -113.7148      1.00000
     10    -107.2757      1.00000
     11    -107.0229      1.00000
     12    -106.7723      1.00000
     13    -106.5264      1.00000
     14    -106.4690      1.00000
     15    -106.3038      1.00000
     16    -106.2243      1.00000
     17    -106.1171      1.00000
     18    -105.9916      1.00000
     19    -105.9495      1.00000
     20    -105.5826      1.00000
     21    -104.9944      1.00000
     22    -104.8213      1.00000
     23    -104.7070      1.00000
     24     -95.1927      1.00000
     25     -95.1913      1.00000
     26     -95.1766      1.00000
     27     -95.1760      1.00000
     28     -95.1523      1.00000
     29     -95.1480      1.00000
     30     -94.4535      1.00000
     31     -94.4374      1.00000
     32     -94.4085      1.00000
     33     -93.0219      1.00000
     34     -92.9607      1.00000
     35     -92.9464      1.00000
     36     -92.9047      1.00000
     37     -92.8652      1.00000
     38     -92.8365      1.00000
     39     -92.1843      1.00000
     40     -92.0705      1.00000
     41     -92.0643      1.00000
     42     -90.9009      1.00000
     43     -90.8917      1.00000
     44     -90.8815      1.00000
     45     -90.4309      1.00000
     46     -90.4260      1.00000
     47     -90.4156      1.00000
     48     -69.6495      1.00000
     49     -69.6329      1.00000
     50     -69.5951      1.00000
     51     -67.0345      1.00000
     52     -66.9989      1.00000
     53     -66.9810      1.00000
     54     -66.7829      1.00000
     55     -66.7387      1.00000
     56     -66.7333      1.00000
     57     -66.5280      1.00000
     58     -66.4971      1.00000
     59     -66.4790      1.00000
     60     -66.2791      1.00000
     61     -66.2576      1.00000
     62     -66.2398      1.00000
     63     -66.2279      1.00000
     64     -66.1986      1.00000
     65     -66.1537      1.00000
     66     -66.0659      1.00000
     67     -66.0607      1.00000
     68     -65.9969      1.00000
     69     -65.9714      1.00000
     70     -65.9567      1.00000
     71     -65.9055      1.00000
     72     -65.8626      1.00000
     73     -65.8530      1.00000
     74     -65.8220      1.00000
     75     -65.7554      1.00000
     76     -65.7294      1.00000
     77     -65.6905      1.00000
     78     -65.6801      1.00000
     79     -65.6739      1.00000
     80     -65.6633      1.00000
     81     -65.3632      1.00000
     82     -65.3226      1.00000
     83     -65.2443      1.00000
     84     -64.7676      1.00000
     85     -64.7326      1.00000
     86     -64.6671      1.00000
     87     -64.5883      1.00000
     88     -64.5490      1.00000
     89     -64.5112      1.00000
     90     -64.4819      1.00000
     91     -64.4383      1.00000
     92     -64.3842      1.00000
     93     -26.1218      1.00000
     94     -26.0517      1.00000
     95     -25.6954      1.00000
     96     -25.2115      1.00000
     97     -25.0669      1.00000
     98     -24.9864      1.00000
     99     -24.9051      1.00000
    100     -24.8647      1.00000
    101     -24.7312      1.00000
    102     -24.5627      1.00000
    103     -24.2449      1.00000
    104     -24.1978      1.00000
    105     -23.8878      1.00000
    106     -23.8646      1.00000
    107     -23.7955      1.00000
    108     -23.7540      1.00000
    109     -23.6743      1.00000
    110     -23.3978      1.00000
    111     -23.3414      1.00000
    112     -23.2929      1.00000
    113     -23.2021      1.00000
    114     -23.1605      1.00000
    115     -23.1498      1.00000
    116     -23.1096      1.00000
    117     -23.0117      1.00000
    118     -22.9526      1.00000
    119     -22.8737      1.00000
    120     -22.8293      1.00000
    121     -22.8181      1.00000
    122     -22.5977      1.00000
    123     -22.5382      1.00000
    124     -22.4244      1.00000
    125     -22.3529      1.00000
    126     -22.2690      1.00000
    127     -22.2463      1.00000
    128     -22.2137      1.00000
    129     -22.1885      1.00000
    130     -22.1108      1.00000
    131     -22.0820      1.00000
    132     -22.0307      1.00000
    133     -21.9679      1.00000
    134     -21.9487      1.00000
    135     -21.9158      1.00000
    136     -21.8336      1.00000
    137     -21.7979      1.00000
    138     -21.7577      1.00000
    139     -21.7237      1.00000
    140     -21.5639      1.00000
    141     -21.5453      1.00000
    142     -21.5291      1.00000
    143     -21.4837      1.00000
    144     -21.4013      1.00000
    145     -21.2666      1.00000
    146     -21.2544      1.00000
    147     -21.0212      1.00000
    148     -20.9204      1.00000
    149     -20.8700      1.00000
    150     -20.7625      1.00000
    151     -20.6751      1.00000
    152     -20.6561      1.00000
    153     -20.4416      1.00000
    154     -20.3734      1.00000
    155     -20.2998      1.00000
    156     -19.9332      1.00000
    157     -19.8379      1.00000
    158     -19.6022      1.00000
    159     -19.2250      1.00000
    160     -19.0576      1.00000
    161     -18.9074      1.00000
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    163     -18.6286      1.00000
    164     -18.4673      1.00000
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    167     -13.7552      1.00000
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    169     -13.3832      1.00000
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    173     -12.3944      1.00000
    174     -12.1466      1.00000
    175     -11.7956      1.00000
    176     -11.7105      1.00000
    177     -11.5958      1.00000
    178     -11.3621      1.00000
    179     -11.3072      1.00000
    180     -11.2069      1.00000
    181     -11.1652      1.00000
    182     -11.0201      1.00000
    183     -10.7682      1.00000
    184     -10.7177      1.00000
    185     -10.5701      1.00000
    186     -10.4989      1.00000
    187     -10.3361      1.00000
    188     -10.2430      1.00000
    189     -10.1088      1.00000
    190     -10.0704      1.00000
    191      -9.9275      1.00000
    192      -9.8860      1.00000
    193      -9.8192      1.00000
    194      -9.7770      1.00000
    195      -9.7452      1.00000
    196      -9.6847      1.00000
    197      -9.6079      1.00000
    198      -9.4901      1.00000
    199      -9.3854      1.00000
    200      -9.3275      1.00000
    201      -9.2212      1.00000
    202      -9.1211      1.00000
    203      -9.0417      1.00000
    204      -8.9304      1.00000
    205      -8.9097      1.00000
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    207      -8.8290      1.00000
    208      -8.7515      1.00000
    209      -8.7034      1.00000
    210      -8.6462      1.00000
    211      -8.5620      1.00000
    212      -8.5360      1.00000
    213      -8.4920      1.00000
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    215      -8.3780      1.00000
    216      -8.3108      1.00000
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    220      -8.0123      1.00000
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    231      -7.3632      1.00000
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    234      -7.2001      1.00000
    235      -7.1816      1.00000
    236      -7.1537      1.00000
    237      -7.0903      1.00000
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    239      -6.9559      1.00000
    240      -6.8930      1.00000
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    255      -6.2479      1.00000
    256      -6.2155      1.00000
    257      -6.1757      1.00000
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    259      -6.1190      1.00000
    260      -6.0692      1.00000
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    262      -6.0213      1.00000
    263      -6.0122      1.00000
    264      -5.9683      1.00000
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    266      -5.9428      1.00000
    267      -5.8908      1.00000
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    275      -5.6626      1.00000
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    280      -5.5121      1.00000
    281      -5.4934      1.00000
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    283      -5.4236      1.00000
    284      -5.3828      1.00000
    285      -5.3606      1.00000
    286      -5.3164      1.00000
    287      -5.3021      1.00000
    288      -5.2722      1.00000
    289      -5.2544      1.00000
    290      -5.2352      1.00000
    291      -5.2109      1.00000
    292      -5.2041      1.00000
    293      -5.1723      1.00000
    294      -5.1514      1.00000
    295      -5.1208      1.00000
    296      -5.0974      1.00000
    297      -5.0577      1.00000
    298      -5.0252      1.00000
    299      -4.9950      1.00000
    300      -4.9891      1.00000
    301      -4.9746      1.00000
    302      -4.9518      1.00000
    303      -4.9247      1.00000
    304      -4.8888      1.00000
    305      -4.8805      1.00000
    306      -4.8448      1.00000
    307      -4.8207      1.00000
    308      -4.7633      1.00000
    309      -4.7088      1.00000
    310      -4.6908      1.00000
    311      -4.6637      1.00000
    312      -4.6128      1.00000
    313      -4.6079      1.00000
    314      -4.5836      1.00000
    315      -4.5416      1.00000
    316      -4.5237      1.00000
    317      -4.4861      1.00000
    318      -4.4722      1.00000
    319      -4.4532      1.00000
    320      -4.4069      1.00000
    321      -4.3809      1.00000
    322      -4.3568      1.00000
    323      -4.3006      1.00000
    324      -4.2884      1.00000
    325      -4.2347      1.00000
    326      -4.2146      1.00000
    327      -4.1843      1.00000
    328      -4.1656      1.00000
    329      -4.1502      1.00000
    330      -4.1156      1.00000
    331      -4.0583      1.00000
    332      -4.0211      1.00000
    333      -3.9660      1.00000
    334      -3.9431      1.00000
    335      -3.9293      1.00000
    336      -3.8473      1.00000
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    340      -3.7860      1.00000
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    411       6.0084      0.00000
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    520       9.6818      0.00000
 Fermi energy:         1.8995111378

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9537      1.00000
      2    -140.9526      1.00000
      3    -140.2154      1.00000
      4    -138.7485      1.00000
      5    -138.6663      1.00000
      6    -137.8893      1.00000
      7    -136.6762      1.00000
      8    -136.2108      1.00000
      9    -113.6878      1.00000
     10    -107.2757      1.00000
     11    -107.0229      1.00000
     12    -106.7723      1.00000
     13    -106.5264      1.00000
     14    -106.4686      1.00000
     15    -106.3038      1.00000
     16    -106.2242      1.00000
     17    -106.1170      1.00000
     18    -105.9915      1.00000
     19    -105.9493      1.00000
     20    -105.5826      1.00000
     21    -104.9944      1.00000
     22    -104.8213      1.00000
     23    -104.7070      1.00000
     24     -95.1924      1.00000
     25     -95.1913      1.00000
     26     -95.1763      1.00000
     27     -95.1759      1.00000
     28     -95.1521      1.00000
     29     -95.1480      1.00000
     30     -94.4535      1.00000
     31     -94.4374      1.00000
     32     -94.4085      1.00000
     33     -93.0218      1.00000
     34     -92.9607      1.00000
     35     -92.9462      1.00000
     36     -92.9047      1.00000
     37     -92.8645      1.00000
     38     -92.8361      1.00000
     39     -92.1843      1.00000
     40     -92.0705      1.00000
     41     -92.0642      1.00000
     42     -90.9009      1.00000
     43     -90.8917      1.00000
     44     -90.8815      1.00000
     45     -90.4309      1.00000
     46     -90.4260      1.00000
     47     -90.4156      1.00000
     48     -69.6252      1.00000
     49     -69.6114      1.00000
     50     -69.5250      1.00000
     51     -67.0345      1.00000
     52     -66.9989      1.00000
     53     -66.9810      1.00000
     54     -66.7829      1.00000
     55     -66.7387      1.00000
     56     -66.7333      1.00000
     57     -66.5280      1.00000
     58     -66.4970      1.00000
     59     -66.4790      1.00000
     60     -66.2791      1.00000
     61     -66.2575      1.00000
     62     -66.2397      1.00000
     63     -66.2278      1.00000
     64     -66.1984      1.00000
     65     -66.1522      1.00000
     66     -66.0659      1.00000
     67     -66.0607      1.00000
     68     -65.9970      1.00000
     69     -65.9714      1.00000
     70     -65.9563      1.00000
     71     -65.9053      1.00000
     72     -65.8626      1.00000
     73     -65.8530      1.00000
     74     -65.8220      1.00000
     75     -65.7553      1.00000
     76     -65.7293      1.00000
     77     -65.6904      1.00000
     78     -65.6800      1.00000
     79     -65.6739      1.00000
     80     -65.6631      1.00000
     81     -65.3632      1.00000
     82     -65.3226      1.00000
     83     -65.2443      1.00000
     84     -64.7676      1.00000
     85     -64.7326      1.00000
     86     -64.6671      1.00000
     87     -64.5883      1.00000
     88     -64.5490      1.00000
     89     -64.5112      1.00000
     90     -64.4819      1.00000
     91     -64.4383      1.00000
     92     -64.3842      1.00000
     93     -26.1200      1.00000
     94     -26.0511      1.00000
     95     -25.6907      1.00000
     96     -25.2101      1.00000
     97     -25.0662      1.00000
     98     -24.9768      1.00000
     99     -24.9048      1.00000
    100     -24.8645      1.00000
    101     -24.7174      1.00000
    102     -24.5626      1.00000
    103     -24.2409      1.00000
    104     -24.1963      1.00000
    105     -23.8820      1.00000
    106     -23.8544      1.00000
    107     -23.7949      1.00000
    108     -23.7489      1.00000
    109     -23.6716      1.00000
    110     -23.3952      1.00000
    111     -23.3404      1.00000
    112     -23.2882      1.00000
    113     -23.2011      1.00000
    114     -23.1589      1.00000
    115     -23.1495      1.00000
    116     -23.1082      1.00000
    117     -22.9973      1.00000
    118     -22.9481      1.00000
    119     -22.8735      1.00000
    120     -22.8191      1.00000
    121     -22.8067      1.00000
    122     -22.5976      1.00000
    123     -22.5381      1.00000
    124     -22.4243      1.00000
    125     -22.3525      1.00000
    126     -22.2681      1.00000
    127     -22.2444      1.00000
    128     -22.2056      1.00000
    129     -22.1584      1.00000
    130     -22.1050      1.00000
    131     -22.0743      1.00000
    132     -22.0191      1.00000
    133     -21.9636      1.00000
    134     -21.9461      1.00000
    135     -21.9007      1.00000
    136     -21.8307      1.00000
    137     -21.7929      1.00000
    138     -21.7487      1.00000
    139     -21.7233      1.00000
    140     -21.5518      1.00000
    141     -21.5243      1.00000
    142     -21.4964      1.00000
    143     -21.4726      1.00000
    144     -21.3877      1.00000
    145     -21.2617      1.00000
    146     -21.2486      1.00000
    147     -21.0196      1.00000
    148     -20.9188      1.00000
    149     -20.8681      1.00000
    150     -20.7614      1.00000
    151     -20.6716      1.00000
    152     -20.6245      1.00000
    153     -20.4363      1.00000
    154     -20.3619      1.00000
    155     -20.2997      1.00000
    156     -19.9328      1.00000
    157     -19.8376      1.00000
    158     -19.6016      1.00000
    159     -19.2250      1.00000
    160     -19.0576      1.00000
    161     -18.9074      1.00000
    162     -18.7689      1.00000
    163     -18.6285      1.00000
    164     -18.4671      1.00000
    165     -14.6517      1.00000
    166     -14.5539      1.00000
    167     -13.7517      1.00000
    168     -13.4743      1.00000
    169     -13.3815      1.00000
    170     -12.7510      1.00000
    171     -12.5424      1.00000
    172     -12.4325      1.00000
    173     -12.3902      1.00000
    174     -12.1462      1.00000
    175     -11.7930      1.00000
    176     -11.7085      1.00000
    177     -11.5944      1.00000
    178     -11.3567      1.00000
    179     -11.3042      1.00000
    180     -11.2047      1.00000
    181     -11.1630      1.00000
    182     -11.0119      1.00000
    183     -10.7650      1.00000
    184     -10.7131      1.00000
    185     -10.5669      1.00000
    186     -10.4962      1.00000
    187     -10.3343      1.00000
    188     -10.2402      1.00000
    189     -10.1030      1.00000
    190     -10.0679      1.00000
    191      -9.9215      1.00000
    192      -9.8843      1.00000
    193      -9.8154      1.00000
    194      -9.7753      1.00000
    195      -9.7433      1.00000
    196      -9.6837      1.00000
    197      -9.6070      1.00000
    198      -9.4888      1.00000
    199      -9.3811      1.00000
    200      -9.3244      1.00000
    201      -9.2160      1.00000
    202      -9.1080      1.00000
    203      -9.0412      1.00000
    204      -8.9289      1.00000
    205      -8.9063      1.00000
    206      -8.8384      1.00000
    207      -8.8231      1.00000
    208      -8.7489      1.00000
    209      -8.6977      1.00000
    210      -8.6346      1.00000
    211      -8.5575      1.00000
    212      -8.5326      1.00000
    213      -8.4760      1.00000
    214      -8.4388      1.00000
    215      -8.3744      1.00000
    216      -8.3090      1.00000
    217      -8.2661      1.00000
    218      -8.1172      1.00000
    219      -8.0514      1.00000
    220      -8.0112      1.00000
    221      -8.0093      1.00000
    222      -7.9534      1.00000
    223      -7.8197      1.00000
    224      -7.7584      1.00000
    225      -7.6736      1.00000
    226      -7.6568      1.00000
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    228      -7.5138      1.00000
    229      -7.4418      1.00000
    230      -7.4057      1.00000
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    234      -7.1862      1.00000
    235      -7.1776      1.00000
    236      -7.1514      1.00000
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    238      -7.0136      1.00000
    239      -6.9521      1.00000
    240      -6.8898      1.00000
    241      -6.8225      1.00000
    242      -6.7600      1.00000
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    244      -6.7128      1.00000
    245      -6.6883      1.00000
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    248      -6.5851      1.00000
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    250      -6.4704      1.00000
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    255      -6.2439      1.00000
    256      -6.2073      1.00000
    257      -6.1720      1.00000
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    259      -6.1093      1.00000
    260      -6.0667      1.00000
    261      -6.0512      1.00000
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    263      -6.0032      1.00000
    264      -5.9627      1.00000
    265      -5.9542      1.00000
    266      -5.9224      1.00000
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    268      -5.8617      1.00000
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    270      -5.8019      1.00000
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    406       5.7736      0.00000
    407       5.7986      0.00000
    408       5.8616      0.00000
    409       5.9597      0.00000
    410       5.9823      0.00000
    411       6.0349      0.00000
    412       6.0563      0.00000
    413       6.1322      0.00000
    414       6.1792      0.00000
    415       6.3020      0.00000
    416       6.3100      0.00000
    417       6.3358      0.00000
    418       6.3630      0.00000
    419       6.4000      0.00000
    420       6.4278      0.00000
    421       6.4531      0.00000
    422       6.5151      0.00000
    423       6.5874      0.00000
    424       6.6191      0.00000
    425       6.6534      0.00000
    426       6.6557      0.00000
    427       6.7763      0.00000
    428       6.8150      0.00000
    429       6.8214      0.00000
    430       6.8500      0.00000
    431       6.8798      0.00000
    432       6.9362      0.00000
    433       7.0188      0.00000
    434       7.0230      0.00000
    435       7.0638      0.00000
    436       7.1101      0.00000
    437       7.1423      0.00000
    438       7.1555      0.00000
    439       7.1857      0.00000
    440       7.2374      0.00000
    441       7.2698      0.00000
    442       7.2976      0.00000
    443       7.3062      0.00000
    444       7.3129      0.00000
    445       7.3737      0.00000
    446       7.4240      0.00000
    447       7.4252      0.00000
    448       7.4762      0.00000
    449       7.5010      0.00000
    450       7.5271      0.00000
    451       7.5368      0.00000
    452       7.5416      0.00000
    453       7.6106      0.00000
    454       7.6307      0.00000
    455       7.6513      0.00000
    456       7.6687      0.00000
    457       7.7053      0.00000
    458       7.7423      0.00000
    459       7.7472      0.00000
    460       7.7876      0.00000
    461       7.8096      0.00000
    462       7.8613      0.00000
    463       7.8949      0.00000
    464       7.9104      0.00000
    465       7.9323      0.00000
    466       7.9608      0.00000
    467       7.9864      0.00000
    468       8.0291      0.00000
    469       8.0341      0.00000
    470       8.0781      0.00000
    471       8.1156      0.00000
    472       8.1271      0.00000
    473       8.1593      0.00000
    474       8.1721      0.00000
    475       8.2066      0.00000
    476       8.2251      0.00000
    477       8.2737      0.00000
    478       8.3002      0.00000
    479       8.3217      0.00000
    480       8.3562      0.00000
    481       8.3909      0.00000
    482       8.4220      0.00000
    483       8.4511      0.00000
    484       8.4695      0.00000
    485       8.5009      0.00000
    486       8.5352      0.00000
    487       8.5573      0.00000
    488       8.5875      0.00000
    489       8.5964      0.00000
    490       8.6250      0.00000
    491       8.6757      0.00000
    492       8.7220      0.00000
    493       8.7802      0.00000
    494       8.7960      0.00000
    495       8.8232      0.00000
    496       8.8555      0.00000
    497       8.8800      0.00000
    498       8.9033      0.00000
    499       8.9604      0.00000
    500       9.0091      0.00000
    501       9.0247      0.00000
    502       9.0786      0.00000
    503       9.1276      0.00000
    504       9.1466      0.00000
    505       9.1600      0.00000
    506       9.1978      0.00000
    507       9.2225      0.00000
    508       9.2385      0.00000
    509       9.2574      0.00000
    510       9.3234      0.00000
    511       9.3832      0.00000
    512       9.3865      0.00000
    513       9.4503      0.00000
    514       9.4705      0.00000
    515       9.4805      0.00000
    516       9.5227      0.00000
    517       9.5577      0.00000
    518       9.6035      0.00000
    519       9.6403      0.00000
    520       9.6969      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
-79.973  16.004 -16.271  -0.031   0.053   0.038  -0.027   0.049
 16.004   3.730  -6.570   0.002  -0.010   0.001   0.002  -0.010
-16.271  -6.570  15.444  -0.003   0.011   0.004  -0.001  -0.003
 -0.031   0.002  -0.003 -73.057  -0.013  -0.027 -63.700  -0.010
  0.053  -0.010   0.011  -0.013 -73.097  -0.017  -0.010 -63.732
  0.038   0.001   0.004  -0.027  -0.017 -73.050  -0.025  -0.017
 -0.027   0.002  -0.001 -63.700  -0.010  -0.025 -55.595  -0.008
  0.049  -0.010  -0.003  -0.010 -63.732  -0.017  -0.008 -55.621
  0.032   0.002   0.006  -0.025  -0.017 -63.692  -0.022  -0.016
 -0.011   0.007  -0.005   8.712  -0.010   0.002   5.121  -0.010
  0.050   0.005  -0.054  -0.010   8.674   0.010  -0.010   5.094
 -0.008  -0.020   0.046   0.002   0.010   8.704   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.031   0.022  -0.001
 -0.013   0.005  -0.006   0.051  -0.026  -0.001   0.043  -0.023
 -0.029   0.008  -0.037   0.013   0.061  -0.010   0.012   0.055
 -0.021  -0.006   0.009  -0.001   0.023   0.052  -0.001   0.020
  0.006   0.002   0.005   0.017   0.001   0.018   0.012   0.001
  0.000  -0.006   0.069  -0.002   0.002  -0.002  -0.001   0.001
  0.016  -0.004  -0.007  -0.045   0.019   0.002  -0.042   0.016
  0.014  -0.010   0.054  -0.005  -0.040  -0.005  -0.005  -0.040
  0.002   0.003   0.026   0.002  -0.017  -0.045   0.001  -0.012
  0.006   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.015  -0.022  -0.001   0.031  -0.024  -0.001
 -0.017  -0.001  -0.001   0.039  -0.009  -0.001   0.036  -0.007
 -0.010   0.018  -0.012  -0.004   0.021   0.019  -0.005   0.016
  0.014   0.010  -0.010  -0.001   0.006   0.034  -0.001   0.002
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.002   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.014   0.001  -0.005
  0.002  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.006  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.006   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.941  15.988 -16.285  -0.039   0.062   0.048  -0.035   0.052
 15.988   3.750  -6.506   0.007  -0.015  -0.005   0.007  -0.012
-16.285  -6.506  15.806  -0.019  -0.001   0.039  -0.011   0.003
 -0.039   0.007  -0.019 -73.062  -0.006  -0.014 -63.705  -0.005
  0.062  -0.015  -0.001  -0.006 -73.012  -0.013  -0.005 -63.671
  0.048  -0.005   0.039  -0.014  -0.013 -73.062  -0.020  -0.012
 -0.035   0.007  -0.011 -63.705  -0.005  -0.020 -55.597  -0.004
  0.052  -0.012   0.003  -0.005 -63.671  -0.012  -0.004 -55.574
  0.044  -0.005   0.020  -0.020  -0.012 -63.701  -0.023  -0.011
 -0.032  -0.001   0.021   8.653  -0.002   0.062   5.075  -0.002
  0.045   0.003   0.025  -0.002   8.750   0.003  -0.002   5.176
  0.032  -0.007  -0.047   0.062   0.003   8.614   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.001   0.001   0.052  -0.024   0.001   0.046  -0.020
  0.029  -0.034   0.040   0.020   0.079  -0.022   0.017   0.071
 -0.016  -0.003  -0.000   0.001   0.013   0.055   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.003   0.002
 -0.042   0.015   0.089  -0.021  -0.001   0.029  -0.021  -0.001
  0.006  -0.001  -0.004  -0.046   0.019  -0.001  -0.038   0.018
 -0.073   0.018   0.068  -0.017  -0.058   0.017  -0.015  -0.050
  0.005  -0.000   0.016  -0.001  -0.011  -0.047  -0.001  -0.012
  0.016  -0.005  -0.028  -0.020  -0.000  -0.019  -0.017  -0.001
  0.096   0.049  -0.026   0.034   0.002  -0.019   0.030   0.002
 -0.005  -0.001  -0.001   0.019  -0.019   0.002   0.017  -0.017
  0.107   0.035  -0.012   0.018   0.018  -0.026   0.017   0.012
  0.006   0.010  -0.003   0.002   0.027   0.018   0.002   0.025
 -0.031  -0.015   0.006   0.032  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.001   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.004   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.000   0.006   0.016   0.004   0.007   0.022
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.005  -0.006  -0.003   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.011  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.057  -0.000   0.056  -0.238   0.055  -0.060   0.256  -0.060   0.001  -0.007   0.003   0.204  -0.006   0.128   0.055
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.057  -0.358  -0.530  -0.062   0.382   0.015   0.002  -0.009   0.099  -0.067   0.024  -0.007
  0.001  -0.238   0.001   0.057   2.217  -0.205  -0.062  -0.250   0.220   0.002   0.009  -0.006   0.004  -0.014   0.060   0.022
  0.001   0.055  -0.003  -0.358  -0.205   2.812   0.382   0.220  -0.890  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.035
  0.001  -0.060  -0.001  -0.530  -0.062   0.382   0.592   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.073  -0.026   0.007
 -0.001   0.256  -0.001  -0.062  -0.250   0.220   0.066   0.290  -0.237  -0.002  -0.008   0.007  -0.005   0.016  -0.066  -0.024
 -0.001  -0.060   0.002   0.382   0.220  -0.890  -0.408  -0.237   0.978   0.010   0.007  -0.025   0.199   0.005   0.080   0.038
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.099   0.004  -0.182  -0.108  -0.005   0.199   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.006   0.000  -0.067  -0.014  -0.004   0.073   0.016   0.005  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.024   0.060  -0.073  -0.026  -0.066   0.080   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.055  -0.000  -0.007   0.022  -0.035   0.007  -0.024   0.038  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.162   0.004   0.015   0.176  -0.005  -0.017  -0.006   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.002  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.007   0.008   0.004   0.008  -0.008  -0.000  -0.000   0.000   0.002   0.003   0.003  -0.010
 -0.000   0.009   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.000
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.015   0.010  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.023  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.004  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -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   0.001   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.580  -0.001  -0.116  -0.304   0.379   0.127   0.330  -0.413  -0.004  -0.009   0.012  -0.135  -0.012  -0.147   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.080  -0.055  -0.056   0.091   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.304   0.001   0.052   0.149  -0.169  -0.056  -0.158   0.184   0.002   0.005  -0.005   0.032  -0.008   0.002   0.037
  0.000   0.379  -0.001  -0.080  -0.169   0.238   0.091   0.183  -0.264  -0.002  -0.005   0.007  -0.089  -0.008  -0.094  -0.029
  0.000   0.127  -0.000  -0.055  -0.056   0.091   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.082   0.045  -0.033   0.003
 -0.000   0.330  -0.001  -0.056  -0.158   0.183   0.060   0.167  -0.199  -0.002  -0.005   0.006  -0.034   0.009  -0.002  -0.040
 -0.000  -0.413   0.001   0.091   0.184  -0.264  -0.103  -0.199   0.293   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.082  -0.034   0.097   0.003   0.001  -0.003   0.019   0.006   0.025  -0.003
 -0.000  -0.012   0.000  -0.041  -0.008  -0.008   0.045   0.009   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.147   0.001   0.030   0.002  -0.094  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.029   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.005   0.053   0.015   0.006  -0.058  -0.000  -0.000   0.002  -0.003  -0.003  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.006  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.002  -0.000   0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.001  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0092: real time      0.0093
    FORNL :  cpu time      0.2840: real time      0.2847
    STRESS:  cpu time      2.7594: real time      2.7660
    FORCOR:  cpu time      0.4255: real time      0.4265
    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   991.34210   991.34210   991.34210
  Ewald    3151.24358  -411.76029 -6128.63410  -401.27960   -15.05649 -1811.58251
  Hartree 25740.92581 22750.51279 17715.93327  -392.27077    -6.52554 -1747.31657
  E(xc)   -4579.92011 -4579.90424 -4578.72387    -0.05847     0.19535    -0.29005
  Local  -44266.89572-37723.95398-26975.94419   790.72773    19.96591  3560.56405
  n-local   441.87066   427.16881   416.50577     1.57141    -1.69449     2.18853
  augment  3754.94347  3756.06570  3759.81180     1.05208     0.01524    -0.82967
  Kinetic 14765.69613 14790.08745 14799.65259     0.13860     2.95744    -2.64174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79407    -0.44167    -0.05663    -0.11903    -0.14258     0.09204
  in kB      -0.55099    -0.30646    -0.03929    -0.08259    -0.09894     0.06386
  external pressure =       -0.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.03
      direct lattice vectors                 reciprocal lattice vectors
    13.898786469  0.138362774  0.032808302     0.071532143  0.041809409  0.000156886
    -6.826176178 11.679351997 -0.100669952    -0.000849079  0.085130774  0.000677851
     0.034600229 -0.112268117 14.143004303    -0.000171981  0.000508974  0.070710796

  length of vectors
    13.899513875 13.528269613 14.143492215     0.082854685  0.085137707  0.070712837


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.156E+03 0.468E+03   -.267E+03 0.154E+03 -.458E+03   0.377E+01 0.174E+01 -.995E+01
   0.199E+03 -.659E+02 0.327E+03   -.198E+03 0.702E+02 -.320E+03   -.124E+01 -.433E+01 -.703E+01
   -.595E+02 -.265E+03 -.210E+03   0.624E+02 0.274E+03 0.217E+03   -.301E+01 -.927E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.507E+00 -.238E+01 -.135E+01
   0.258E+03 0.189E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.183E+01 0.242E+01 0.182E+01
   -.283E+02 -.296E+03 -.221E+03   0.262E+02 0.296E+03 0.221E+03   0.212E+01 0.245E+00 -.208E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.190E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.124E+03 -.588E+03 -.256E+03   0.942E+01 -.361E+01 -.819E+01
   -.346E+02 0.333E+03 0.287E+03   0.353E+02 -.332E+03 -.285E+03   -.644E+00 -.651E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.478E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.735E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.506E+01
   -.266E+03 0.127E+01 -.280E+03   0.266E+03 -.470E+01 0.273E+03   0.414E+00 0.341E+01 0.729E+01
   0.291E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.359E+01 -.395E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.515E+01 -.122E+01 -.686E+00
   -.497E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.150E+01 0.289E+01 0.368E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.167E+01 0.603E+01 0.119E+00
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.472E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.280E+00 0.114E+01 0.565E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.825E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.745E+02   -.359E+03 0.254E+03 -.807E+02   0.662E+00 -.669E+01 0.602E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.140E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.612E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.449E+01 0.895E+00 0.406E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.598E+00 -.578E+01 0.520E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.492E+01 0.252E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.129E+03   -.441E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.297E+00 -.183E+00 -.297E+01
   0.191E+03 -.823E+02 0.816E+02   -.192E+03 0.828E+02 -.875E+02   0.992E+00 -.593E+00 0.590E+01
   -.723E+02 0.764E+02 -.862E+02   0.741E+02 -.746E+02 0.918E+02   -.188E+01 -.184E+01 -.585E+01
   -.130E+03 0.915E+02 -.143E+03   0.130E+03 -.910E+02 0.142E+03   0.251E+00 -.536E+00 0.123E+01
   -.538E+02 0.103E+03 -.112E+03   0.540E+02 -.104E+03 0.111E+03   -.144E+00 0.997E+00 0.167E+01
   0.713E+02 0.135E+03 0.564E+02   -.751E+02 -.135E+03 -.540E+02   0.397E+01 0.566E+00 -.260E+01
   -.934E+02 -.489E+02 0.839E+02   0.902E+02 0.532E+02 -.821E+02   0.340E+01 -.447E+01 -.186E+01
   -.126E+03 -.436E+02 0.102E+03   0.131E+03 0.412E+02 -.101E+03   -.556E+01 0.247E+01 -.110E+01
   -.171E+03 -.163E+03 0.498E+02   0.173E+03 0.165E+03 -.506E+02   -.168E+01 -.243E+01 0.788E+00
   0.622E+02 -.683E+02 0.129E+03   -.617E+02 0.626E+02 -.134E+03   -.467E+00 0.598E+01 0.512E+01
   0.868E+02 0.702E+02 -.432E+02   -.849E+02 -.714E+02 0.471E+02   -.194E+01 0.129E+01 -.408E+01
   -.105E+03 0.215E+03 -.165E+03   0.138E+03 -.217E+03 0.171E+03   -.337E+02 0.116E+01 -.595E+01
   -.202E+03 0.220E+03 -.946E+02   0.218E+03 -.236E+03 0.917E+02   -.167E+02 0.169E+02 0.289E+01
   0.633E+02 -.136E+03 -.254E+03   -.446E+02 0.146E+03 0.277E+03   -.186E+02 -.103E+02 -.234E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.339E+03   -.214E+02 0.532E+01 0.227E+02
   0.223E+03 0.616E+02 0.296E+03   -.227E+03 -.494E+02 -.324E+03   0.426E+01 -.123E+02 0.276E+02
   0.273E+02 -.885E+02 -.365E+03   -.322E+01 0.101E+03 0.386E+03   -.242E+02 -.121E+02 -.213E+02
   -.106E+03 -.113E+03 0.273E+03   0.136E+03 0.951E+02 -.281E+03   -.302E+02 0.182E+02 0.793E+01
   -.900E+02 -.246E+03 -.234E+03   0.102E+03 0.263E+03 0.241E+03   -.121E+02 -.171E+02 -.633E+01
   0.180E+03 -.215E+03 0.142E+03   -.197E+03 0.232E+03 -.140E+03   0.175E+02 -.168E+02 -.199E+01
   -.156E+03 -.184E+00 0.201E+03   0.153E+03 0.127E+02 -.205E+03   0.306E+01 -.124E+02 0.331E+01
   -.162E+03 -.906E+02 -.319E+03   0.166E+03 0.778E+02 0.338E+03   -.381E+01 0.128E+02 -.190E+02
   0.115E+03 -.356E+02 0.346E+03   -.996E+02 0.193E+02 -.370E+03   -.157E+02 0.164E+02 0.243E+02
   0.807E+02 0.111E+03 -.296E+03   -.102E+03 -.955E+02 0.319E+03   0.215E+02 -.154E+02 -.235E+02
   -.257E+02 0.141E+03 0.262E+03   -.658E+00 -.153E+03 -.279E+03   0.264E+02 0.128E+02 0.173E+02
   0.479E+02 0.133E+03 -.398E+03   -.687E+02 -.125E+03 0.423E+03   0.208E+02 -.736E+01 -.250E+02
   -.193E+03 0.141E+03 0.282E+03   0.188E+03 -.155E+03 -.300E+03   0.458E+01 0.143E+02 0.179E+02
   0.118E+03 0.150E+03 -.309E+03   -.138E+03 -.140E+03 0.328E+03   0.206E+02 -.101E+02 -.196E+02
   -.641E+02 -.797E+02 0.330E+03   0.465E+02 0.696E+02 -.354E+03   0.177E+02 0.101E+02 0.247E+02
   -.803E+02 -.261E+03 -.229E+02   0.712E+02 0.272E+03 0.277E+02   0.909E+01 -.108E+02 -.475E+01
   -.690E+02 -.202E+03 -.111E+03   0.662E+02 0.208E+03 0.121E+03   0.281E+01 -.623E+01 -.977E+01
   0.365E+03 -.492E+02 0.234E+03   -.393E+03 0.356E+02 -.244E+03   0.281E+02 0.136E+02 0.975E+01
   -.145E+03 0.370E+03 -.300E+02   0.170E+03 -.387E+03 0.424E+02   -.255E+02 0.171E+02 -.124E+02
   -.365E+03 -.276E+03 -.422E+02   0.377E+03 0.301E+03 0.566E+02   -.117E+02 -.255E+02 -.144E+02
   0.361E+03 0.409E+02 0.562E+02   -.388E+03 -.640E+02 -.517E+02   0.268E+02 0.232E+02 -.451E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.249E+03 -.175E+03   -.378E+02 0.534E+01 0.523E+01
   0.463E+03 -.461E+02 -.182E+03   -.485E+03 0.448E+02 0.196E+03   0.218E+02 0.134E+01 -.133E+02
   -.952E+01 0.437E+03 -.123E+03   0.285E+02 -.455E+03 0.146E+03   -.190E+02 0.179E+02 -.235E+02
   0.806E+02 -.386E+03 0.218E+02   -.103E+03 0.402E+03 -.384E+02   0.227E+02 -.157E+02 0.166E+02
   -.369E+03 0.834E+02 0.285E+02   0.394E+03 -.704E+02 -.425E+02   -.255E+02 -.130E+02 0.139E+02
   0.244E+03 -.348E+03 -.675E+02   -.278E+03 0.363E+03 0.640E+02   0.347E+02 -.150E+02 0.354E+01
   0.473E+02 -.334E+03 0.134E+03   -.715E+02 0.347E+03 -.157E+03   0.243E+02 -.134E+02 0.235E+02
   -.330E+03 -.151E+03 -.236E+03   0.350E+03 0.183E+03 0.243E+03   -.195E+02 -.328E+02 -.686E+01
   -.372E+03 0.366E+02 -.625E+02   0.400E+03 -.177E+02 0.528E+02   -.276E+02 -.190E+02 0.965E+01
   0.327E+03 0.314E+03 -.141E+03   -.331E+03 -.346E+03 0.140E+03   0.410E+01 0.319E+02 0.125E+01
   0.524E+02 0.210E+03 0.128E+03   -.507E+02 -.216E+03 -.136E+03   -.169E+01 0.573E+01 0.797E+01
   0.241E+02 0.229E+03 0.183E+03   -.456E+02 -.223E+03 -.184E+03   0.217E+02 -.631E+01 0.148E+00
   -.955E+02 -.212E+03 -.387E+03   0.106E+03 0.220E+03 0.406E+03   -.107E+02 -.722E+01 -.199E+02
   -.745E+02 -.308E+03 -.376E+03   0.772E+02 0.322E+03 0.396E+03   -.269E+01 -.137E+02 -.203E+02
   0.175E+03 0.148E+03 -.289E+03   -.201E+03 -.131E+03 0.313E+03   0.270E+02 -.167E+02 -.240E+02
   -.842E+01 0.194E+03 0.300E+03   -.162E+02 -.203E+03 -.325E+03   0.247E+02 0.866E+01 0.245E+02
   -.309E+02 -.224E+03 0.377E+03   0.375E+02 0.223E+03 -.408E+03   -.672E+01 0.115E+01 0.308E+02
   0.373E+02 0.232E+03 -.452E+03   -.417E+02 -.230E+03 0.483E+03   0.445E+01 -.164E+01 -.316E+02
   0.546E+02 0.314E+03 0.404E+03   -.575E+02 -.328E+03 -.422E+03   0.283E+01 0.136E+02 0.176E+02
   0.268E+03 -.485E+01 -.276E+03   -.275E+03 -.193E+02 0.299E+03   0.626E+01 0.243E+02 -.231E+02
   -.132E+03 -.121E+03 0.347E+03   0.151E+03 0.975E+02 -.368E+03   -.190E+02 0.237E+02 0.209E+02
   -.306E+03 -.261E+03 0.354E+03   0.327E+03 0.252E+03 -.381E+03   -.216E+02 0.942E+01 0.273E+02
   0.472E+01 -.184E+03 -.406E+03   0.196E+02 0.188E+03 0.433E+03   -.244E+02 -.378E+01 -.269E+02
   0.108E+03 0.426E+03 0.458E+03   -.118E+03 -.439E+03 -.481E+03   0.102E+02 0.130E+02 0.225E+02
   0.220E+03 -.502E+02 0.276E+03   -.218E+03 0.749E+02 -.290E+03   -.270E+01 -.248E+02 0.142E+02
   -.177E+03 0.475E+02 -.319E+03   0.175E+03 -.699E+02 0.343E+03   0.133E+01 0.224E+02 -.242E+02
   0.359E+03 -.125E+03 0.269E+03   -.357E+03 0.151E+03 -.284E+03   -.104E+01 -.270E+02 0.142E+02
   0.178E+03 0.893E+02 0.355E+03   -.176E+03 -.779E+02 -.373E+03   -.273E+01 -.113E+02 0.185E+02
   -.169E+03 0.155E+02 -.315E+03   0.160E+03 -.395E+02 0.329E+03   0.892E+01 0.242E+02 -.142E+02
   -.274E+03 0.814E+02 -.318E+03   0.273E+03 -.106E+03 0.330E+03   0.985E+00 0.250E+02 -.120E+02
   0.183E+03 -.382E+03 0.174E+02   -.194E+03 0.403E+03 -.136E+02   0.105E+02 -.205E+02 -.386E+01
   0.158E+03 -.449E+03 0.554E+02   -.162E+03 0.471E+03 -.587E+02   0.480E+01 -.226E+02 0.331E+01
   0.756E+02 0.213E+03 -.417E+02   -.735E+02 -.221E+03 0.191E+02   -.209E+01 0.795E+01 0.227E+02
   -.127E+03 0.823E+01 -.197E+03   0.122E+03 -.105E+02 0.193E+03   0.549E+01 0.224E+01 0.406E+01
   0.163E+03 0.255E+03 -.146E+03   -.169E+03 -.253E+03 0.120E+03   0.559E+01 -.205E+01 0.258E+02
   0.340E+03 0.324E+03 0.109E+03   -.358E+03 -.338E+03 -.119E+03   0.181E+02 0.142E+02 0.105E+02
   -.321E+03 -.545E+02 -.281E+02   0.343E+03 0.662E+02 0.565E+01   -.220E+02 -.117E+02 0.225E+02
   -.405E+03 -.735E+02 -.102E+03   0.421E+03 0.856E+02 0.795E+02   -.157E+02 -.122E+02 0.226E+02
   0.114E+03 -.350E+03 -.117E+03   -.120E+03 0.367E+03 0.905E+02   0.575E+01 -.167E+02 0.267E+02
   0.310E+03 0.687E+02 0.495E+02   -.326E+03 -.818E+02 -.241E+02   0.164E+02 0.131E+02 -.255E+02
   -.879E+02 0.232E+03 0.335E+02   0.936E+02 -.238E+03 -.788E+01   -.573E+01 0.599E+01 -.257E+02
   0.384E+03 0.514E+02 0.112E+03   -.398E+03 -.592E+02 -.107E+03   0.147E+02 0.793E+01 -.519E+01
   0.308E+03 -.140E+02 0.622E+02   -.340E+03 0.154E+02 -.658E+02   0.321E+02 -.146E+01 0.372E+01
   -.262E+03 0.457E+03 -.714E+02   0.273E+03 -.481E+03 0.799E+02   -.105E+02 0.244E+02 -.866E+01
   -.216E+03 0.500E+03 -.104E+03   0.225E+03 -.521E+03 0.112E+03   -.811E+01 0.215E+02 -.813E+01
   -.181E+03 -.197E+03 0.836E+02   0.193E+03 0.200E+03 -.593E+02   -.125E+02 -.307E+01 -.245E+02
   -.172E+03 -.268E+03 0.822E+02   0.178E+03 0.285E+03 -.591E+02   -.613E+01 -.167E+02 -.232E+02
   -.109E+03 -.257E+03 -.257E+02   0.103E+03 0.253E+03 0.458E+02   0.529E+01 0.479E+01 -.202E+02
 -----------------------------------------------------------------------------------------------
   -.206E+02 -.110E+02 0.347E+02   -.441E-12 0.767E-12 -.931E-12   0.205E+02 0.108E+02 -.357E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93431      4.01212      3.24623        -0.031264      0.008649      0.092695
     -1.32770      2.57170     12.48030        -0.056555     -0.020597     -0.003847
     12.29135      2.84773      1.43824        -0.068820     -0.054289      0.050126
      3.11596      7.69657      7.81375        -0.005373      0.032917      0.017850
      4.02423      3.86529      6.26578        -0.052638      0.004729      0.031206
     -1.26835     10.38610     10.93970        -0.013100     -0.009787      0.108598
      5.21959      9.13004      1.39331         0.037476     -0.027215     -0.040458
      8.38012      1.34187      3.03118        -0.016947     -0.043794     -0.098396
      8.66632      8.88506     12.74465         0.006023      0.034383      0.078574
     -3.75328     11.37813     12.79131         0.066484     -0.028585      0.012433
      5.59738      8.82804     12.50426         0.013378      0.004420     -0.001647
      8.39073      9.17850      1.52566        -0.075421     -0.018604     -0.022602
      1.49918      2.70927      1.65050        -0.059357      0.019782     -0.133561
     -1.39950      5.14317      7.67601        -0.017703     -0.016913     -0.049388
      9.89020      4.12613      3.18580        -0.057505     -0.045659     -0.036424
      5.37895      1.32015      3.05118        -0.284543      0.068822     -0.035124
      1.71537      5.07578     10.98323        -0.075269      0.027455     -0.015261
      8.64503      1.15717      6.10188         0.086367      0.169897      0.271549
     -1.40172     10.49387      7.88303        -0.083178      0.056258     -0.064119
      5.33022      6.71446      3.21541         0.011290      0.012904     -0.141313
      1.75577     10.46361     10.92857        -0.012622     -0.001910      0.019212
     -2.77003      7.76570     10.82962         0.027034      0.001070     -0.018576
      8.57518      6.48187      6.40581        -0.093351      0.037897     -0.066083
     -1.36586      5.07040     10.89756        -0.012914      0.013119      0.082121
      5.58156      1.34468      6.28266        -0.013624     -0.032780     -0.032788
      5.51175      6.57817      6.42812        -0.030297      0.024563      0.006777
     -2.96081      7.74182      7.69483         0.003726     -0.034170      0.025785
      3.72846      3.98564      3.14807         0.104809     -0.030940     -0.164726
      3.20260      7.75147     10.97911        -0.000472      0.059325     -0.021283
     10.19096      3.92600      6.30896        -0.004041     -0.090486     -0.002165
      3.00849      0.03253      1.81239         0.092189     -0.017145     -0.005377
      1.69341      5.04937      7.73008         0.015836     -0.071875     -0.012273
      1.71817     10.31225      7.71083         0.020303      0.033956      0.039284
      1.76128      2.50027     12.60890         0.036594     -0.039469      0.035703
      8.38069      6.70511      3.19736         0.015874     -0.039372      0.017285
     11.03545      0.01127     12.41497         0.048615      0.001128      0.027235
     10.76686      0.23413      1.27976         0.003865      0.066256      0.016903
     11.96312      1.17284      1.42712        -0.110716     -0.043361      0.025213
     -1.37060      8.76541     10.77148         0.003190      0.010795     -0.017768
      0.05120      5.27279     11.43501         0.096893     -0.012162     -0.005617
     -1.92707      6.70859      7.16515        -0.023889      0.034422      0.005453
      2.25714      6.42675      7.24223        -0.049874     -0.021008      0.005165
      7.02742      1.54802      6.70471        -0.028720     -0.064840     -0.015399
      5.18995     10.57766     12.19307         0.027153     -0.068285      0.006348
      6.71133      9.61874      1.60779         0.086033      0.038435      0.005734
     -5.13025     10.36948     12.83524        -0.012646     -0.057274      0.011690
      8.61385      2.94488      3.03801         0.057784      0.151127     -0.114785
      4.89838      5.16592      6.70161         0.004723      0.054981      0.027096
      4.57296      2.85876      2.56414         0.046042      0.111725      0.069589
      2.34210      8.88771     11.47237         0.024503     -0.031567      0.008691
      0.26513     10.07935      7.37087         0.030788      0.000880     -0.006738
      9.19930      4.93159      6.92025         0.012170      0.030375      0.016820
      0.23951      2.28274     12.21239        -0.023211     -0.011536     -0.034085
      2.05075      1.17796      2.19380         0.029634     -0.160625      0.037987
      6.96030      6.42229      2.63986        -0.030828     -0.075507     -0.022808
     11.16135      3.57710      2.21808        -0.021947     -0.026832      0.007522
     -2.36892     10.94085     11.94044         0.013160     -0.019049     -0.027898
     -1.86978      3.67691     11.42528         0.027481     -0.037359      0.028705
     11.53344      4.01296      7.04491         0.044349      0.037330      0.013490
      4.64808      7.54377      7.30893         0.090817     -0.028221     -0.062699
      4.95872      0.10996      6.87764         0.036049     -0.028371      0.030152
      4.66034      7.93929     11.27271         0.004837     -0.010759      0.008627
      4.68466      8.11472      2.50390        -0.025396      0.034359      0.023498
      4.22698      0.07353      2.74151        -0.017287     -0.010877     -0.018044
     -4.26609      7.60742      6.89500         0.008873     -0.000130      0.008259
      2.27808      3.65290     11.75383         0.012521      0.017896     -0.030299
      2.31078      3.92516      2.62259         0.118208      0.018763      0.036166
      3.00341     11.62353     11.42885        -0.091971     -0.025043     -0.051058
      8.80180      8.11410      2.88751        -0.041665      0.013217     -0.033138
      2.34327     11.47959      6.98337        -0.047559     -0.034148     -0.033046
      2.60307      3.97135      7.08833        -0.014729      0.069969      0.004996
     -4.12549      8.19380     11.70471         0.010423      0.005948      0.004116
      9.51085      0.75677      1.92874         0.102633     -0.044361     -0.041717
     -0.16113      2.87909      1.97464         0.040376     -0.026755      0.022843
      0.21328     10.79091     11.47529         0.027106     -0.004090      0.002330
     -2.30019      6.12230     11.39063         0.017124     -0.032700     -0.012215
      0.30040      4.89782      7.19563         0.037477      0.033806      0.019187
      2.50479      9.03506      7.18126        -0.041106      0.037409      0.004669
      4.76230      2.57397      6.86487         0.031784     -0.046170     -0.019581
      7.20176      8.50557     12.17120        -0.016926      0.005098     -0.021246
      4.25625     10.53516      1.67449        -0.085275      0.085712      0.005947
      2.49845      1.26211     12.24018        -0.024754      0.049203     -0.017982
      9.33190      5.67089      2.60233         0.037171      0.000594     -0.013504
      6.89839      6.63329      6.99829         0.059497      0.008802     -0.009889
      6.94342      1.00163      2.43816         0.116431     -0.026391     -0.074072
     -2.40433      9.13367      7.45680         0.016442      0.025446      0.010502
      2.68632      6.41599     11.47605        -0.017118     -0.045750      0.033748
      4.25817      5.37324      2.88587         0.004578     -0.008465     -0.016404
     11.74093      1.35309     12.14122         0.068606      0.095856      0.012963
     -4.52465     10.40366      1.92730         0.028289      0.074769     -0.002714
      9.67051      2.50975      6.49055        -0.078212     -0.123929     -0.033534
     -1.65147      3.00512     13.96719         0.019146     -0.029222     -0.106157
     -1.44841     11.05103      9.46616         0.010950      0.025390     -0.039463
     -1.32039      4.93683      9.38845         0.014502      0.011161      0.024436
      3.05468      7.68222      9.40248        -0.024096     -0.008622      0.081179
      5.41048      1.39700      4.79391         0.021436     -0.063591      0.170288
      4.88340      8.57027     14.04813         0.006035      0.014009     -0.045275
      3.50213      0.25611      0.39009        -0.033650      0.003325      0.030365
     10.42743      4.26668      4.84349        -0.016964     -0.039204      0.025890
      5.33644      6.95666      4.99112        -0.022372      0.031255      0.065299
     -3.25116      7.43437      9.14819         0.012724      0.009677     -0.035011
      1.82071      4.94749      9.22581        -0.008792      0.025219      0.039583
      3.61624      3.78691      4.72060        -0.045106      0.054992      0.038770
     10.42582      0.09143     13.88465        -0.018393     -0.007050      0.119888
      8.82055      8.37363      0.08544        -0.022074      0.020111     -0.034660
      8.70442      0.70267      4.45665         0.028485     -0.021702     -0.106585
      1.99749     10.39978      9.19087        -0.031025     -0.014097     -0.059190
      1.81659      2.88623     14.07499        -0.022944     -0.028500      0.047593
      8.33451      6.52250      4.71445         0.037954      0.041556      0.053864
 -----------------------------------------------------------------------------------
    total drift:                               -0.130440     -0.175200     -0.962143


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33441800 eV

  energy  without entropy=    -1005.33441800  energy(sigma->0) =    -1005.33441800
 
 d Force = 0.1206918E-01[-0.394E-02, 0.281E-01]  d Energy = 0.1881606E-01-0.675E-02
 d Force =-0.2574463E+02[-0.255E+02,-0.259E+02]  d Ewald  =-0.2554715E+02-0.197E+00


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


    POTLOK:  cpu time      2.3247: real time      2.3302


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


 stress matrix after NEB project (eV)
     -0.79407     -0.11928      0.09204
     -0.11903     -0.44167     -0.14270
      0.09147     -0.14258     -0.05663
  FORCES: max atom, RMS     0.331757    0.092261
  FORCE total and by dimension    0.963236    0.284543
  Stress total and by dimension    0.956429    0.794074
 Conjugate gradient step on ions:
 trial-energy change:   -0.018816  1 .order   -0.012219   -0.028400    0.003961
  (g-gl).g = 0.664E-01      g.g   = 0.639E-01  gl.gl    = 0.702E-01
 g(Force)  = 0.617E-01   g(Stress)= 0.219E-02 ortho     =-0.347E-02
 gamma     =   0.94566
 trial     =   0.46877
 opt step  =   0.44212  (harmonic =   0.41139) maximal distance =0.02405238
 next E    = -1005.334529   (d E  =  -0.01893)


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


    WAVPRE:  cpu time      0.0199: real time      0.0202
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46613.54 KBytes
  max/ min on nodes  :       1743.80       1027.15

    ORTHCH:  cpu time      0.1951: real time      0.1955
    POTLOK:  cpu time      2.3848: real time      2.3905
    EDDIAG:  cpu time      0.5120: real time      0.5132
     LOOP+:  cpu time    173.8350: real time    174.2684


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




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


    TRIAL :  cpu time      3.1043: real time      3.1117
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1117: real time      3.1191

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) : 0.6639767E-03  (-0.8856810E-02)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2113732 magnetization       0.0269429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66206.03062377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37657925
  PAW double counting   =     84683.07003757   -92116.55412415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57287715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33374712 eV

  energy without entropy =    -1005.33374712  energy(sigma->0) =    -1005.33374712


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




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


    TRIAL :  cpu time      3.1808: real time      3.1883
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1822: real time      3.1897

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.1881088E-03  (-0.1881082E-03)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2113732 magnetization       0.0269429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66206.03062377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37657925
  PAW double counting   =     84683.07003757   -92116.55412415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57306526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33393523 eV

  energy without entropy =    -1005.33393523  energy(sigma->0) =    -1005.33393523


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




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


    TRIAL :  cpu time      2.4467: real time      2.4525
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4480: real time      2.4538

 eigenvalue-minimisations  :  2290
 total energy-change (2. order) :-0.1033119E-04  (-0.1033195E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2113732 magnetization       0.0269429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66206.03062377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37657925
  PAW double counting   =     84683.07003757   -92116.55412415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57307559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33394556 eV

  energy without entropy =    -1005.33394556  energy(sigma->0) =    -1005.33394556


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




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


    TRIAL :  cpu time      2.1620: real time      2.1671
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1631: real time      2.1685

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.8973293E-06  (-0.8972745E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2113732 magnetization       0.0269429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66206.03062377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37657925
  PAW double counting   =     84683.07003757   -92116.55412415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57307649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33394645 eV

  energy without entropy =    -1005.33394645  energy(sigma->0) =    -1005.33394645


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




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


    TRIAL :  cpu time      1.9037: real time      1.9082
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1857: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time      2.0906: real time      2.0957

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.2113957E-06  (-0.2117216E-06)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2130373 magnetization       0.0269333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66206.03062377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37657925
  PAW double counting   =     84683.07003757   -92116.55412415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57307670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33394667 eV

  energy without entropy =    -1005.33394667  energy(sigma->0) =    -1005.33394667


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




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


    POTLOK:  cpu time      0.5449: real time      0.5462
    SETDIJ:  cpu time      1.8012: real time      1.8061
    TRIAL :  cpu time      1.9085: real time      1.9133
    CORREC:  cpu time      3.2632: real time      3.2712
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.6612: real time      7.6808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1692187E-03  (-0.8597690E-05)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2122816 magnetization       0.0269437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66205.96783168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34330622
  PAW double counting   =     84684.28599768   -92117.98161454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.39089627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33377745 eV

  energy without entropy =    -1005.33377745  energy(sigma->0) =    -1005.33377745


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




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


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.8409: real time      1.8453
    TRIAL :  cpu time      1.8431: real time      1.8477
    CORREC:  cpu time      2.6989: real time      2.7053
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      6.9976: real time      7.0146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159502E-04  ( 0.1969130E-04)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2123184 magnetization       0.0270166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66205.84452710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33951332
  PAW double counting   =     84684.07111773   -92117.69109373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.58606041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33378904 eV

  energy without entropy =    -1005.33378904  energy(sigma->0) =    -1005.33378904


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




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


    POTLOK:  cpu time      0.5246: real time      0.5259
    SETDIJ:  cpu time      1.8364: real time      1.8407
    TRIAL :  cpu time      1.8532: real time      1.8578
    CORREC:  cpu time      3.2036: real time      3.2115
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      7.5867: real time      7.6057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3012388E-04  (-0.9371031E-05)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2127834 magnetization       0.0268823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66205.91612257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34725604
  PAW double counting   =     84683.78464226   -92117.39258827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.53426777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33381917 eV

  energy without entropy =    -1005.33381917  energy(sigma->0) =    -1005.33381917


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




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


    POTLOK:  cpu time      0.4757: real time      0.4768
    SETDIJ:  cpu time      1.8575: real time      1.8618
    TRIAL :  cpu time      1.8474: real time      1.8520
    CORREC:  cpu time      3.2460: real time      3.2539
    CHARGE:  cpu time      0.1799: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time      7.6073: real time      7.6262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3604233E-05  (-0.1522634E-04)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2128687 magnetization       0.0269203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66205.90692240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35015406
  PAW double counting   =     84683.55679379   -92117.16859710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54251226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33382277 eV

  energy without entropy =    -1005.33382277  energy(sigma->0) =    -1005.33382277


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5187: real time      0.5199
    SETDIJ:  cpu time      1.8959: real time      1.9030
    TRIAL :  cpu time      1.9411: real time      1.9479
    CORREC:  cpu time      3.2931: real time      3.3011
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.7933: real time      7.8171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1474272E-04  (-0.2593417E-05)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2127889 magnetization       0.0269915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66205.92494578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35128907
  PAW double counting   =     84683.55814056   -92117.17742677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.51815575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33383751 eV

  energy without entropy =    -1005.33383751  energy(sigma->0) =    -1005.33383751


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8480: real time      1.8524
    TRIAL :  cpu time      1.8463: real time      1.8509
    CORREC:  cpu time      3.2231: real time      3.2309
    EDDIAG:  cpu time      0.5636: real time      0.5649
    CHARGE:  cpu time      0.1779: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      8.1189: real time      8.1390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2533721E-05  (-0.3766117E-05)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2128311 magnetization       0.0270508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34677349
  Ewald energy   TEWEN  =     -3390.24635395
  -Hartree energ DENC   =    -66205.91355240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35217396
  PAW double counting   =     84683.49044264   -92117.09978683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54037856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33384005 eV

  energy without entropy =    -1005.33384005  energy(sigma->0) =    -1005.33384005


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


  average scaling for gradient   0.6576


 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 -86.3721       2 -54.2685       3 -52.8173       4 -55.0006       5 -54.9875
       6 -50.7426       7 -51.9597       8 -52.7249       9 -50.2802      10-103.8839
      11-104.7604      12-103.9991      13-105.2940      14-106.1975      15-105.1269
      16-105.3973      17-106.4546      18-105.6997      19-105.1686      20-105.6432
      21-105.4847      22-104.1714      23-105.9464      24 -85.3715      25 -85.3532
      26 -86.3683      27 -84.6371      28 -85.4960      29 -85.6017      30 -84.9207
      31 -83.9434      32 -86.6283      33 -85.5302      34 -85.2192      35 -84.4859
      36 -86.1277      37 -86.3595      38-126.5045      39-122.8875      40-125.6939
      41-125.1283      42-127.4425      43-125.4717      44-125.7019      45-123.3732
      46-122.4879      47-124.7807      48-127.2610      49-125.4960      50-125.5593
      51-125.4812      52-125.2035      53-126.4020      54-124.4777      55-125.0740
      56-124.2182      57-122.6794      58-126.4219      59-125.2409      60-127.1752
      61-125.2439      62-125.3731      63-123.7253      64-124.3158      65-124.9958
      66-125.5229      67-125.2576      68-125.8468      69-124.3815      70-125.5154
      71-127.2344      72-122.5459      73-126.5210      74-124.1798      75-123.1269
      76-125.0025      77-126.3607      78-126.7785      79-126.6411      80-122.6822
      81-126.1801      82-124.8152      83-124.7637      84-126.0950      85-124.1014
      86-124.9188      87-125.8298      88-125.5163      89-126.9221      90-124.1621
      91-125.2132      92-125.6674      93-123.0266      94-125.7114      95-126.9959
      96-125.3887      97-123.6376      98-124.1025      99-125.1002     100-126.1031
     101-124.5780     102-126.5934     103-126.8252     104-127.4008     105-122.2939
     106-124.2858     107-125.6191     108-125.3967     109-125.0246
 
 
 
 E-fermi :   1.9007     XC(G=0):  -6.6192     alpha+bet : -6.0905

 Fermi energy:         1.9006660081

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9491      1.00000
      2    -140.9454      1.00000
      3    -140.2183      1.00000
      4    -138.7486      1.00000
      5    -138.6635      1.00000
      6    -137.8900      1.00000
      7    -136.6764      1.00000
      8    -136.2125      1.00000
      9    -113.7072      1.00000
     10    -107.2783      1.00000
     11    -107.0218      1.00000
     12    -106.7696      1.00000
     13    -106.5249      1.00000
     14    -106.4696      1.00000
     15    -106.3039      1.00000
     16    -106.2207      1.00000
     17    -106.1170      1.00000
     18    -105.9926      1.00000
     19    -105.9506      1.00000
     20    -105.5838      1.00000
     21    -104.9945      1.00000
     22    -104.8220      1.00000
     23    -104.7069      1.00000
     24     -95.1877      1.00000
     25     -95.1842      1.00000
     26     -95.1723      1.00000
     27     -95.1681      1.00000
     28     -95.1444      1.00000
     29     -95.1439      1.00000
     30     -94.4564      1.00000
     31     -94.4402      1.00000
     32     -94.4114      1.00000
     33     -93.0219      1.00000
     34     -92.9608      1.00000
     35     -92.9432      1.00000
     36     -92.9048      1.00000
     37     -92.8623      1.00000
     38     -92.8335      1.00000
     39     -92.1851      1.00000
     40     -92.0712      1.00000
     41     -92.0650      1.00000
     42     -90.9011      1.00000
     43     -90.8919      1.00000
     44     -90.8817      1.00000
     45     -90.4326      1.00000
     46     -90.4276      1.00000
     47     -90.4173      1.00000
     48     -69.6422      1.00000
     49     -69.6253      1.00000
     50     -69.5877      1.00000
     51     -67.0372      1.00000
     52     -67.0016      1.00000
     53     -66.9836      1.00000
     54     -66.7818      1.00000
     55     -66.7376      1.00000
     56     -66.7322      1.00000
     57     -66.5253      1.00000
     58     -66.4945      1.00000
     59     -66.4762      1.00000
     60     -66.2775      1.00000
     61     -66.2561      1.00000
     62     -66.2405      1.00000
     63     -66.2264      1.00000
     64     -66.1992      1.00000
     65     -66.1543      1.00000
     66     -66.0660      1.00000
     67     -66.0608      1.00000
     68     -65.9934      1.00000
     69     -65.9716      1.00000
     70     -65.9530      1.00000
     71     -65.9019      1.00000
     72     -65.8626      1.00000
     73     -65.8529      1.00000
     74     -65.8220      1.00000
     75     -65.7563      1.00000
     76     -65.7303      1.00000
     77     -65.6917      1.00000
     78     -65.6811      1.00000
     79     -65.6749      1.00000
     80     -65.6645      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7677      1.00000
     85     -64.7326      1.00000
     86     -64.6672      1.00000
     87     -64.5890      1.00000
     88     -64.5497      1.00000
     89     -64.5119      1.00000
     90     -64.4818      1.00000
     91     -64.4382      1.00000
     92     -64.3841      1.00000
     93     -26.1206      1.00000
     94     -26.0541      1.00000
     95     -25.6935      1.00000
     96     -25.2113      1.00000
     97     -25.0682      1.00000
     98     -24.9846      1.00000
     99     -24.9056      1.00000
    100     -24.8655      1.00000
    101     -24.7301      1.00000
    102     -24.5631      1.00000
    103     -24.2434      1.00000
    104     -24.1953      1.00000
    105     -23.8876      1.00000
    106     -23.8647      1.00000
    107     -23.7969      1.00000
    108     -23.7520      1.00000
    109     -23.6733      1.00000
    110     -23.4009      1.00000
    111     -23.3418      1.00000
    112     -23.2911      1.00000
    113     -23.2029      1.00000
    114     -23.1617      1.00000
    115     -23.1493      1.00000
    116     -23.1096      1.00000
    117     -23.0099      1.00000
    118     -22.9524      1.00000
    119     -22.8742      1.00000
    120     -22.8265      1.00000
    121     -22.8155      1.00000
    122     -22.5984      1.00000
    123     -22.5385      1.00000
    124     -22.4252      1.00000
    125     -22.3542      1.00000
    126     -22.2695      1.00000
    127     -22.2463      1.00000
    128     -22.2143      1.00000
    129     -22.1898      1.00000
    130     -22.1114      1.00000
    131     -22.0825      1.00000
    132     -22.0302      1.00000
    133     -21.9676      1.00000
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    135     -21.9170      1.00000
    136     -21.8317      1.00000
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    138     -21.7563      1.00000
    139     -21.7250      1.00000
    140     -21.5638      1.00000
    141     -21.5443      1.00000
    142     -21.5283      1.00000
    143     -21.4837      1.00000
    144     -21.4012      1.00000
    145     -21.2680      1.00000
    146     -21.2554      1.00000
    147     -21.0215      1.00000
    148     -20.9210      1.00000
    149     -20.8703      1.00000
    150     -20.7630      1.00000
    151     -20.6764      1.00000
    152     -20.6557      1.00000
    153     -20.4426      1.00000
    154     -20.3740      1.00000
    155     -20.3005      1.00000
    156     -19.9350      1.00000
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    159     -19.2260      1.00000
    160     -19.0582      1.00000
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    162     -18.7704      1.00000
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    164     -18.4688      1.00000
    165     -14.6526      1.00000
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    167     -13.7534      1.00000
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    175     -11.7945      1.00000
    176     -11.7103      1.00000
    177     -11.5961      1.00000
    178     -11.3645      1.00000
    179     -11.3063      1.00000
    180     -11.2061      1.00000
    181     -11.1649      1.00000
    182     -11.0205      1.00000
    183     -10.7689      1.00000
    184     -10.7174      1.00000
    185     -10.5698      1.00000
    186     -10.4991      1.00000
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    190     -10.0701      1.00000
    191      -9.9271      1.00000
    192      -9.8860      1.00000
    193      -9.8189      1.00000
    194      -9.7774      1.00000
    195      -9.7441      1.00000
    196      -9.6853      1.00000
    197      -9.6083      1.00000
    198      -9.4899      1.00000
    199      -9.3860      1.00000
    200      -9.3274      1.00000
    201      -9.2204      1.00000
    202      -9.1220      1.00000
    203      -9.0423      1.00000
    204      -8.9308      1.00000
    205      -8.9098      1.00000
    206      -8.8399      1.00000
    207      -8.8285      1.00000
    208      -8.7514      1.00000
    209      -8.7033      1.00000
    210      -8.6464      1.00000
    211      -8.5618      1.00000
    212      -8.5350      1.00000
    213      -8.4922      1.00000
    214      -8.4426      1.00000
    215      -8.3775      1.00000
    216      -8.3103      1.00000
    217      -8.2682      1.00000
    218      -8.1294      1.00000
    219      -8.0520      1.00000
    220      -8.0128      1.00000
    221      -8.0116      1.00000
    222      -7.9563      1.00000
    223      -7.8252      1.00000
    224      -7.7643      1.00000
    225      -7.6819      1.00000
    226      -7.6638      1.00000
    227      -7.6004      1.00000
    228      -7.5199      1.00000
    229      -7.4464      1.00000
    230      -7.4094      1.00000
    231      -7.3620      1.00000
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    233      -7.3189      1.00000
    234      -7.2012      1.00000
    235      -7.1817      1.00000
    236      -7.1538      1.00000
    237      -7.0906      1.00000
    238      -7.0175      1.00000
    239      -6.9552      1.00000
    240      -6.8916      1.00000
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    242      -6.7629      1.00000
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    245      -6.6944      1.00000
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    249      -6.5322      1.00000
    250      -6.4733      1.00000
    251      -6.4290      1.00000
    252      -6.3581      1.00000
    253      -6.3069      1.00000
    254      -6.2854      1.00000
    255      -6.2471      1.00000
    256      -6.2143      1.00000
    257      -6.1756      1.00000
    258      -6.1637      1.00000
    259      -6.1184      1.00000
    260      -6.0693      1.00000
    261      -6.0573      1.00000
    262      -6.0205      1.00000
    263      -6.0123      1.00000
    264      -5.9685      1.00000
    265      -5.9612      1.00000
    266      -5.9430      1.00000
    267      -5.8909      1.00000
    268      -5.8663      1.00000
    269      -5.8358      1.00000
    270      -5.8079      1.00000
    271      -5.7768      1.00000
    272      -5.7307      1.00000
    273      -5.7090      1.00000
    274      -5.6866      1.00000
    275      -5.6628      1.00000
    276      -5.6036      1.00000
    277      -5.5794      1.00000
    278      -5.5615      1.00000
    279      -5.5502      1.00000
    280      -5.5121      1.00000
    281      -5.4939      1.00000
    282      -5.4350      1.00000
    283      -5.4243      1.00000
    284      -5.3826      1.00000
    285      -5.3603      1.00000
    286      -5.3162      1.00000
    287      -5.3016      1.00000
    288      -5.2721      1.00000
    289      -5.2540      1.00000
    290      -5.2352      1.00000
    291      -5.2115      1.00000
    292      -5.2043      1.00000
    293      -5.1720      1.00000
    294      -5.1512      1.00000
    295      -5.1213      1.00000
    296      -5.0969      1.00000
    297      -5.0577      1.00000
    298      -5.0259      1.00000
    299      -4.9957      1.00000
    300      -4.9895      1.00000
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    411       6.0085      0.00000
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    520       9.6812      0.00000
 Fermi energy:         1.9006660081

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9491      1.00000
      2    -140.9450      1.00000
      3    -140.2183      1.00000
      4    -138.7486      1.00000
      5    -138.6633      1.00000
      6    -137.8900      1.00000
      7    -136.6765      1.00000
      8    -136.2125      1.00000
      9    -113.6802      1.00000
     10    -107.2783      1.00000
     11    -107.0218      1.00000
     12    -106.7696      1.00000
     13    -106.5249      1.00000
     14    -106.4693      1.00000
     15    -106.3039      1.00000
     16    -106.2206      1.00000
     17    -106.1170      1.00000
     18    -105.9925      1.00000
     19    -105.9505      1.00000
     20    -105.5838      1.00000
     21    -104.9945      1.00000
     22    -104.8220      1.00000
     23    -104.7069      1.00000
     24     -95.1876      1.00000
     25     -95.1839      1.00000
     26     -95.1723      1.00000
     27     -95.1678      1.00000
     28     -95.1443      1.00000
     29     -95.1437      1.00000
     30     -94.4564      1.00000
     31     -94.4402      1.00000
     32     -94.4113      1.00000
     33     -93.0219      1.00000
     34     -92.9607      1.00000
     35     -92.9429      1.00000
     36     -92.9048      1.00000
     37     -92.8616      1.00000
     38     -92.8331      1.00000
     39     -92.1850      1.00000
     40     -92.0712      1.00000
     41     -92.0650      1.00000
     42     -90.9011      1.00000
     43     -90.8919      1.00000
     44     -90.8817      1.00000
     45     -90.4326      1.00000
     46     -90.4276      1.00000
     47     -90.4173      1.00000
     48     -69.6180      1.00000
     49     -69.6039      1.00000
     50     -69.5177      1.00000
     51     -67.0372      1.00000
     52     -67.0016      1.00000
     53     -66.9836      1.00000
     54     -66.7818      1.00000
     55     -66.7376      1.00000
     56     -66.7322      1.00000
     57     -66.5253      1.00000
     58     -66.4944      1.00000
     59     -66.4762      1.00000
     60     -66.2775      1.00000
     61     -66.2560      1.00000
     62     -66.2405      1.00000
     63     -66.2264      1.00000
     64     -66.1991      1.00000
     65     -66.1529      1.00000
     66     -66.0660      1.00000
     67     -66.0608      1.00000
     68     -65.9934      1.00000
     69     -65.9716      1.00000
     70     -65.9526      1.00000
     71     -65.9017      1.00000
     72     -65.8625      1.00000
     73     -65.8529      1.00000
     74     -65.8220      1.00000
     75     -65.7563      1.00000
     76     -65.7303      1.00000
     77     -65.6916      1.00000
     78     -65.6810      1.00000
     79     -65.6748      1.00000
     80     -65.6642      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7676      1.00000
     85     -64.7326      1.00000
     86     -64.6672      1.00000
     87     -64.5890      1.00000
     88     -64.5496      1.00000
     89     -64.5119      1.00000
     90     -64.4818      1.00000
     91     -64.4382      1.00000
     92     -64.3841      1.00000
     93     -26.1189      1.00000
     94     -26.0535      1.00000
     95     -25.6888      1.00000
     96     -25.2099      1.00000
     97     -25.0676      1.00000
     98     -24.9749      1.00000
     99     -24.9053      1.00000
    100     -24.8653      1.00000
    101     -24.7163      1.00000
    102     -24.5630      1.00000
    103     -24.2394      1.00000
    104     -24.1938      1.00000
    105     -23.8819      1.00000
    106     -23.8545      1.00000
    107     -23.7963      1.00000
    108     -23.7469      1.00000
    109     -23.6707      1.00000
    110     -23.3984      1.00000
    111     -23.3408      1.00000
    112     -23.2864      1.00000
    113     -23.2019      1.00000
    114     -23.1601      1.00000
    115     -23.1490      1.00000
    116     -23.1082      1.00000
    117     -22.9955      1.00000
    118     -22.9478      1.00000
    119     -22.8740      1.00000
    120     -22.8163      1.00000
    121     -22.8041      1.00000
    122     -22.5983      1.00000
    123     -22.5384      1.00000
    124     -22.4251      1.00000
    125     -22.3538      1.00000
    126     -22.2687      1.00000
    127     -22.2443      1.00000
    128     -22.2058      1.00000
    129     -22.1595      1.00000
    130     -22.1060      1.00000
    131     -22.0749      1.00000
    132     -22.0186      1.00000
    133     -21.9632      1.00000
    134     -21.9459      1.00000
    135     -21.9020      1.00000
    136     -21.8287      1.00000
    137     -21.7915      1.00000
    138     -21.7472      1.00000
    139     -21.7245      1.00000
    140     -21.5510      1.00000
    141     -21.5245      1.00000
    142     -21.4949      1.00000
    143     -21.4729      1.00000
    144     -21.3877      1.00000
    145     -21.2628      1.00000
    146     -21.2499      1.00000
    147     -21.0199      1.00000
    148     -20.9194      1.00000
    149     -20.8684      1.00000
    150     -20.7619      1.00000
    151     -20.6733      1.00000
    152     -20.6239      1.00000
    153     -20.4372      1.00000
    154     -20.3626      1.00000
    155     -20.3004      1.00000
    156     -19.9346      1.00000
    157     -19.8394      1.00000
    158     -19.6036      1.00000
    159     -19.2260      1.00000
    160     -19.0581      1.00000
    161     -18.9080      1.00000
    162     -18.7704      1.00000
    163     -18.6293      1.00000
    164     -18.4686      1.00000
    165     -14.6500      1.00000
    166     -14.5552      1.00000
    167     -13.7499      1.00000
    168     -13.4734      1.00000
    169     -13.3811      1.00000
    170     -12.7499      1.00000
    171     -12.5418      1.00000
    172     -12.4327      1.00000
    173     -12.3887      1.00000
    174     -12.1469      1.00000
    175     -11.7919      1.00000
    176     -11.7083      1.00000
    177     -11.5947      1.00000
    178     -11.3591      1.00000
    179     -11.3032      1.00000
    180     -11.2040      1.00000
    181     -11.1627      1.00000
    182     -11.0123      1.00000
    183     -10.7658      1.00000
    184     -10.7127      1.00000
    185     -10.5667      1.00000
    186     -10.4964      1.00000
    187     -10.3347      1.00000
    188     -10.2394      1.00000
    189     -10.1025      1.00000
    190     -10.0675      1.00000
    191      -9.9212      1.00000
    192      -9.8842      1.00000
    193      -9.8151      1.00000
    194      -9.7756      1.00000
    195      -9.7422      1.00000
    196      -9.6844      1.00000
    197      -9.6073      1.00000
    198      -9.4886      1.00000
    199      -9.3817      1.00000
    200      -9.3244      1.00000
    201      -9.2151      1.00000
    202      -9.1090      1.00000
    203      -9.0419      1.00000
    204      -8.9294      1.00000
    205      -8.9063      1.00000
    206      -8.8381      1.00000
    207      -8.8226      1.00000
    208      -8.7487      1.00000
    209      -8.6975      1.00000
    210      -8.6349      1.00000
    211      -8.5573      1.00000
    212      -8.5317      1.00000
    213      -8.4763      1.00000
    214      -8.4383      1.00000
    215      -8.3739      1.00000
    216      -8.3085      1.00000
    217      -8.2658      1.00000
    218      -8.1174      1.00000
    219      -8.0511      1.00000
    220      -8.0111      1.00000
    221      -8.0110      1.00000
    222      -7.9534      1.00000
    223      -7.8199      1.00000
    224      -7.7595      1.00000
    225      -7.6726      1.00000
    226      -7.6566      1.00000
    227      -7.5966      1.00000
    228      -7.5139      1.00000
    229      -7.4414      1.00000
    230      -7.4061      1.00000
    231      -7.3543      1.00000
    232      -7.3278      1.00000
    233      -7.3148      1.00000
    234      -7.1871      1.00000
    235      -7.1782      1.00000
    236      -7.1515      1.00000
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    238      -7.0136      1.00000
    239      -6.9514      1.00000
    240      -6.8885      1.00000
    241      -6.8208      1.00000
    242      -6.7606      1.00000
    243      -6.7430      1.00000
    244      -6.7113      1.00000
    245      -6.6892      1.00000
    246      -6.6432      1.00000
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    248      -6.5856      1.00000
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    250      -6.4701      1.00000
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    252      -6.3547      1.00000
    253      -6.2980      1.00000
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    255      -6.2433      1.00000
    256      -6.2061      1.00000
    257      -6.1719      1.00000
    258      -6.1603      1.00000
    259      -6.1089      1.00000
    260      -6.0668      1.00000
    261      -6.0510      1.00000
    262      -6.0157      1.00000
    263      -6.0033      1.00000
    264      -5.9627      1.00000
    265      -5.9538      1.00000
    266      -5.9227      1.00000
    267      -5.8710      1.00000
    268      -5.8600      1.00000
    269      -5.8290      1.00000
    270      -5.8024      1.00000
    271      -5.7581      1.00000
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    275      -5.6546      1.00000
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    278      -5.5588      1.00000
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    300      -4.9867      1.00000
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    369      -2.5571      1.00000
    370      -2.5181      1.00000
    371      -2.4680      1.00000
    372      -2.3174      1.00000
    373      -2.2903      1.00000
    374      -2.1550      1.00000
    375      -1.8073      1.00000
    376      -1.6961      1.00000
    377      -1.6544      1.00000
    378      -1.4464      1.00000
    379      -1.2757      1.00000
    380      -1.1305      1.00000
    381      -0.1589      1.00000
    382      -0.1540      1.00000
    383      -0.1078      1.00000
    384      -0.0091      1.00000
    385       0.1402      1.00000
    386       2.5203      0.00000
    387       3.3972      0.00000
    388       4.0473      0.00000
    389       4.4707      0.00000
    390       4.5391      0.00000
    391       4.5885      0.00000
    392       4.7070      0.00000
    393       4.7702      0.00000
    394       5.0365      0.00000
    395       5.1119      0.00000
    396       5.1915      0.00000
    397       5.2312      0.00000
    398       5.3569      0.00000
    399       5.3929      0.00000
    400       5.4645      0.00000
    401       5.5403      0.00000
    402       5.5432      0.00000
    403       5.6352      0.00000
    404       5.6893      0.00000
    405       5.7517      0.00000
    406       5.7738      0.00000
    407       5.7987      0.00000
    408       5.8631      0.00000
    409       5.9606      0.00000
    410       5.9831      0.00000
    411       6.0346      0.00000
    412       6.0561      0.00000
    413       6.1326      0.00000
    414       6.1796      0.00000
    415       6.3017      0.00000
    416       6.3106      0.00000
    417       6.3350      0.00000
    418       6.3637      0.00000
    419       6.4003      0.00000
    420       6.4286      0.00000
    421       6.4529      0.00000
    422       6.5144      0.00000
    423       6.5874      0.00000
    424       6.6191      0.00000
    425       6.6538      0.00000
    426       6.6565      0.00000
    427       6.7768      0.00000
    428       6.8148      0.00000
    429       6.8216      0.00000
    430       6.8497      0.00000
    431       6.8795      0.00000
    432       6.9363      0.00000
    433       7.0184      0.00000
    434       7.0228      0.00000
    435       7.0640      0.00000
    436       7.1105      0.00000
    437       7.1430      0.00000
    438       7.1552      0.00000
    439       7.1866      0.00000
    440       7.2372      0.00000
    441       7.2698      0.00000
    442       7.2977      0.00000
    443       7.3067      0.00000
    444       7.3135      0.00000
    445       7.3737      0.00000
    446       7.4237      0.00000
    447       7.4253      0.00000
    448       7.4763      0.00000
    449       7.5013      0.00000
    450       7.5269      0.00000
    451       7.5376      0.00000
    452       7.5420      0.00000
    453       7.6106      0.00000
    454       7.6305      0.00000
    455       7.6510      0.00000
    456       7.6691      0.00000
    457       7.7057      0.00000
    458       7.7431      0.00000
    459       7.7475      0.00000
    460       7.7876      0.00000
    461       7.8094      0.00000
    462       7.8616      0.00000
    463       7.8951      0.00000
    464       7.9107      0.00000
    465       7.9325      0.00000
    466       7.9607      0.00000
    467       7.9865      0.00000
    468       8.0290      0.00000
    469       8.0344      0.00000
    470       8.0779      0.00000
    471       8.1157      0.00000
    472       8.1282      0.00000
    473       8.1598      0.00000
    474       8.1725      0.00000
    475       8.2065      0.00000
    476       8.2249      0.00000
    477       8.2734      0.00000
    478       8.3004      0.00000
    479       8.3219      0.00000
    480       8.3566      0.00000
    481       8.3908      0.00000
    482       8.4220      0.00000
    483       8.4510      0.00000
    484       8.4699      0.00000
    485       8.5009      0.00000
    486       8.5353      0.00000
    487       8.5573      0.00000
    488       8.5872      0.00000
    489       8.5963      0.00000
    490       8.6251      0.00000
    491       8.6756      0.00000
    492       8.7224      0.00000
    493       8.7800      0.00000
    494       8.7964      0.00000
    495       8.8232      0.00000
    496       8.8555      0.00000
    497       8.8802      0.00000
    498       8.9030      0.00000
    499       8.9605      0.00000
    500       9.0091      0.00000
    501       9.0249      0.00000
    502       9.0788      0.00000
    503       9.1272      0.00000
    504       9.1461      0.00000
    505       9.1599      0.00000
    506       9.1979      0.00000
    507       9.2227      0.00000
    508       9.2387      0.00000
    509       9.2572      0.00000
    510       9.3236      0.00000
    511       9.3830      0.00000
    512       9.3867      0.00000
    513       9.4504      0.00000
    514       9.4699      0.00000
    515       9.4804      0.00000
    516       9.5226      0.00000
    517       9.5577      0.00000
    518       9.6034      0.00000
    519       9.6403      0.00000
    520       9.6964      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
-79.971  16.003 -16.270  -0.032   0.061   0.039  -0.028   0.055
 16.003   3.731  -6.571   0.003  -0.011   0.000   0.002  -0.012
-16.270  -6.571  15.446  -0.003   0.013   0.004  -0.001  -0.001
 -0.032   0.003  -0.003 -73.051  -0.013  -0.027 -63.695  -0.010
  0.061  -0.011   0.013  -0.013 -73.091  -0.017  -0.010 -63.727
  0.039   0.000   0.004  -0.027  -0.017 -73.044  -0.025  -0.017
 -0.028   0.002  -0.001 -63.695  -0.010  -0.025 -55.591  -0.008
  0.055  -0.012  -0.001  -0.010 -63.727  -0.017  -0.008 -55.616
  0.033   0.002   0.007  -0.025  -0.017 -63.687  -0.022  -0.016
 -0.012   0.007  -0.005   8.715  -0.010   0.002   5.124  -0.010
  0.056   0.005  -0.054  -0.010   8.678   0.010  -0.010   5.097
 -0.008  -0.020   0.046   0.002   0.010   8.707   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.032   0.022  -0.001
 -0.013   0.005  -0.006   0.057  -0.026  -0.001   0.049  -0.023
 -0.029   0.008  -0.037   0.014   0.069  -0.010   0.013   0.061
 -0.021  -0.006   0.009  -0.001   0.023   0.059  -0.001   0.020
  0.005   0.002   0.005   0.018   0.001   0.018   0.013   0.001
  0.000  -0.005   0.069  -0.002   0.002  -0.001  -0.001   0.001
  0.016  -0.004  -0.007  -0.051   0.020   0.002  -0.047   0.017
  0.014  -0.010   0.054  -0.005  -0.046  -0.004  -0.005  -0.046
  0.002   0.003   0.026   0.002  -0.017  -0.050   0.001  -0.012
  0.006   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.016  -0.021  -0.001   0.031  -0.024  -0.001
 -0.017  -0.001  -0.001   0.043  -0.010  -0.001   0.039  -0.007
 -0.009   0.018  -0.012  -0.004   0.025   0.019  -0.004   0.020
  0.014   0.010  -0.010  -0.001   0.006   0.038  -0.001   0.003
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.001   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.015   0.001  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.005  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.005   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.939  15.986 -16.284  -0.040   0.069   0.049  -0.036   0.059
 15.986   3.750  -6.507   0.008  -0.017  -0.005   0.007  -0.013
-16.284  -6.507  15.807  -0.020   0.001   0.039  -0.011   0.005
 -0.040   0.008  -0.020 -73.056  -0.006  -0.015 -63.700  -0.005
  0.069  -0.017   0.001  -0.006 -73.006  -0.013  -0.005 -63.666
  0.049  -0.005   0.039  -0.015  -0.013 -73.056  -0.020  -0.012
 -0.036   0.007  -0.011 -63.700  -0.005  -0.020 -55.593  -0.005
  0.059  -0.013   0.005  -0.005 -63.666  -0.012  -0.005 -55.570
  0.044  -0.006   0.020  -0.020  -0.012 -63.695  -0.023  -0.011
 -0.033  -0.001   0.021   8.657  -0.002   0.062   5.078  -0.002
  0.051   0.003   0.025  -0.002   8.753   0.003  -0.002   5.178
  0.032  -0.007  -0.047   0.062   0.003   8.618   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.053   0.026   0.001
 -0.006   0.001   0.001   0.059  -0.024   0.001   0.052  -0.021
  0.029  -0.034   0.040   0.021   0.086  -0.022   0.017   0.077
 -0.016  -0.003   0.000   0.001   0.014   0.062   0.001   0.010
  0.002   0.011  -0.011   0.008   0.002   0.021   0.004   0.002
 -0.041   0.015   0.089  -0.021  -0.001   0.030  -0.021  -0.001
  0.006  -0.001  -0.004  -0.051   0.020  -0.001  -0.043   0.019
 -0.072   0.018   0.068  -0.018  -0.064   0.017  -0.015  -0.055
  0.005  -0.000   0.016  -0.001  -0.011  -0.052  -0.001  -0.013
  0.016  -0.005  -0.028  -0.021  -0.000  -0.019  -0.017  -0.001
  0.096   0.049  -0.026   0.034   0.002  -0.020   0.030   0.002
 -0.005  -0.001  -0.001   0.022  -0.020   0.002   0.020  -0.018
  0.107   0.035  -0.012   0.019   0.022  -0.026   0.017   0.015
  0.007   0.010  -0.003   0.002   0.027   0.021   0.002   0.025
 -0.031  -0.015   0.006   0.033  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.001   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.004   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.000   0.007   0.016   0.004   0.008   0.023
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.005  -0.006  -0.003   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.012  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.055  -0.000   0.056  -0.238   0.055  -0.060   0.256  -0.059   0.001  -0.007   0.003   0.204  -0.006   0.128   0.055
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.057  -0.358  -0.530  -0.061   0.382   0.015   0.002  -0.009   0.100  -0.067   0.024  -0.006
  0.001  -0.238   0.001   0.057   2.217  -0.204  -0.061  -0.250   0.220   0.002   0.009  -0.006   0.005  -0.014   0.061   0.023
  0.001   0.055  -0.003  -0.358  -0.204   2.811   0.382   0.220  -0.889  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.035
  0.001  -0.060  -0.001  -0.530  -0.061   0.382   0.591   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.072  -0.027   0.006
 -0.001   0.256  -0.001  -0.061  -0.250   0.220   0.066   0.289  -0.236  -0.002  -0.008   0.007  -0.006   0.015  -0.068  -0.025
 -0.001  -0.059   0.002   0.382   0.220  -0.889  -0.408  -0.236   0.977   0.010   0.007  -0.025   0.198   0.004   0.079   0.037
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.100   0.005  -0.182  -0.108  -0.006   0.198   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.006   0.000  -0.067  -0.014  -0.004   0.072   0.015   0.004  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.024   0.061  -0.073  -0.027  -0.068   0.079   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.055  -0.000  -0.006   0.023  -0.035   0.006  -0.025   0.037  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.162   0.004   0.015   0.176  -0.004  -0.017  -0.005   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.001  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.008   0.003   0.007  -0.008  -0.000  -0.000   0.000   0.002   0.002   0.003  -0.010
 -0.000   0.009   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   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  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.014   0.009  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.003  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.116  -0.303   0.378   0.127   0.329  -0.412  -0.004  -0.009   0.012  -0.135  -0.011  -0.146   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.079  -0.055  -0.056   0.090   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.303   0.001   0.052   0.149  -0.169  -0.056  -0.158   0.183   0.002   0.005  -0.005   0.032  -0.009   0.002   0.037
  0.000   0.378  -0.001  -0.079  -0.169   0.238   0.090   0.183  -0.264  -0.002  -0.005   0.007  -0.089  -0.008  -0.094  -0.030
  0.000   0.127  -0.000  -0.055  -0.056   0.090   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.081   0.045  -0.033   0.003
 -0.000   0.329  -0.001  -0.056  -0.158   0.183   0.060   0.167  -0.199  -0.002  -0.005   0.006  -0.035   0.009  -0.002  -0.040
 -0.000  -0.412   0.001   0.090   0.183  -0.264  -0.103  -0.199   0.293   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.081  -0.035   0.097   0.003   0.001  -0.003   0.018   0.006   0.025  -0.003
 -0.000  -0.011   0.000  -0.041  -0.009  -0.008   0.045   0.009   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.146   0.001   0.030   0.002  -0.094  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.030   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.005   0.053   0.014   0.006  -0.058  -0.000  -0.000   0.002  -0.003  -0.002  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.001   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0088: real time      0.0088
    FORNL :  cpu time      0.2853: real time      0.2860
    STRESS:  cpu time      2.8069: real time      2.8135
    FORCOR:  cpu time      0.4438: real time      0.4449
    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   991.34677   991.34677   991.34677
  Ewald    3150.38766  -412.11084 -6128.86887  -400.87438   -15.19528 -1811.03587
  Hartree 25740.24074 22749.96699 17715.71677  -391.97571    -6.74727 -1746.86211
  E(xc)   -4579.90161 -4579.88503 -4578.70563    -0.05905     0.19465    -0.29133
  Local  -44265.47762-37723.12694-26975.57872   790.01642    20.35982  3559.55967
  n-local   442.02526   427.33313   416.65923     1.59030    -1.66054     2.16850
  augment  3754.99790  3756.11164  3759.86460     1.04784     0.01288    -0.82724
  Kinetic 14765.48831 14789.94579 14799.44001     0.09127     2.93278    -2.70709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89259    -0.41848    -0.12584    -0.16331    -0.10296     0.00452
  in kB      -0.61935    -0.29037    -0.08732    -0.11332    -0.07144     0.00314
  external pressure =       -0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.02
      direct lattice vectors                 reciprocal lattice vectors
    13.898841798  0.138429502  0.032907759     0.071531658  0.041809402  0.000156420
    -6.826146632 11.679223224 -0.100732083    -0.000849497  0.085131475  0.000677955
     0.034701423 -0.112283167 14.142998285    -0.000172489  0.000509059  0.070710830

  length of vectors
    13.899570101 13.528143994 14.143486564     0.082854262  0.085138413  0.070712873


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.155E+03 0.470E+03   -.266E+03 0.154E+03 -.459E+03   0.376E+01 0.180E+01 -.101E+02
   0.199E+03 -.659E+02 0.328E+03   -.198E+03 0.702E+02 -.321E+03   -.124E+01 -.434E+01 -.704E+01
   -.596E+02 -.265E+03 -.210E+03   0.625E+02 0.274E+03 0.217E+03   -.301E+01 -.928E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.510E+00 -.238E+01 -.134E+01
   0.257E+03 0.189E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.185E+01 0.242E+01 0.185E+01
   -.284E+02 -.296E+03 -.221E+03   0.263E+02 0.296E+03 0.221E+03   0.213E+01 0.245E+00 -.210E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.191E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.123E+03 -.588E+03 -.256E+03   0.940E+01 -.359E+01 -.821E+01
   -.346E+02 0.333E+03 0.287E+03   0.352E+02 -.332E+03 -.285E+03   -.649E+00 -.659E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.468E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.734E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.505E+01
   -.266E+03 0.119E+01 -.280E+03   0.266E+03 -.462E+01 0.273E+03   0.419E+00 0.341E+01 0.729E+01
   0.292E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.355E+01 -.394E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.516E+01 -.122E+01 -.680E+00
   -.497E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.151E+01 0.287E+01 0.365E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.166E+01 0.600E+01 0.939E-01
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.471E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.268E+00 0.109E+01 0.561E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.840E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.745E+02   -.359E+03 0.254E+03 -.806E+02   0.653E+00 -.663E+01 0.601E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.143E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.611E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.446E+01 0.886E+00 0.405E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.602E+00 -.578E+01 0.520E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.492E+01 0.253E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.128E+03   -.440E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.295E+00 -.182E+00 -.298E+01
   0.191E+03 -.823E+02 0.815E+02   -.192E+03 0.828E+02 -.873E+02   0.995E+00 -.589E+00 0.591E+01
   -.724E+02 0.764E+02 -.862E+02   0.741E+02 -.746E+02 0.918E+02   -.187E+01 -.184E+01 -.585E+01
   -.130E+03 0.915E+02 -.143E+03   0.130E+03 -.910E+02 0.142E+03   0.251E+00 -.539E+00 0.124E+01
   -.538E+02 0.103E+03 -.112E+03   0.540E+02 -.104E+03 0.111E+03   -.142E+00 0.997E+00 0.167E+01
   0.713E+02 0.135E+03 0.564E+02   -.751E+02 -.135E+03 -.539E+02   0.397E+01 0.570E+00 -.260E+01
   -.934E+02 -.489E+02 0.839E+02   0.901E+02 0.532E+02 -.821E+02   0.340E+01 -.447E+01 -.187E+01
   -.126E+03 -.436E+02 0.102E+03   0.131E+03 0.412E+02 -.101E+03   -.556E+01 0.247E+01 -.110E+01
   -.171E+03 -.163E+03 0.497E+02   0.173E+03 0.165E+03 -.504E+02   -.168E+01 -.244E+01 0.793E+00
   0.622E+02 -.683E+02 0.129E+03   -.617E+02 0.626E+02 -.134E+03   -.472E+00 0.598E+01 0.511E+01
   0.867E+02 0.702E+02 -.432E+02   -.848E+02 -.714E+02 0.471E+02   -.194E+01 0.129E+01 -.408E+01
   -.105E+03 0.215E+03 -.165E+03   0.138E+03 -.217E+03 0.171E+03   -.337E+02 0.116E+01 -.595E+01
   -.202E+03 0.220E+03 -.946E+02   0.218E+03 -.236E+03 0.917E+02   -.167E+02 0.169E+02 0.289E+01
   0.633E+02 -.136E+03 -.254E+03   -.446E+02 0.146E+03 0.277E+03   -.186E+02 -.103E+02 -.234E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.339E+03   -.214E+02 0.532E+01 0.227E+02
   0.223E+03 0.616E+02 0.296E+03   -.227E+03 -.493E+02 -.323E+03   0.428E+01 -.123E+02 0.276E+02
   0.273E+02 -.885E+02 -.365E+03   -.325E+01 0.101E+03 0.386E+03   -.242E+02 -.121E+02 -.213E+02
   -.106E+03 -.113E+03 0.273E+03   0.136E+03 0.951E+02 -.281E+03   -.302E+02 0.182E+02 0.793E+01
   -.900E+02 -.246E+03 -.234E+03   0.102E+03 0.263E+03 0.241E+03   -.121E+02 -.171E+02 -.633E+01
   0.180E+03 -.215E+03 0.142E+03   -.197E+03 0.232E+03 -.140E+03   0.175E+02 -.168E+02 -.199E+01
   -.156E+03 -.717E-01 0.201E+03   0.153E+03 0.126E+02 -.204E+03   0.303E+01 -.124E+02 0.332E+01
   -.162E+03 -.905E+02 -.319E+03   0.166E+03 0.777E+02 0.338E+03   -.382E+01 0.128E+02 -.190E+02
   0.115E+03 -.355E+02 0.346E+03   -.995E+02 0.192E+02 -.370E+03   -.157E+02 0.164E+02 0.244E+02
   0.807E+02 0.111E+03 -.296E+03   -.102E+03 -.955E+02 0.319E+03   0.215E+02 -.154E+02 -.235E+02
   -.257E+02 0.141E+03 0.262E+03   -.673E+00 -.153E+03 -.279E+03   0.264E+02 0.128E+02 0.173E+02
   0.480E+02 0.133E+03 -.398E+03   -.687E+02 -.125E+03 0.423E+03   0.208E+02 -.737E+01 -.250E+02
   -.193E+03 0.141E+03 0.282E+03   0.188E+03 -.155E+03 -.300E+03   0.458E+01 0.143E+02 0.179E+02
   0.118E+03 0.150E+03 -.309E+03   -.138E+03 -.140E+03 0.328E+03   0.206E+02 -.101E+02 -.196E+02
   -.642E+02 -.798E+02 0.330E+03   0.466E+02 0.697E+02 -.354E+03   0.177E+02 0.101E+02 0.247E+02
   -.802E+02 -.261E+03 -.229E+02   0.712E+02 0.271E+03 0.277E+02   0.910E+01 -.108E+02 -.474E+01
   -.689E+02 -.202E+03 -.111E+03   0.661E+02 0.208E+03 0.121E+03   0.281E+01 -.623E+01 -.976E+01
   0.365E+03 -.492E+02 0.234E+03   -.393E+03 0.356E+02 -.244E+03   0.281E+02 0.136E+02 0.975E+01
   -.145E+03 0.370E+03 -.300E+02   0.170E+03 -.387E+03 0.424E+02   -.255E+02 0.171E+02 -.124E+02
   -.365E+03 -.276E+03 -.423E+02   0.377E+03 0.301E+03 0.566E+02   -.117E+02 -.255E+02 -.145E+02
   0.361E+03 0.409E+02 0.563E+02   -.388E+03 -.639E+02 -.518E+02   0.268E+02 0.232E+02 -.451E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.249E+03 -.175E+03   -.378E+02 0.535E+01 0.522E+01
   0.463E+03 -.462E+02 -.182E+03   -.485E+03 0.449E+02 0.196E+03   0.218E+02 0.134E+01 -.134E+02
   -.953E+01 0.437E+03 -.123E+03   0.285E+02 -.455E+03 0.146E+03   -.190E+02 0.179E+02 -.235E+02
   0.806E+02 -.386E+03 0.218E+02   -.103E+03 0.402E+03 -.384E+02   0.227E+02 -.157E+02 0.166E+02
   -.369E+03 0.834E+02 0.285E+02   0.394E+03 -.705E+02 -.425E+02   -.255E+02 -.130E+02 0.139E+02
   0.244E+03 -.348E+03 -.675E+02   -.278E+03 0.363E+03 0.640E+02   0.347E+02 -.150E+02 0.354E+01
   0.473E+02 -.334E+03 0.134E+03   -.715E+02 0.347E+03 -.157E+03   0.243E+02 -.134E+02 0.235E+02
   -.330E+03 -.151E+03 -.236E+03   0.350E+03 0.184E+03 0.243E+03   -.195E+02 -.328E+02 -.685E+01
   -.372E+03 0.367E+02 -.625E+02   0.400E+03 -.177E+02 0.528E+02   -.276E+02 -.190E+02 0.966E+01
   0.327E+03 0.314E+03 -.141E+03   -.331E+03 -.346E+03 0.140E+03   0.410E+01 0.319E+02 0.125E+01
   0.525E+02 0.210E+03 0.128E+03   -.508E+02 -.216E+03 -.136E+03   -.168E+01 0.573E+01 0.797E+01
   0.241E+02 0.229E+03 0.183E+03   -.457E+02 -.223E+03 -.184E+03   0.217E+02 -.631E+01 0.158E+00
   -.954E+02 -.212E+03 -.387E+03   0.106E+03 0.220E+03 0.406E+03   -.107E+02 -.721E+01 -.199E+02
   -.745E+02 -.308E+03 -.376E+03   0.772E+02 0.322E+03 0.396E+03   -.270E+01 -.137E+02 -.203E+02
   0.175E+03 0.148E+03 -.289E+03   -.202E+03 -.131E+03 0.313E+03   0.270E+02 -.167E+02 -.240E+02
   -.842E+01 0.194E+03 0.300E+03   -.162E+02 -.203E+03 -.325E+03   0.247E+02 0.864E+01 0.245E+02
   -.309E+02 -.224E+03 0.377E+03   0.376E+02 0.223E+03 -.408E+03   -.672E+01 0.114E+01 0.308E+02
   0.373E+02 0.232E+03 -.452E+03   -.417E+02 -.230E+03 0.483E+03   0.444E+01 -.164E+01 -.316E+02
   0.546E+02 0.314E+03 0.404E+03   -.574E+02 -.328E+03 -.422E+03   0.283E+01 0.136E+02 0.176E+02
   0.268E+03 -.484E+01 -.276E+03   -.275E+03 -.193E+02 0.299E+03   0.627E+01 0.243E+02 -.231E+02
   -.132E+03 -.121E+03 0.347E+03   0.151E+03 0.975E+02 -.368E+03   -.190E+02 0.237E+02 0.209E+02
   -.306E+03 -.261E+03 0.354E+03   0.327E+03 0.252E+03 -.381E+03   -.216E+02 0.943E+01 0.273E+02
   0.478E+01 -.184E+03 -.406E+03   0.195E+02 0.188E+03 0.433E+03   -.243E+02 -.378E+01 -.269E+02
   0.108E+03 0.426E+03 0.458E+03   -.118E+03 -.439E+03 -.481E+03   0.102E+02 0.130E+02 0.225E+02
   0.220E+03 -.502E+02 0.276E+03   -.218E+03 0.749E+02 -.290E+03   -.270E+01 -.248E+02 0.142E+02
   -.177E+03 0.475E+02 -.319E+03   0.175E+03 -.699E+02 0.343E+03   0.133E+01 0.224E+02 -.242E+02
   0.359E+03 -.125E+03 0.269E+03   -.358E+03 0.151E+03 -.283E+03   -.101E+01 -.270E+02 0.142E+02
   0.178E+03 0.893E+02 0.355E+03   -.176E+03 -.779E+02 -.373E+03   -.274E+01 -.114E+02 0.185E+02
   -.169E+03 0.155E+02 -.315E+03   0.160E+03 -.396E+02 0.329E+03   0.893E+01 0.242E+02 -.142E+02
   -.274E+03 0.814E+02 -.318E+03   0.273E+03 -.106E+03 0.330E+03   0.975E+00 0.250E+02 -.120E+02
   0.183E+03 -.382E+03 0.173E+02   -.194E+03 0.403E+03 -.135E+02   0.105E+02 -.205E+02 -.386E+01
   0.158E+03 -.449E+03 0.554E+02   -.162E+03 0.471E+03 -.587E+02   0.480E+01 -.226E+02 0.331E+01
   0.756E+02 0.213E+03 -.417E+02   -.735E+02 -.221E+03 0.191E+02   -.209E+01 0.795E+01 0.227E+02
   -.127E+03 0.821E+01 -.197E+03   0.122E+03 -.104E+02 0.193E+03   0.549E+01 0.223E+01 0.405E+01
   0.163E+03 0.255E+03 -.146E+03   -.169E+03 -.253E+03 0.120E+03   0.558E+01 -.203E+01 0.258E+02
   0.340E+03 0.324E+03 0.109E+03   -.358E+03 -.338E+03 -.119E+03   0.181E+02 0.142E+02 0.105E+02
   -.321E+03 -.545E+02 -.281E+02   0.343E+03 0.662E+02 0.569E+01   -.220E+02 -.117E+02 0.225E+02
   -.405E+03 -.734E+02 -.102E+03   0.421E+03 0.856E+02 0.795E+02   -.157E+02 -.122E+02 0.226E+02
   0.114E+03 -.350E+03 -.117E+03   -.120E+03 0.367E+03 0.905E+02   0.574E+01 -.167E+02 0.268E+02
   0.310E+03 0.687E+02 0.495E+02   -.326E+03 -.818E+02 -.241E+02   0.164E+02 0.131E+02 -.255E+02
   -.879E+02 0.232E+03 0.336E+02   0.936E+02 -.238E+03 -.797E+01   -.573E+01 0.598E+01 -.257E+02
   0.384E+03 0.514E+02 0.112E+03   -.398E+03 -.593E+02 -.106E+03   0.147E+02 0.791E+01 -.517E+01
   0.308E+03 -.139E+02 0.622E+02   -.340E+03 0.154E+02 -.659E+02   0.321E+02 -.145E+01 0.371E+01
   -.262E+03 0.457E+03 -.714E+02   0.273E+03 -.481E+03 0.800E+02   -.105E+02 0.244E+02 -.866E+01
   -.216E+03 0.500E+03 -.104E+03   0.224E+03 -.521E+03 0.112E+03   -.811E+01 0.215E+02 -.815E+01
   -.181E+03 -.197E+03 0.836E+02   0.193E+03 0.200E+03 -.592E+02   -.125E+02 -.307E+01 -.245E+02
   -.172E+03 -.268E+03 0.823E+02   0.178E+03 0.285E+03 -.592E+02   -.613E+01 -.167E+02 -.232E+02
   -.109E+03 -.257E+03 -.257E+02   0.103E+03 0.252E+03 0.458E+02   0.528E+01 0.479E+01 -.202E+02
 -----------------------------------------------------------------------------------------------
   -.205E+02 -.109E+02 0.356E+02   0.796E-12 0.966E-12 0.102E-11   0.206E+02 0.108E+02 -.357E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93425      4.01223      3.24482        -0.002334     -0.063933      0.655275
     -1.32767      2.57172     12.48030        -0.041306     -0.025100     -0.024096
     12.29142      2.84777      1.43834        -0.040275     -0.043586      0.034022
      3.11604      7.69645      7.81371         0.010177      0.019715      0.008923
      4.02429      3.86527      6.26581        -0.032372      0.008670      0.032632
     -1.26827     10.38599     10.93976        -0.002094     -0.000235      0.091939
      5.21966      9.12984      1.39337         0.030659     -0.015015     -0.037464
      8.38029      1.34165      3.03120        -0.087418     -0.004310     -0.064793
      8.66650      8.88504     12.74477        -0.002776      0.023445      0.055327
     -3.75311     11.37799     12.79130         0.051057     -0.024488     -0.008803
      5.59753      8.82801     12.50429         0.012139      0.005651     -0.014603
      8.39078      9.17839      1.52572        -0.062007     -0.007880     -0.018932
      1.49927      2.70955      1.65046        -0.053899      0.008065     -0.116695
     -1.39947      5.14306      7.67595        -0.025167     -0.016513     -0.056328
      9.89036      4.12626      3.18593        -0.043894     -0.003313     -0.015881
      5.37891      1.32035      3.05127        -0.274165      0.079730     -0.000035
      1.71543      5.07574     10.98318        -0.068791      0.027679     -0.015152
      8.64524      1.15741      6.10217         0.054128      0.175889      0.237894
     -1.40169     10.49377      7.88299        -0.072071      0.041112     -0.063306
      5.33033      6.71406      3.21541         0.016329      0.018204     -0.106016
      1.75592     10.46353     10.92852        -0.012445     -0.005124      0.005099
     -2.76994      7.76561     10.82957         0.030493     -0.003296     -0.026408
      8.57520      6.48199      6.40594        -0.077653      0.027157     -0.084619
     -1.36576      5.07037     10.89756        -0.011344      0.012015      0.076814
      5.58158      1.34476      6.28269        -0.011041     -0.024447     -0.033414
      5.51174      6.57815      6.42817        -0.012689      0.006558     -0.009397
     -2.96068      7.74173      7.69487        -0.001123     -0.031951      0.011859
      3.72855      3.98544      3.14804         0.116087     -0.033955     -0.144893
      3.20274      7.75147     10.97908        -0.000834      0.054553     -0.025318
     10.19106      3.92604      6.30902        -0.020957     -0.092353     -0.001137
      3.00855      0.03256      1.81243         0.095030     -0.014304     -0.012240
      1.69357      5.04920      7.73004         0.011876     -0.070993     -0.011218
      1.71834     10.31218      7.71087         0.018193      0.037467      0.029278
      1.76143      2.50020     12.60899         0.029100     -0.031986      0.022055
      8.38078      6.70517      3.19747         0.008301     -0.053147      0.034622
     11.03561      0.01130     12.41506         0.043451      0.006437      0.014075
     10.76702      0.23427      1.27978         0.012415      0.051650      0.010143
     11.96315      1.17295      1.42716        -0.057534     -0.030000      0.017631
     -1.37054      8.76534     10.77148         0.001361     -0.001635     -0.021028
      0.05141      5.27271     11.43496         0.038078     -0.002647     -0.005854
     -1.92698      6.70854      7.16518        -0.025815      0.010681     -0.010770
      2.25718      6.42663      7.24225        -0.014404     -0.009343     -0.009140
      7.02751      1.54805      6.70476        -0.035334     -0.015279     -0.039217
      5.19010     10.57757     12.19315         0.014293     -0.038818     -0.018215
      6.71140      9.61863      1.60782         0.091799      0.039887      0.000715
     -5.13014     10.36931     12.83517        -0.005167     -0.031192      0.000615
      8.61446      2.94482      3.03817        -0.063745      0.113987     -0.027737
      4.89855      5.16591      6.70165        -0.017892      0.003388     -0.005529
      4.57269      2.85865      2.56395         0.068941      0.081494      0.136618
      2.34223      8.88764     11.47233         0.020216     -0.019581      0.001100
      0.26528     10.07928      7.37086         0.026779     -0.014029     -0.008945
      9.19937      4.93170      6.92020         0.017356     -0.019834      0.010977
      0.23957      2.28273     12.21242        -0.000206     -0.020903     -0.035540
      2.05077      1.17799      2.19377         0.029754     -0.123836      0.043655
      6.96036      6.42247      2.63977        -0.004426     -0.058054      0.048539
     11.16133      3.57703      2.21811         0.026657      0.009325      0.009741
     -2.36879     10.94075     11.94041         0.003779     -0.012591     -0.024288
     -1.86972      3.67688     11.42529         0.020427     -0.023990      0.001388
     11.53354      4.01298      7.04497         0.022233      0.032775      0.001727
      4.64831      7.54373      7.30897         0.031996     -0.032858     -0.051580
      4.95887      0.10988      6.87774         0.006018      0.011499     -0.003953
      4.66047      7.93925     11.27281         0.004257     -0.002631     -0.018325
      4.68468      8.11451      2.50404        -0.012342      0.050625      0.004463
      4.22704      0.07359      2.74155        -0.006315      0.008693     -0.009835
     -4.26599      7.60739      6.89498         0.011392     -0.010358     -0.003625
      2.27821      3.65292     11.75383         0.009810     -0.018290     -0.016032
      2.31089      3.92535      2.62268         0.083156     -0.031377      0.021539
      3.00349     11.62342     11.42886        -0.049878     -0.016790     -0.048716
      8.80196      8.11399      2.88756        -0.035990      0.023238     -0.027468
      2.34340     11.47957      6.98338        -0.033032     -0.034781     -0.018471
      2.60315      3.97134      7.08842         0.018323      0.050623     -0.034257
     -4.12542      8.19368     11.70466         0.016901      0.004899     -0.005377
      9.51105      0.75679      1.92868         0.031884     -0.030460     -0.011267
     -0.16108      2.87910      1.97462         0.030758     -0.025270      0.015663
      0.21343     10.79081     11.47523         0.013946     -0.006761     -0.001570
     -2.30010      6.12220     11.39056         0.018960     -0.021776     -0.015784
      0.30045      4.89783      7.19569         0.043692      0.012587     -0.004863
      2.50492      9.03502      7.18127        -0.023351     -0.004020      0.002380
      4.76243      2.57393      6.86493         0.002532      0.008854     -0.047400
      7.20190      8.50548     12.17133        -0.010897      0.016930     -0.040073
      4.25634     10.53511      1.67449        -0.058132      0.053633      0.006168
      2.49855      1.26216     12.24023        -0.020376      0.023660     -0.025143
      9.33176      5.67079      2.60233         0.062629      0.032760      0.028128
      6.89856      6.63329      6.99842         0.025300     -0.017917     -0.037429
      6.94340      1.00148      2.43812         0.123412      0.018270     -0.016387
     -2.40422      9.13361      7.45676         0.003481      0.007051     -0.000052
      2.68644      6.41589     11.47603        -0.008032     -0.020149      0.025626
      4.25797      5.37319      2.88595         0.046350     -0.029679      0.012469
     11.74107      1.35320     12.14137         0.041865      0.043209     -0.012858
     -4.52462     10.40361      1.92731         0.023993      0.036212     -0.011872
      9.67066      2.50972      6.49051        -0.076962     -0.058638     -0.015510
     -1.65143      3.00509     13.96711         0.032156     -0.024452     -0.071231
     -1.44832     11.05089      9.46612         0.009963      0.028016     -0.021256
     -1.32033      4.93672      9.38846         0.002955      0.014306     -0.002648
      3.05484      7.68220      9.40253        -0.016491     -0.009263      0.022712
      5.41057      1.39702      4.79414         0.015368     -0.002347      0.071162
      4.88353      8.57015     14.04817         0.012131      0.022527     -0.050665
      3.50210      0.25609      0.39010        -0.019622      0.006417      0.015718
     10.42750      4.26671      4.84362        -0.019916     -0.023833      0.024620
      5.33659      6.95671      4.99120        -0.017478     -0.018777      0.047712
     -3.25107      7.43432      9.14816         0.008411     -0.003358     -0.035087
      1.82079      4.94745      9.22588        -0.000888      0.016462     -0.030951
      3.61625      3.78683      4.72066         0.005587      0.034815      0.060009
     10.42590      0.09146     13.88480        -0.002154     -0.004511      0.035447
      8.82064      8.37365      0.08549        -0.015512      0.015110     -0.026270
      8.70458      0.70245      4.45689        -0.022438      0.038491     -0.157057
      1.99763     10.39971      9.19083        -0.019400     -0.014634     -0.045276
      1.81676      2.88622     14.07503        -0.026403     -0.033439      0.036229
      8.33459      6.52241      4.71462         0.018454      0.009608     -0.007408
 -----------------------------------------------------------------------------------
    total drift:                                0.113314     -0.122789     -0.066357


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33384005 eV

  energy  without entropy=    -1005.33384005  energy(sigma->0) =    -1005.33384005
 
 d Force =-0.3724336E-03[-0.969E-03, 0.224E-03]  d Energy =-0.5779485E-03 0.206E-03
 d Force = 0.1452612E+01[ 0.145E+01, 0.145E+01]  d Ewald  = 0.1441208E+01 0.114E-01


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


    POTLOK:  cpu time      2.2945: real time      2.3001


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


 stress matrix after NEB project (eV)
     -0.89259     -0.16355      0.00452
     -0.16331     -0.41848     -0.10312
      0.00392     -0.10296     -0.12584
  FORCES: max atom, RMS     0.658391    0.099082
  FORCE total and by dimension    1.034450    0.655275
  Stress total and by dimension    1.030713    0.892593


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


    WAVPRE:  cpu time      0.0198: real time      0.0200
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46613.79 KBytes
  max/ min on nodes  :       1743.97       1027.15

    ORTHCH:  cpu time      0.1824: real time      0.1829
    POTLOK:  cpu time      2.3133: real time      2.3188
    EDDIAG:  cpu time      0.5127: real time      0.5139
     LOOP+:  cpu time     69.4733: real time     69.6492


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




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


    TRIAL :  cpu time      3.0684: real time      3.0757
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0758: real time      3.0832

 eigenvalue-minimisations  :  3330
 total energy-change (2. order) :-0.4216734E-03  (-0.6059369E-02)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2128311 magnetization       0.0270508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34297787
  Ewald energy   TEWEN  =     -3389.07648117
  -Hartree energ DENC   =    -66207.01411251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35223060
  PAW double counting   =     84683.38951513   -92116.99800131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60722938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33425919 eV

  energy without entropy =    -1005.33425919  energy(sigma->0) =    -1005.33425919


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




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


    TRIAL :  cpu time      3.1607: real time      3.1689
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1617: real time      3.1702

 eigenvalue-minimisations  :  3190
 total energy-change (2. order) :-0.1203326E-03  (-0.1203322E-03)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2128311 magnetization       0.0270508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34297787
  Ewald energy   TEWEN  =     -3389.07648117
  -Hartree energ DENC   =    -66207.01411251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35223060
  PAW double counting   =     84683.38951513   -92116.99800131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60734971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33437952 eV

  energy without entropy =    -1005.33437952  energy(sigma->0) =    -1005.33437952


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




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


    TRIAL :  cpu time      2.4288: real time      2.4346
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4301: real time      2.4360

 eigenvalue-minimisations  :  2190
 total energy-change (2. order) :-0.8632313E-05  (-0.8634289E-05)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2128311 magnetization       0.0270508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34297787
  Ewald energy   TEWEN  =     -3389.07648117
  -Hartree energ DENC   =    -66207.01411251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35223060
  PAW double counting   =     84683.38951513   -92116.99800131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60735835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33438815 eV

  energy without entropy =    -1005.33438815  energy(sigma->0) =    -1005.33438815


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




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


    TRIAL :  cpu time      1.9474: real time      1.9520
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9483: real time      1.9534

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.6060582E-06  (-0.6042081E-06)
 number of electron     770.9999888 magnetization       1.0000000
 augmentation part      164.2128311 magnetization       0.0270508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34297787
  Ewald energy   TEWEN  =     -3389.07648117
  -Hartree energ DENC   =    -66207.01411251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35223060
  PAW double counting   =     84683.38951513   -92116.99800131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60735895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33438876 eV

  energy without entropy =    -1005.33438876  energy(sigma->0) =    -1005.33438876


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




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


    TRIAL :  cpu time      1.7050: real time      1.7091
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      1.8540: real time      1.8587

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.1590233E-06  (-0.1589570E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2118022 magnetization       0.0270485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34297787
  Ewald energy   TEWEN  =     -3389.07648117
  -Hartree energ DENC   =    -66207.01411251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35223060
  PAW double counting   =     84683.38951513   -92116.99800131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60735911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33438892 eV

  energy without entropy =    -1005.33438892  energy(sigma->0) =    -1005.33438892


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




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


    POTLOK:  cpu time      0.4603: real time      0.4614
    SETDIJ:  cpu time      1.7767: real time      1.7809
    TRIAL :  cpu time      1.8429: real time      1.8475
    CORREC:  cpu time      3.2997: real time      3.3077
    EDDIAG:  cpu time      0.5075: real time      0.5088
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      8.0308: real time      8.0530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9793002E-05  (-0.3068780E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2121920 magnetization       0.0270477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34297787
  Ewald energy   TEWEN  =     -3389.07648117
  -Hartree energ DENC   =    -66207.01640414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36863586
  PAW double counting   =     84682.24094859   -92115.76932467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.70159263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33439871 eV

  energy without entropy =    -1005.33439871  energy(sigma->0) =    -1005.33439871


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


  average scaling for gradient   0.9276


 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 -86.3496       2 -54.2680       3 -52.8171       4 -55.0011       5 -54.9916
       6 -50.7425       7 -51.9597       8 -52.7260       9 -50.2794      10-103.8834
      11-104.7599      12-103.9975      13-105.2931      14-106.1974      15-105.1277
      16-105.3974      17-106.4550      18-105.7028      19-105.1699      20-105.6427
      21-105.4847      22-104.1712      23-105.9495      24 -85.3716      25 -85.3549
      26 -86.3704      27 -84.6375      28 -85.4949      29 -85.6015      30 -84.9237
      31 -83.9418      32 -86.6278      33 -85.5301      34 -85.2192      35 -84.4862
      36 -86.1297      37 -86.3557      38-126.5038      39-122.8874      40-125.6911
      41-125.1294      42-127.4424      43-125.4757      44-125.7006      45-123.3711
      46-122.4870      47-124.7841      48-127.2632      49-125.4900      50-125.5603
      51-125.4818      52-125.2068      53-126.4018      54-124.4792      55-125.0679
      56-124.2188      57-122.6791      58-126.4219      59-125.2382      60-127.1737
      61-125.2454      62-125.3719      63-123.7232      64-124.3143      65-124.9958
      66-125.5230      67-125.2563      68-125.8436      69-124.3789      70-125.5177
      71-127.2332      72-122.5461      73-126.5222      74-124.1763      75-123.1249
      76-125.0023      77-126.3604      78-126.7787      79-126.6428      80-122.6801
      81-126.1834      82-124.8149      83-124.7616      84-126.0970      85-124.0930
      86-124.9188      87-125.8297      88-125.5144      89-126.9216      90-124.1619
      91-125.2126      92-125.6672      93-123.0270      94-125.7114      95-126.9950
      96-125.3920      97-123.6360      98-124.1024      99-125.1009     100-126.1029
     101-124.5768     102-126.5924     103-126.8255     104-127.3991     105-122.2929
     106-124.2831     107-125.6193     108-125.3937     109-125.0230
 
 
 
 E-fermi :   1.9004     XC(G=0):  -6.6192     alpha+bet : -6.0904

 Fermi energy:         1.9004157212

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9500      1.00000
      2    -140.9492      1.00000
      3    -140.2177      1.00000
      4    -138.7483      1.00000
      5    -138.6645      1.00000
      6    -137.8900      1.00000
      7    -136.6763      1.00000
      8    -136.2116      1.00000
      9    -113.6822      1.00000
     10    -107.2788      1.00000
     11    -107.0217      1.00000
     12    -106.7728      1.00000
     13    -106.5280      1.00000
     14    -106.4692      1.00000
     15    -106.3040      1.00000
     16    -106.2208      1.00000
     17    -106.1160      1.00000
     18    -105.9938      1.00000
     19    -105.9514      1.00000
     20    -105.5833      1.00000
     21    -104.9944      1.00000
     22    -104.8204      1.00000
     23    -104.7063      1.00000
     24     -95.1884      1.00000
     25     -95.1882      1.00000
     26     -95.1728      1.00000
     27     -95.1723      1.00000
     28     -95.1480      1.00000
     29     -95.1449      1.00000
     30     -94.4558      1.00000
     31     -94.4397      1.00000
     32     -94.4108      1.00000
     33     -93.0217      1.00000
     34     -92.9605      1.00000
     35     -92.9442      1.00000
     36     -92.9045      1.00000
     37     -92.8632      1.00000
     38     -92.8344      1.00000
     39     -92.1851      1.00000
     40     -92.0711      1.00000
     41     -92.0649      1.00000
     42     -90.9010      1.00000
     43     -90.8918      1.00000
     44     -90.8816      1.00000
     45     -90.4319      1.00000
     46     -90.4268      1.00000
     47     -90.4166      1.00000
     48     -69.6185      1.00000
     49     -69.6019      1.00000
     50     -69.5639      1.00000
     51     -67.0376      1.00000
     52     -67.0020      1.00000
     53     -66.9841      1.00000
     54     -66.7818      1.00000
     55     -66.7376      1.00000
     56     -66.7321      1.00000
     57     -66.5285      1.00000
     58     -66.4976      1.00000
     59     -66.4794      1.00000
     60     -66.2807      1.00000
     61     -66.2592      1.00000
     62     -66.2401      1.00000
     63     -66.2295      1.00000
     64     -66.1989      1.00000
     65     -66.1539      1.00000
     66     -66.0660      1.00000
     67     -66.0609      1.00000
     68     -65.9934      1.00000
     69     -65.9716      1.00000
     70     -65.9532      1.00000
     71     -65.9020      1.00000
     72     -65.8616      1.00000
     73     -65.8520      1.00000
     74     -65.8210      1.00000
     75     -65.7576      1.00000
     76     -65.7316      1.00000
     77     -65.6925      1.00000
     78     -65.6821      1.00000
     79     -65.6761      1.00000
     80     -65.6654      1.00000
     81     -65.3639      1.00000
     82     -65.3233      1.00000
     83     -65.2450      1.00000
     84     -64.7675      1.00000
     85     -64.7325      1.00000
     86     -64.6670      1.00000
     87     -64.5874      1.00000
     88     -64.5481      1.00000
     89     -64.5104      1.00000
     90     -64.4812      1.00000
     91     -64.4376      1.00000
     92     -64.3835      1.00000
     93     -26.1203      1.00000
     94     -26.0530      1.00000
     95     -25.6940      1.00000
     96     -25.2113      1.00000
     97     -25.0678      1.00000
     98     -24.9853      1.00000
     99     -24.9057      1.00000
    100     -24.8652      1.00000
    101     -24.7303      1.00000
    102     -24.5630      1.00000
    103     -24.2434      1.00000
    104     -24.1964      1.00000
    105     -23.8872      1.00000
    106     -23.8641      1.00000
    107     -23.7962      1.00000
    108     -23.7524      1.00000
    109     -23.6732      1.00000
    110     -23.3999      1.00000
    111     -23.3414      1.00000
    112     -23.2919      1.00000
    113     -23.2028      1.00000
    114     -23.1624      1.00000
    115     -23.1492      1.00000
    116     -23.1096      1.00000
    117     -23.0104      1.00000
    118     -22.9526      1.00000
    119     -22.8739      1.00000
    120     -22.8281      1.00000
    121     -22.8169      1.00000
    122     -22.5983      1.00000
    123     -22.5378      1.00000
    124     -22.4253      1.00000
    125     -22.3538      1.00000
    126     -22.2694      1.00000
    127     -22.2468      1.00000
    128     -22.2140      1.00000
    129     -22.1887      1.00000
    130     -22.1112      1.00000
    131     -22.0822      1.00000
    132     -22.0306      1.00000
    133     -21.9681      1.00000
    134     -21.9489      1.00000
    135     -21.9156      1.00000
    136     -21.8325      1.00000
    137     -21.7969      1.00000
    138     -21.7571      1.00000
    139     -21.7240      1.00000
    140     -21.5630      1.00000
    141     -21.5454      1.00000
    142     -21.5288      1.00000
    143     -21.4838      1.00000
    144     -21.4006      1.00000
    145     -21.2663      1.00000
    146     -21.2541      1.00000
    147     -21.0211      1.00000
    148     -20.9205      1.00000
    149     -20.8698      1.00000
    150     -20.7624      1.00000
    151     -20.6759      1.00000
    152     -20.6561      1.00000
    153     -20.4419      1.00000
    154     -20.3716      1.00000
    155     -20.3001      1.00000
    156     -19.9341      1.00000
    157     -19.8387      1.00000
    158     -19.6028      1.00000
    159     -19.2254      1.00000
    160     -19.0582      1.00000
    161     -18.9075      1.00000
    162     -18.7695      1.00000
    163     -18.6288      1.00000
    164     -18.4676      1.00000
    165     -14.6530      1.00000
    166     -14.5563      1.00000
    167     -13.7538      1.00000
    168     -13.4758      1.00000
    169     -13.3830      1.00000
    170     -12.7542      1.00000
    171     -12.5442      1.00000
    172     -12.4362      1.00000
    173     -12.3940      1.00000
    174     -12.1470      1.00000
    175     -11.7950      1.00000
    176     -11.7104      1.00000
    177     -11.5959      1.00000
    178     -11.3638      1.00000
    179     -11.3065      1.00000
    180     -11.2063      1.00000
    181     -11.1648      1.00000
    182     -11.0196      1.00000
    183     -10.7692      1.00000
    184     -10.7175      1.00000
    185     -10.5699      1.00000
    186     -10.4988      1.00000
    187     -10.3364      1.00000
    188     -10.2422      1.00000
    189     -10.1082      1.00000
    190     -10.0703      1.00000
    191      -9.9271      1.00000
    192      -9.8859      1.00000
    193      -9.8192      1.00000
    194      -9.7771      1.00000
    195      -9.7452      1.00000
    196      -9.6855      1.00000
    197      -9.6083      1.00000
    198      -9.4899      1.00000
    199      -9.3854      1.00000
    200      -9.3274      1.00000
    201      -9.2209      1.00000
    202      -9.1208      1.00000
    203      -9.0422      1.00000
    204      -8.9306      1.00000
    205      -8.9098      1.00000
    206      -8.8405      1.00000
    207      -8.8286      1.00000
    208      -8.7516      1.00000
    209      -8.7031      1.00000
    210      -8.6457      1.00000
    211      -8.5617      1.00000
    212      -8.5352      1.00000
    213      -8.4921      1.00000
    214      -8.4425      1.00000
    215      -8.3775      1.00000
    216      -8.3104      1.00000
    217      -8.2683      1.00000
    218      -8.1289      1.00000
    219      -8.0520      1.00000
    220      -8.0124      1.00000
    221      -8.0111      1.00000
    222      -7.9561      1.00000
    223      -7.8248      1.00000
    224      -7.7637      1.00000
    225      -7.6826      1.00000
    226      -7.6635      1.00000
    227      -7.6000      1.00000
    228      -7.5201      1.00000
    229      -7.4466      1.00000
    230      -7.4092      1.00000
    231      -7.3621      1.00000
    232      -7.3384      1.00000
    233      -7.3184      1.00000
    234      -7.2007      1.00000
    235      -7.1815      1.00000
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    239      -6.9550      1.00000
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    256      -6.2150      1.00000
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    260      -6.0693      1.00000
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    290      -5.2353      1.00000
    291      -5.2111      1.00000
    292      -5.2041      1.00000
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    299      -4.9952      1.00000
    300      -4.9894      1.00000
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    304      -4.8890      1.00000
    305      -4.8800      1.00000
    306      -4.8444      1.00000
    307      -4.8209      1.00000
    308      -4.7630      1.00000
    309      -4.7085      1.00000
    310      -4.6905      1.00000
    311      -4.6637      1.00000
    312      -4.6124      1.00000
    313      -4.6082      1.00000
    314      -4.5839      1.00000
    315      -4.5415      1.00000
    316      -4.5239      1.00000
    317      -4.4857      1.00000
    318      -4.4720      1.00000
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    384      -0.1980      1.00000
    385      -0.0876      1.00000
    386       1.3996      1.00000
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    388       4.0008      0.00000
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    390       4.4975      0.00000
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    455       7.6390      0.00000
    456       7.6573      0.00000
    457       7.6956      0.00000
    458       7.7276      0.00000
    459       7.7308      0.00000
    460       7.7738      0.00000
    461       7.7945      0.00000
    462       7.8508      0.00000
    463       7.8739      0.00000
    464       7.8952      0.00000
    465       7.9226      0.00000
    466       7.9478      0.00000
    467       7.9787      0.00000
    468       8.0158      0.00000
    469       8.0225      0.00000
    470       8.0675      0.00000
    471       8.1086      0.00000
    472       8.1130      0.00000
    473       8.1495      0.00000
    474       8.1639      0.00000
    475       8.1979      0.00000
    476       8.2177      0.00000
    477       8.2610      0.00000
    478       8.2860      0.00000
    479       8.3143      0.00000
    480       8.3476      0.00000
    481       8.3829      0.00000
    482       8.4110      0.00000
    483       8.4345      0.00000
    484       8.4610      0.00000
    485       8.4914      0.00000
    486       8.5145      0.00000
    487       8.5465      0.00000
    488       8.5784      0.00000
    489       8.5828      0.00000
    490       8.6139      0.00000
    491       8.6656      0.00000
    492       8.7106      0.00000
    493       8.7576      0.00000
    494       8.7802      0.00000
    495       8.8040      0.00000
    496       8.8452      0.00000
    497       8.8657      0.00000
    498       8.8885      0.00000
    499       8.9495      0.00000
    500       9.0017      0.00000
    501       9.0170      0.00000
    502       9.0687      0.00000
    503       9.1036      0.00000
    504       9.1349      0.00000
    505       9.1548      0.00000
    506       9.1855      0.00000
    507       9.2147      0.00000
    508       9.2239      0.00000
    509       9.2478      0.00000
    510       9.3129      0.00000
    511       9.3616      0.00000
    512       9.3743      0.00000
    513       9.4358      0.00000
    514       9.4571      0.00000
    515       9.4709      0.00000
    516       9.5108      0.00000
    517       9.5484      0.00000
    518       9.5964      0.00000
    519       9.6318      0.00000
    520       9.6812      0.00000
 Fermi energy:         1.9004157212

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9498      1.00000
      2    -140.9490      1.00000
      3    -140.2177      1.00000
      4    -138.7483      1.00000
      5    -138.6642      1.00000
      6    -137.8900      1.00000
      7    -136.6763      1.00000
      8    -136.2116      1.00000
      9    -113.6550      1.00000
     10    -107.2788      1.00000
     11    -107.0217      1.00000
     12    -106.7728      1.00000
     13    -106.5280      1.00000
     14    -106.4689      1.00000
     15    -106.3040      1.00000
     16    -106.2207      1.00000
     17    -106.1160      1.00000
     18    -105.9938      1.00000
     19    -105.9513      1.00000
     20    -105.5833      1.00000
     21    -104.9944      1.00000
     22    -104.8204      1.00000
     23    -104.7063      1.00000
     24     -95.1881      1.00000
     25     -95.1881      1.00000
     26     -95.1728      1.00000
     27     -95.1720      1.00000
     28     -95.1479      1.00000
     29     -95.1448      1.00000
     30     -94.4558      1.00000
     31     -94.4397      1.00000
     32     -94.4108      1.00000
     33     -93.0216      1.00000
     34     -92.9604      1.00000
     35     -92.9439      1.00000
     36     -92.9045      1.00000
     37     -92.8625      1.00000
     38     -92.8339      1.00000
     39     -92.1850      1.00000
     40     -92.0711      1.00000
     41     -92.0649      1.00000
     42     -90.9010      1.00000
     43     -90.8918      1.00000
     44     -90.8816      1.00000
     45     -90.4319      1.00000
     46     -90.4268      1.00000
     47     -90.4165      1.00000
     48     -69.5940      1.00000
     49     -69.5802      1.00000
     50     -69.4937      1.00000
     51     -67.0376      1.00000
     52     -67.0020      1.00000
     53     -66.9841      1.00000
     54     -66.7817      1.00000
     55     -66.7375      1.00000
     56     -66.7321      1.00000
     57     -66.5285      1.00000
     58     -66.4976      1.00000
     59     -66.4794      1.00000
     60     -66.2806      1.00000
     61     -66.2592      1.00000
     62     -66.2400      1.00000
     63     -66.2295      1.00000
     64     -66.1987      1.00000
     65     -66.1524      1.00000
     66     -66.0660      1.00000
     67     -66.0609      1.00000
     68     -65.9935      1.00000
     69     -65.9716      1.00000
     70     -65.9528      1.00000
     71     -65.9018      1.00000
     72     -65.8616      1.00000
     73     -65.8519      1.00000
     74     -65.8209      1.00000
     75     -65.7575      1.00000
     76     -65.7316      1.00000
     77     -65.6924      1.00000
     78     -65.6819      1.00000
     79     -65.6761      1.00000
     80     -65.6651      1.00000
     81     -65.3639      1.00000
     82     -65.3233      1.00000
     83     -65.2450      1.00000
     84     -64.7675      1.00000
     85     -64.7325      1.00000
     86     -64.6670      1.00000
     87     -64.5874      1.00000
     88     -64.5481      1.00000
     89     -64.5103      1.00000
     90     -64.4812      1.00000
     91     -64.4376      1.00000
     92     -64.3835      1.00000
     93     -26.1186      1.00000
     94     -26.0524      1.00000
     95     -25.6893      1.00000
     96     -25.2099      1.00000
     97     -25.0672      1.00000
     98     -24.9756      1.00000
     99     -24.9054      1.00000
    100     -24.8650      1.00000
    101     -24.7164      1.00000
    102     -24.5629      1.00000
    103     -24.2394      1.00000
    104     -24.1948      1.00000
    105     -23.8818      1.00000
    106     -23.8535      1.00000
    107     -23.7956      1.00000
    108     -23.7472      1.00000
    109     -23.6705      1.00000
    110     -23.3973      1.00000
    111     -23.3404      1.00000
    112     -23.2873      1.00000
    113     -23.2018      1.00000
    114     -23.1609      1.00000
    115     -23.1489      1.00000
    116     -23.1083      1.00000
    117     -22.9961      1.00000
    118     -22.9480      1.00000
    119     -22.8737      1.00000
    120     -22.8179      1.00000
    121     -22.8054      1.00000
    122     -22.5982      1.00000
    123     -22.5377      1.00000
    124     -22.4252      1.00000
    125     -22.3534      1.00000
    126     -22.2685      1.00000
    127     -22.2450      1.00000
    128     -22.2063      1.00000
    129     -22.1581      1.00000
    130     -22.1055      1.00000
    131     -22.0745      1.00000
    132     -22.0190      1.00000
    133     -21.9638      1.00000
    134     -21.9463      1.00000
    135     -21.9004      1.00000
    136     -21.8295      1.00000
    137     -21.7919      1.00000
    138     -21.7481      1.00000
    139     -21.7236      1.00000
    140     -21.5514      1.00000
    141     -21.5241      1.00000
    142     -21.4962      1.00000
    143     -21.4723      1.00000
    144     -21.3871      1.00000
    145     -21.2617      1.00000
    146     -21.2481      1.00000
    147     -21.0195      1.00000
    148     -20.9190      1.00000
    149     -20.8679      1.00000
    150     -20.7613      1.00000
    151     -20.6726      1.00000
    152     -20.6246      1.00000
    153     -20.4367      1.00000
    154     -20.3601      1.00000
    155     -20.3001      1.00000
    156     -19.9336      1.00000
    157     -19.8384      1.00000
    158     -19.6022      1.00000
    159     -19.2254      1.00000
    160     -19.0582      1.00000
    161     -18.9074      1.00000
    162     -18.7695      1.00000
    163     -18.6288      1.00000
    164     -18.4674      1.00000
    165     -14.6503      1.00000
    166     -14.5547      1.00000
    167     -13.7503      1.00000
    168     -13.4736      1.00000
    169     -13.3812      1.00000
    170     -12.7501      1.00000
    171     -12.5423      1.00000
    172     -12.4326      1.00000
    173     -12.3896      1.00000
    174     -12.1466      1.00000
    175     -11.7924      1.00000
    176     -11.7084      1.00000
    177     -11.5945      1.00000
    178     -11.3584      1.00000
    179     -11.3034      1.00000
    180     -11.2042      1.00000
    181     -11.1626      1.00000
    182     -11.0114      1.00000
    183     -10.7661      1.00000
    184     -10.7128      1.00000
    185     -10.5668      1.00000
    186     -10.4961      1.00000
    187     -10.3345      1.00000
    188     -10.2394      1.00000
    189     -10.1025      1.00000
    190     -10.0678      1.00000
    191      -9.9211      1.00000
    192      -9.8842      1.00000
    193      -9.8154      1.00000
    194      -9.7753      1.00000
    195      -9.7433      1.00000
    196      -9.6845      1.00000
    197      -9.6073      1.00000
    198      -9.4886      1.00000
    199      -9.3812      1.00000
    200      -9.3244      1.00000
    201      -9.2157      1.00000
    202      -9.1078      1.00000
    203      -9.0417      1.00000
    204      -8.9292      1.00000
    205      -8.9064      1.00000
    206      -8.8388      1.00000
    207      -8.8227      1.00000
    208      -8.7490      1.00000
    209      -8.6973      1.00000
    210      -8.6342      1.00000
    211      -8.5572      1.00000
    212      -8.5319      1.00000
    213      -8.4761      1.00000
    214      -8.4383      1.00000
    215      -8.3739      1.00000
    216      -8.3086      1.00000
    217      -8.2659      1.00000
    218      -8.1168      1.00000
    219      -8.0511      1.00000
    220      -8.0111      1.00000
    221      -8.0101      1.00000
    222      -7.9532      1.00000
    223      -7.8195      1.00000
    224      -7.7589      1.00000
    225      -7.6729      1.00000
    226      -7.6567      1.00000
    227      -7.5963      1.00000
    228      -7.5140      1.00000
    229      -7.4415      1.00000
    230      -7.4058      1.00000
    231      -7.3545      1.00000
    232      -7.3279      1.00000
    233      -7.3144      1.00000
    234      -7.1866      1.00000
    235      -7.1779      1.00000
    236      -7.1513      1.00000
    237      -7.0852      1.00000
    238      -7.0132      1.00000
    239      -6.9512      1.00000
    240      -6.8887      1.00000
    241      -6.8213      1.00000
    242      -6.7602      1.00000
    243      -6.7426      1.00000
    244      -6.7120      1.00000
    245      -6.6894      1.00000
    246      -6.6430      1.00000
    247      -6.6152      1.00000
    248      -6.5852      1.00000
    249      -6.5313      1.00000
    250      -6.4706      1.00000
    251      -6.4203      1.00000
    252      -6.3546      1.00000
    253      -6.2981      1.00000
    254      -6.2485      1.00000
    255      -6.2436      1.00000
    256      -6.2068      1.00000
    257      -6.1721      1.00000
    258      -6.1605      1.00000
    259      -6.1089      1.00000
    260      -6.0669      1.00000
    261      -6.0510      1.00000
    262      -6.0161      1.00000
    263      -6.0031      1.00000
    264      -5.9626      1.00000
    265      -5.9538      1.00000
    266      -5.9227      1.00000
    267      -5.8710      1.00000
    268      -5.8608      1.00000
    269      -5.8288      1.00000
    270      -5.8019      1.00000
    271      -5.7579      1.00000
    272      -5.7230      1.00000
    273      -5.7024      1.00000
    274      -5.6830      1.00000
    275      -5.6538      1.00000
    276      -5.6011      1.00000
    277      -5.5758      1.00000
    278      -5.5590      1.00000
    279      -5.5101      1.00000
    280      -5.5064      1.00000
    281      -5.4817      1.00000
    282      -5.4281      1.00000
    283      -5.4199      1.00000
    284      -5.3747      1.00000
    285      -5.3452      1.00000
    286      -5.3058      1.00000
    287      -5.2837      1.00000
    288      -5.2625      1.00000
    289      -5.2402      1.00000
    290      -5.2321      1.00000
    291      -5.2021      1.00000
    292      -5.1939      1.00000
    293      -5.1670      1.00000
    294      -5.1484      1.00000
    295      -5.1153      1.00000
    296      -5.0917      1.00000
    297      -5.0469      1.00000
    298      -5.0230      1.00000
    299      -4.9925      1.00000
    300      -4.9866      1.00000
    301      -4.9704      1.00000
    302      -4.9461      1.00000
    303      -4.9221      1.00000
    304      -4.8833      1.00000
    305      -4.8758      1.00000
    306      -4.8423      1.00000
    307      -4.8166      1.00000
    308      -4.7583      1.00000
    309      -4.7013      1.00000
    310      -4.6799      1.00000
    311      -4.6539      1.00000
    312      -4.6058      1.00000
    313      -4.5988      1.00000
    314      -4.5803      1.00000
    315      -4.5383      1.00000
    316      -4.5210      1.00000
    317      -4.4777      1.00000
    318      -4.4664      1.00000
    319      -4.4447      1.00000
    320      -4.4056      1.00000
    321      -4.3794      1.00000
    322      -4.3544      1.00000
    323      -4.2913      1.00000
    324      -4.2780      1.00000
    325      -4.2339      1.00000
    326      -4.2138      1.00000
    327      -4.1813      1.00000
    328      -4.1607      1.00000
    329      -4.1451      1.00000
    330      -4.1139      1.00000
    331      -4.0454      1.00000
    332      -4.0087      1.00000
    333      -3.9605      1.00000
    334      -3.9237      1.00000
    335      -3.9166      1.00000
    336      -3.8415      1.00000
    337      -3.8284      1.00000
    338      -3.8241      1.00000
    339      -3.7997      1.00000
    340      -3.7798      1.00000
    341      -3.7627      1.00000
    342      -3.7433      1.00000
    343      -3.7077      1.00000
    344      -3.6568      1.00000
    345      -3.6042      1.00000
    346      -3.5771      1.00000
    347      -3.5544      1.00000
    348      -3.5347      1.00000
    349      -3.4839      1.00000
    350      -3.3450      1.00000
    351      -3.3380      1.00000
    352      -3.3126      1.00000
    353      -3.2921      1.00000
    354      -3.2606      1.00000
    355      -3.2434      1.00000
    356      -3.2229      1.00000
    357      -3.1826      1.00000
    358      -3.1258      1.00000
    359      -3.0829      1.00000
    360      -3.0453      1.00000
    361      -2.9505      1.00000
    362      -2.9093      1.00000
    363      -2.8638      1.00000
    364      -2.8452      1.00000
    365      -2.7684      1.00000
    366      -2.7603      1.00000
    367      -2.6896      1.00000
    368      -2.6715      1.00000
    369      -2.5564      1.00000
    370      -2.5175      1.00000
    371      -2.4677      1.00000
    372      -2.3165      1.00000
    373      -2.2893      1.00000
    374      -2.1540      1.00000
    375      -1.8068      1.00000
    376      -1.6958      1.00000
    377      -1.6542      1.00000
    378      -1.4460      1.00000
    379      -1.2750      1.00000
    380      -1.1295      1.00000
    381      -0.1404      1.00000
    382      -0.1353      1.00000
    383      -0.0895      1.00000
    384       0.0091      1.00000
    385       0.1570      1.00000
    386       2.5211      0.00000
    387       3.3973      0.00000
    388       4.0473      0.00000
    389       4.4704      0.00000
    390       4.5390      0.00000
    391       4.5884      0.00000
    392       4.7065      0.00000
    393       4.7696      0.00000
    394       5.0365      0.00000
    395       5.1121      0.00000
    396       5.1913      0.00000
    397       5.2312      0.00000
    398       5.3568      0.00000
    399       5.3924      0.00000
    400       5.4646      0.00000
    401       5.5401      0.00000
    402       5.5430      0.00000
    403       5.6349      0.00000
    404       5.6891      0.00000
    405       5.7517      0.00000
    406       5.7736      0.00000
    407       5.7986      0.00000
    408       5.8624      0.00000
    409       5.9603      0.00000
    410       5.9829      0.00000
    411       6.0346      0.00000
    412       6.0562      0.00000
    413       6.1324      0.00000
    414       6.1794      0.00000
    415       6.3017      0.00000
    416       6.3103      0.00000
    417       6.3352      0.00000
    418       6.3633      0.00000
    419       6.4001      0.00000
    420       6.4281      0.00000
    421       6.4528      0.00000
    422       6.5148      0.00000
    423       6.5871      0.00000
    424       6.6191      0.00000
    425       6.6537      0.00000
    426       6.6564      0.00000
    427       6.7763      0.00000
    428       6.8149      0.00000
    429       6.8213      0.00000
    430       6.8498      0.00000
    431       6.8795      0.00000
    432       6.9361      0.00000
    433       7.0186      0.00000
    434       7.0227      0.00000
    435       7.0638      0.00000
    436       7.1101      0.00000
    437       7.1427      0.00000
    438       7.1554      0.00000
    439       7.1860      0.00000
    440       7.2372      0.00000
    441       7.2698      0.00000
    442       7.2976      0.00000
    443       7.3066      0.00000
    444       7.3131      0.00000
    445       7.3738      0.00000
    446       7.4237      0.00000
    447       7.4251      0.00000
    448       7.4761      0.00000
    449       7.5012      0.00000
    450       7.5269      0.00000
    451       7.5369      0.00000
    452       7.5417      0.00000
    453       7.6106      0.00000
    454       7.6305      0.00000
    455       7.6510      0.00000
    456       7.6688      0.00000
    457       7.7054      0.00000
    458       7.7426      0.00000
    459       7.7472      0.00000
    460       7.7875      0.00000
    461       7.8094      0.00000
    462       7.8615      0.00000
    463       7.8949      0.00000
    464       7.9105      0.00000
    465       7.9324      0.00000
    466       7.9608      0.00000
    467       7.9864      0.00000
    468       8.0290      0.00000
    469       8.0341      0.00000
    470       8.0780      0.00000
    471       8.1156      0.00000
    472       8.1274      0.00000
    473       8.1595      0.00000
    474       8.1722      0.00000
    475       8.2066      0.00000
    476       8.2250      0.00000
    477       8.2733      0.00000
    478       8.3003      0.00000
    479       8.3216      0.00000
    480       8.3565      0.00000
    481       8.3907      0.00000
    482       8.4220      0.00000
    483       8.4513      0.00000
    484       8.4696      0.00000
    485       8.5008      0.00000
    486       8.5352      0.00000
    487       8.5574      0.00000
    488       8.5875      0.00000
    489       8.5964      0.00000
    490       8.6250      0.00000
    491       8.6756      0.00000
    492       8.7222      0.00000
    493       8.7801      0.00000
    494       8.7963      0.00000
    495       8.8234      0.00000
    496       8.8554      0.00000
    497       8.8801      0.00000
    498       8.9032      0.00000
    499       8.9603      0.00000
    500       9.0090      0.00000
    501       9.0249      0.00000
    502       9.0787      0.00000
    503       9.1274      0.00000
    504       9.1464      0.00000
    505       9.1600      0.00000
    506       9.1978      0.00000
    507       9.2225      0.00000
    508       9.2385      0.00000
    509       9.2573      0.00000
    510       9.3234      0.00000
    511       9.3830      0.00000
    512       9.3866      0.00000
    513       9.4504      0.00000
    514       9.4702      0.00000
    515       9.4804      0.00000
    516       9.5227      0.00000
    517       9.5577      0.00000
    518       9.6034      0.00000
    519       9.6402      0.00000
    520       9.6965      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
-79.962  15.998 -16.265  -0.032   0.060   0.039  -0.028   0.054
 15.998   3.731  -6.573   0.002  -0.011   0.000   0.002  -0.011
-16.265  -6.573  15.451  -0.003   0.013   0.004  -0.001  -0.002
 -0.032   0.002  -0.003 -73.030  -0.013  -0.027 -63.677  -0.010
  0.060  -0.011   0.013  -0.013 -73.070  -0.017  -0.010 -63.709
  0.039   0.000   0.004  -0.027  -0.017 -73.023  -0.025  -0.017
 -0.028   0.002  -0.001 -63.677  -0.010  -0.025 -55.575  -0.008
  0.054  -0.011  -0.002  -0.010 -63.709  -0.017  -0.008 -55.601
  0.033   0.002   0.007  -0.025  -0.017 -63.669  -0.022  -0.016
 -0.011   0.007  -0.005   8.726  -0.010   0.002   5.134  -0.010
  0.055   0.005  -0.054  -0.010   8.689   0.010  -0.010   5.106
 -0.007  -0.020   0.046   0.002   0.010   8.719   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.032   0.022  -0.001
 -0.013   0.005  -0.006   0.056  -0.026  -0.001   0.048  -0.023
 -0.029   0.008  -0.037   0.013   0.068  -0.010   0.013   0.060
 -0.021  -0.006   0.009  -0.001   0.023   0.058  -0.001   0.020
  0.006   0.002   0.005   0.018   0.001   0.019   0.013   0.001
  0.000  -0.005   0.069  -0.002   0.002  -0.002  -0.001   0.001
  0.016  -0.004  -0.007  -0.050   0.019   0.002  -0.046   0.017
  0.014  -0.010   0.054  -0.005  -0.045  -0.004  -0.005  -0.045
  0.002   0.003   0.026   0.002  -0.017  -0.050   0.001  -0.012
  0.006   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.016  -0.021  -0.001   0.031  -0.024  -0.001
 -0.017  -0.002  -0.001   0.042  -0.009  -0.001   0.039  -0.007
 -0.009   0.018  -0.012  -0.004   0.024   0.019  -0.005   0.019
  0.014   0.010  -0.010  -0.001   0.006   0.037  -0.001   0.003
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.001   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.014   0.001  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.005  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.005   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.930  15.982 -16.278  -0.040   0.068   0.049  -0.035   0.058
 15.982   3.751  -6.508   0.007  -0.016  -0.005   0.007  -0.013
-16.278  -6.508  15.813  -0.020   0.000   0.039  -0.011   0.004
 -0.040   0.007  -0.020 -73.035  -0.006  -0.015 -63.682  -0.005
  0.068  -0.016   0.000  -0.006 -72.984  -0.013  -0.005 -63.648
  0.049  -0.005   0.039  -0.015  -0.013 -73.035  -0.020  -0.012
 -0.035   0.007  -0.011 -63.682  -0.005  -0.020 -55.578  -0.005
  0.058  -0.013   0.004  -0.005 -63.648  -0.012  -0.005 -55.554
  0.045  -0.006   0.020  -0.020  -0.012 -63.677  -0.023  -0.011
 -0.032  -0.001   0.021   8.669  -0.002   0.062   5.087  -0.002
  0.050   0.003   0.025  -0.002   8.765   0.004  -0.002   5.188
  0.032  -0.007  -0.047   0.062   0.004   8.629   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.001   0.001   0.058  -0.024   0.001   0.051  -0.020
  0.029  -0.034   0.040   0.020   0.085  -0.022   0.017   0.076
 -0.015  -0.003   0.000   0.001   0.014   0.061   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.004   0.002
 -0.042   0.015   0.089  -0.021  -0.001   0.030  -0.021  -0.001
  0.006  -0.001  -0.004  -0.050   0.020  -0.001  -0.043   0.018
 -0.073   0.018   0.068  -0.017  -0.063   0.017  -0.015  -0.055
  0.004  -0.000   0.016  -0.001  -0.012  -0.051  -0.001  -0.013
  0.016  -0.005  -0.028  -0.020  -0.000  -0.019  -0.017  -0.001
  0.097   0.049  -0.026   0.034   0.002  -0.019   0.030   0.002
 -0.005  -0.001  -0.000   0.022  -0.020   0.002   0.019  -0.018
  0.107   0.035  -0.012   0.019   0.022  -0.026   0.017   0.015
  0.007   0.010  -0.003   0.002   0.027   0.021   0.002   0.025
 -0.031  -0.015   0.006   0.033  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.001   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.005   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.001   0.007   0.016   0.004   0.008   0.023
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.005  -0.006  -0.002   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.012  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.056  -0.000   0.056  -0.240   0.055  -0.060   0.258  -0.059   0.001  -0.007   0.003   0.204  -0.007   0.128   0.056
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.057  -0.358  -0.530  -0.062   0.383   0.015   0.002  -0.009   0.099  -0.069   0.024  -0.006
  0.001  -0.240   0.001   0.057   2.218  -0.204  -0.062  -0.250   0.220   0.002   0.009  -0.006   0.005  -0.014   0.059   0.023
  0.001   0.055  -0.003  -0.358  -0.204   2.811   0.383   0.220  -0.889  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.037
  0.001  -0.060  -0.001  -0.530  -0.062   0.383   0.592   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.074  -0.027   0.006
 -0.001   0.258  -0.001  -0.062  -0.250   0.220   0.066   0.290  -0.236  -0.002  -0.008   0.007  -0.005   0.015  -0.064  -0.025
 -0.001  -0.059   0.002   0.383   0.220  -0.889  -0.408  -0.236   0.977   0.010   0.007  -0.025   0.198   0.004   0.079   0.039
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.099   0.005  -0.182  -0.108  -0.005   0.198   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.007   0.000  -0.069  -0.014  -0.004   0.074   0.015   0.004  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.024   0.059  -0.073  -0.027  -0.064   0.079   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.056  -0.000  -0.006   0.023  -0.037   0.006  -0.025   0.039  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.162   0.004   0.015   0.176  -0.005  -0.017  -0.005   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.002  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.008   0.003   0.007  -0.008  -0.000  -0.000   0.000   0.002   0.002   0.003  -0.010
 -0.000   0.010   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   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  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.014   0.009  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.003
 -0.000  -0.000  -0.000  -0.004  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.116  -0.304   0.378   0.127   0.330  -0.412  -0.004  -0.009   0.012  -0.135  -0.011  -0.146   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.080  -0.055  -0.056   0.091   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.304   0.001   0.052   0.150  -0.170  -0.056  -0.159   0.184   0.002   0.005  -0.005   0.032  -0.009   0.002   0.037
  0.000   0.378  -0.001  -0.080  -0.170   0.238   0.091   0.184  -0.264  -0.002  -0.005   0.007  -0.089  -0.008  -0.094  -0.030
  0.000   0.127  -0.000  -0.055  -0.056   0.091   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.081   0.045  -0.033   0.003
 -0.000   0.330  -0.001  -0.056  -0.159   0.184   0.060   0.168  -0.199  -0.002  -0.005   0.006  -0.035   0.009  -0.002  -0.040
 -0.000  -0.412   0.001   0.091   0.184  -0.264  -0.103  -0.199   0.293   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.081  -0.035   0.097   0.003   0.001  -0.003   0.019   0.006   0.025  -0.003
 -0.000  -0.011   0.000  -0.041  -0.009  -0.008   0.045   0.009   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.146   0.001   0.030   0.002  -0.094  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.030   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.006   0.053   0.014   0.006  -0.058  -0.000  -0.000   0.002  -0.004  -0.002  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2666: real time      0.2672
    STRESS:  cpu time      2.9220: real time      2.9290
    FORCOR:  cpu time      0.4485: real time      0.4496
    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   991.34298   991.34298   991.34298
  Ewald    3151.08257  -411.82620 -6128.67852  -401.20335   -15.08269 -1811.47950
  Hartree 25740.84875 22750.28924 17715.94669  -392.18364    -6.44327 -1747.15906
  E(xc)   -4579.92488 -4579.90705 -4578.72781    -0.05967     0.19503    -0.29140
  Local  -44266.75450-37723.68754-26976.00568   790.53036    19.92712  3560.26454
  n-local   441.85659   427.15850   416.49017     1.56140    -1.69440     2.18441
  augment  3754.90815  3756.01927  3759.77937     1.05398     0.01246    -0.82124
  Kinetic 14765.59621 14790.10144 14799.58110     0.08352     2.94071    -2.70279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.04414    -0.50936    -0.27171    -0.21739    -0.14505    -0.00503
  in kB      -0.72450    -0.35343    -0.18854    -0.15084    -0.10064    -0.00349
  external pressure =       -0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.03
      direct lattice vectors                 reciprocal lattice vectors
    13.898796889  0.138375341  0.032827033     0.071532052  0.041809408  0.000156798
    -6.826170613 11.679327745 -0.100681654    -0.000849158  0.085130906  0.000677871
     0.034619288 -0.112270952 14.143003170    -0.000172077  0.000508990  0.070710802

  length of vectors
    13.899524464 13.528245955 14.143491150     0.082854605  0.085137840  0.070712844


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.156E+03 0.469E+03   -.267E+03 0.154E+03 -.458E+03   0.374E+01 0.177E+01 -.102E+02
   0.199E+03 -.659E+02 0.327E+03   -.198E+03 0.702E+02 -.320E+03   -.124E+01 -.434E+01 -.704E+01
   -.595E+02 -.265E+03 -.210E+03   0.624E+02 0.274E+03 0.217E+03   -.301E+01 -.927E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.507E+00 -.239E+01 -.135E+01
   0.257E+03 0.189E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.183E+01 0.242E+01 0.183E+01
   -.283E+02 -.296E+03 -.221E+03   0.262E+02 0.296E+03 0.221E+03   0.213E+01 0.245E+00 -.209E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.190E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.124E+03 -.588E+03 -.256E+03   0.941E+01 -.360E+01 -.820E+01
   -.346E+02 0.333E+03 0.287E+03   0.353E+02 -.332E+03 -.285E+03   -.647E+00 -.656E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.474E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.734E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.505E+01
   -.266E+03 0.125E+01 -.280E+03   0.266E+03 -.468E+01 0.273E+03   0.416E+00 0.342E+01 0.729E+01
   0.292E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.357E+01 -.394E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.516E+01 -.122E+01 -.682E+00
   -.496E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.151E+01 0.287E+01 0.366E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.167E+01 0.601E+01 0.106E+00
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.472E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.276E+00 0.111E+01 0.563E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.830E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.746E+02   -.359E+03 0.254E+03 -.807E+02   0.655E+00 -.665E+01 0.602E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.139E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.611E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.448E+01 0.889E+00 0.406E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.596E+00 -.578E+01 0.519E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.493E+01 0.251E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.129E+03   -.441E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.296E+00 -.185E+00 -.297E+01
   0.191E+03 -.823E+02 0.816E+02   -.192E+03 0.828E+02 -.874E+02   0.995E+00 -.596E+00 0.590E+01
   -.723E+02 0.764E+02 -.862E+02   0.741E+02 -.746E+02 0.918E+02   -.188E+01 -.184E+01 -.585E+01
   -.130E+03 0.915E+02 -.143E+03   0.130E+03 -.910E+02 0.142E+03   0.252E+00 -.535E+00 0.123E+01
   -.537E+02 0.103E+03 -.112E+03   0.540E+02 -.104E+03 0.111E+03   -.144E+00 0.997E+00 0.167E+01
   0.713E+02 0.135E+03 0.564E+02   -.751E+02 -.135E+03 -.540E+02   0.397E+01 0.566E+00 -.261E+01
   -.934E+02 -.489E+02 0.839E+02   0.902E+02 0.532E+02 -.821E+02   0.340E+01 -.447E+01 -.186E+01
   -.126E+03 -.436E+02 0.102E+03   0.131E+03 0.412E+02 -.101E+03   -.556E+01 0.247E+01 -.109E+01
   -.171E+03 -.163E+03 0.498E+02   0.173E+03 0.165E+03 -.505E+02   -.168E+01 -.243E+01 0.788E+00
   0.622E+02 -.683E+02 0.129E+03   -.617E+02 0.626E+02 -.134E+03   -.468E+00 0.598E+01 0.511E+01
   0.868E+02 0.702E+02 -.432E+02   -.849E+02 -.714E+02 0.471E+02   -.194E+01 0.129E+01 -.408E+01
   -.105E+03 0.215E+03 -.165E+03   0.138E+03 -.217E+03 0.171E+03   -.337E+02 0.116E+01 -.595E+01
   -.202E+03 0.220E+03 -.946E+02   0.218E+03 -.236E+03 0.917E+02   -.167E+02 0.169E+02 0.289E+01
   0.632E+02 -.136E+03 -.254E+03   -.446E+02 0.146E+03 0.277E+03   -.186E+02 -.103E+02 -.234E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.339E+03   -.214E+02 0.532E+01 0.227E+02
   0.223E+03 0.616E+02 0.296E+03   -.227E+03 -.494E+02 -.324E+03   0.427E+01 -.123E+02 0.276E+02
   0.273E+02 -.885E+02 -.365E+03   -.323E+01 0.101E+03 0.386E+03   -.242E+02 -.121E+02 -.213E+02
   -.106E+03 -.113E+03 0.273E+03   0.136E+03 0.951E+02 -.281E+03   -.302E+02 0.182E+02 0.793E+01
   -.900E+02 -.246E+03 -.234E+03   0.102E+03 0.263E+03 0.241E+03   -.121E+02 -.171E+02 -.633E+01
   0.180E+03 -.215E+03 0.142E+03   -.197E+03 0.232E+03 -.140E+03   0.175E+02 -.168E+02 -.199E+01
   -.156E+03 -.180E+00 0.201E+03   0.153E+03 0.127E+02 -.205E+03   0.304E+01 -.124E+02 0.332E+01
   -.162E+03 -.906E+02 -.319E+03   0.166E+03 0.778E+02 0.338E+03   -.381E+01 0.128E+02 -.190E+02
   0.115E+03 -.356E+02 0.346E+03   -.995E+02 0.193E+02 -.370E+03   -.157E+02 0.164E+02 0.243E+02
   0.807E+02 0.111E+03 -.296E+03   -.102E+03 -.955E+02 0.319E+03   0.215E+02 -.154E+02 -.235E+02
   -.257E+02 0.141E+03 0.262E+03   -.660E+00 -.153E+03 -.279E+03   0.264E+02 0.128E+02 0.173E+02
   0.480E+02 0.133E+03 -.398E+03   -.687E+02 -.125E+03 0.423E+03   0.208E+02 -.736E+01 -.250E+02
   -.193E+03 0.141E+03 0.282E+03   0.188E+03 -.155E+03 -.300E+03   0.458E+01 0.143E+02 0.179E+02
   0.118E+03 0.150E+03 -.309E+03   -.138E+03 -.140E+03 0.328E+03   0.206E+02 -.101E+02 -.196E+02
   -.641E+02 -.797E+02 0.330E+03   0.465E+02 0.696E+02 -.354E+03   0.177E+02 0.101E+02 0.247E+02
   -.802E+02 -.261E+03 -.229E+02   0.712E+02 0.272E+03 0.277E+02   0.909E+01 -.108E+02 -.475E+01
   -.690E+02 -.202E+03 -.111E+03   0.662E+02 0.208E+03 0.121E+03   0.281E+01 -.622E+01 -.976E+01
   0.365E+03 -.492E+02 0.234E+03   -.393E+03 0.356E+02 -.244E+03   0.281E+02 0.136E+02 0.975E+01
   -.145E+03 0.370E+03 -.300E+02   0.170E+03 -.387E+03 0.424E+02   -.255E+02 0.171E+02 -.124E+02
   -.365E+03 -.276E+03 -.422E+02   0.377E+03 0.301E+03 0.566E+02   -.117E+02 -.255E+02 -.144E+02
   0.361E+03 0.409E+02 0.562E+02   -.388E+03 -.640E+02 -.517E+02   0.268E+02 0.232E+02 -.451E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.249E+03 -.175E+03   -.378E+02 0.534E+01 0.523E+01
   0.463E+03 -.461E+02 -.182E+03   -.485E+03 0.449E+02 0.196E+03   0.218E+02 0.133E+01 -.134E+02
   -.952E+01 0.437E+03 -.123E+03   0.285E+02 -.455E+03 0.146E+03   -.190E+02 0.179E+02 -.235E+02
   0.806E+02 -.386E+03 0.218E+02   -.103E+03 0.402E+03 -.384E+02   0.227E+02 -.157E+02 0.166E+02
   -.369E+03 0.834E+02 0.286E+02   0.394E+03 -.704E+02 -.425E+02   -.255E+02 -.130E+02 0.139E+02
   0.244E+03 -.348E+03 -.675E+02   -.278E+03 0.363E+03 0.640E+02   0.347E+02 -.150E+02 0.354E+01
   0.473E+02 -.334E+03 0.134E+03   -.715E+02 0.347E+03 -.157E+03   0.243E+02 -.134E+02 0.235E+02
   -.330E+03 -.151E+03 -.236E+03   0.350E+03 0.183E+03 0.243E+03   -.195E+02 -.328E+02 -.686E+01
   -.372E+03 0.366E+02 -.625E+02   0.400E+03 -.177E+02 0.528E+02   -.276E+02 -.190E+02 0.965E+01
   0.327E+03 0.314E+03 -.141E+03   -.331E+03 -.346E+03 0.140E+03   0.410E+01 0.319E+02 0.125E+01
   0.524E+02 0.210E+03 0.128E+03   -.507E+02 -.216E+03 -.136E+03   -.169E+01 0.573E+01 0.797E+01
   0.241E+02 0.229E+03 0.184E+03   -.456E+02 -.223E+03 -.184E+03   0.217E+02 -.631E+01 0.147E+00
   -.955E+02 -.212E+03 -.387E+03   0.106E+03 0.220E+03 0.406E+03   -.107E+02 -.721E+01 -.199E+02
   -.745E+02 -.308E+03 -.376E+03   0.772E+02 0.322E+03 0.396E+03   -.269E+01 -.137E+02 -.203E+02
   0.175E+03 0.148E+03 -.289E+03   -.201E+03 -.131E+03 0.313E+03   0.270E+02 -.167E+02 -.240E+02
   -.841E+01 0.194E+03 0.300E+03   -.162E+02 -.203E+03 -.325E+03   0.247E+02 0.865E+01 0.245E+02
   -.309E+02 -.224E+03 0.377E+03   0.375E+02 0.223E+03 -.408E+03   -.672E+01 0.115E+01 0.308E+02
   0.373E+02 0.232E+03 -.452E+03   -.417E+02 -.230E+03 0.483E+03   0.444E+01 -.164E+01 -.316E+02
   0.546E+02 0.314E+03 0.404E+03   -.575E+02 -.328E+03 -.422E+03   0.283E+01 0.136E+02 0.176E+02
   0.268E+03 -.485E+01 -.276E+03   -.275E+03 -.193E+02 0.299E+03   0.626E+01 0.243E+02 -.231E+02
   -.132E+03 -.121E+03 0.347E+03   0.151E+03 0.975E+02 -.368E+03   -.190E+02 0.237E+02 0.209E+02
   -.306E+03 -.261E+03 0.354E+03   0.327E+03 0.252E+03 -.381E+03   -.216E+02 0.943E+01 0.273E+02
   0.469E+01 -.184E+03 -.406E+03   0.196E+02 0.188E+03 0.433E+03   -.243E+02 -.378E+01 -.269E+02
   0.108E+03 0.426E+03 0.458E+03   -.118E+03 -.439E+03 -.481E+03   0.102E+02 0.130E+02 0.225E+02
   0.220E+03 -.502E+02 0.276E+03   -.218E+03 0.749E+02 -.290E+03   -.270E+01 -.248E+02 0.142E+02
   -.177E+03 0.475E+02 -.319E+03   0.175E+03 -.699E+02 0.343E+03   0.133E+01 0.224E+02 -.242E+02
   0.359E+03 -.125E+03 0.269E+03   -.357E+03 0.151E+03 -.284E+03   -.103E+01 -.270E+02 0.142E+02
   0.178E+03 0.893E+02 0.355E+03   -.176E+03 -.779E+02 -.373E+03   -.274E+01 -.113E+02 0.185E+02
   -.169E+03 0.155E+02 -.315E+03   0.160E+03 -.395E+02 0.329E+03   0.893E+01 0.242E+02 -.142E+02
   -.274E+03 0.815E+02 -.318E+03   0.273E+03 -.106E+03 0.330E+03   0.983E+00 0.250E+02 -.120E+02
   0.183E+03 -.382E+03 0.174E+02   -.194E+03 0.403E+03 -.136E+02   0.105E+02 -.205E+02 -.386E+01
   0.158E+03 -.449E+03 0.554E+02   -.162E+03 0.471E+03 -.587E+02   0.480E+01 -.226E+02 0.331E+01
   0.756E+02 0.213E+03 -.417E+02   -.735E+02 -.221E+03 0.191E+02   -.209E+01 0.795E+01 0.227E+02
   -.127E+03 0.822E+01 -.197E+03   0.122E+03 -.105E+02 0.193E+03   0.550E+01 0.224E+01 0.406E+01
   0.163E+03 0.255E+03 -.146E+03   -.169E+03 -.253E+03 0.120E+03   0.559E+01 -.203E+01 0.258E+02
   0.340E+03 0.324E+03 0.109E+03   -.358E+03 -.338E+03 -.119E+03   0.181E+02 0.142E+02 0.105E+02
   -.321E+03 -.545E+02 -.281E+02   0.343E+03 0.662E+02 0.566E+01   -.220E+02 -.117E+02 0.225E+02
   -.405E+03 -.734E+02 -.102E+03   0.421E+03 0.856E+02 0.795E+02   -.157E+02 -.122E+02 0.226E+02
   0.114E+03 -.350E+03 -.117E+03   -.120E+03 0.367E+03 0.905E+02   0.575E+01 -.167E+02 0.267E+02
   0.310E+03 0.687E+02 0.495E+02   -.326E+03 -.818E+02 -.241E+02   0.164E+02 0.131E+02 -.255E+02
   -.879E+02 0.232E+03 0.335E+02   0.936E+02 -.238E+03 -.790E+01   -.573E+01 0.598E+01 -.257E+02
   0.384E+03 0.514E+02 0.112E+03   -.398E+03 -.592E+02 -.106E+03   0.147E+02 0.792E+01 -.518E+01
   0.308E+03 -.139E+02 0.622E+02   -.340E+03 0.154E+02 -.658E+02   0.321E+02 -.145E+01 0.372E+01
   -.262E+03 0.457E+03 -.713E+02   0.273E+03 -.481E+03 0.799E+02   -.105E+02 0.244E+02 -.866E+01
   -.216E+03 0.500E+03 -.104E+03   0.225E+03 -.521E+03 0.112E+03   -.811E+01 0.215E+02 -.814E+01
   -.181E+03 -.197E+03 0.837E+02   0.193E+03 0.200E+03 -.593E+02   -.125E+02 -.307E+01 -.245E+02
   -.172E+03 -.268E+03 0.823E+02   0.178E+03 0.285E+03 -.591E+02   -.613E+01 -.167E+02 -.232E+02
   -.109E+03 -.257E+03 -.257E+02   0.103E+03 0.252E+03 0.458E+02   0.528E+01 0.478E+01 -.202E+02
 -----------------------------------------------------------------------------------------------
   -.205E+02 -.109E+02 0.354E+02   0.682E-12 0.313E-12 0.995E-13   0.205E+02 0.108E+02 -.358E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93430      4.01214      3.24596         0.005515     -0.030258      0.515403
     -1.32769      2.57170     12.48030        -0.048076     -0.023861     -0.020658
     12.29137      2.84773      1.43826        -0.039042     -0.045611      0.038089
      3.11598      7.69655      7.81375         0.007696      0.013478      0.007443
      4.02424      3.86528      6.26579        -0.054175      0.011990      0.046787
     -1.26834     10.38608     10.93971        -0.000910     -0.000634      0.102014
      5.21960      9.13000      1.39332         0.037776     -0.026602     -0.036362
      8.38015      1.34183      3.03119        -0.085502     -0.026463     -0.084132
      8.66635      8.88506     12.74467        -0.004626      0.023639      0.064776
     -3.75325     11.37810     12.79131         0.054829     -0.025631     -0.001465
      5.59741      8.82804     12.50426         0.012045      0.007341     -0.011000
      8.39074      9.17848      1.52567        -0.065699     -0.015963     -0.015250
      1.49920      2.70932      1.65050        -0.055408      0.014931     -0.120021
     -1.39949      5.14315      7.67600        -0.024959     -0.022358     -0.055818
      9.89023      4.12615      3.18583        -0.040739     -0.001143     -0.023705
      5.37894      1.32019      3.05120        -0.278636      0.078624     -0.012841
      1.71538      5.07577     10.98322        -0.074016      0.028945     -0.013252
      8.64507      1.15722      6.10194         0.066864      0.174130      0.249764
     -1.40171     10.49385      7.88303        -0.073372      0.041537     -0.060633
      5.33024      6.71439      3.21541         0.018784      0.012734     -0.118256
      1.75580     10.46359     10.92856        -0.012505     -0.000759      0.009951
     -2.77001      7.76569     10.82961         0.030710     -0.003628     -0.026131
      8.57519      6.48189      6.40584        -0.073696      0.040422     -0.079361
     -1.36584      5.07039     10.89756        -0.009328      0.015397      0.081831
      5.58156      1.34470      6.28267        -0.018876     -0.030382     -0.032358
      5.51175      6.57817      6.42813        -0.027358      0.015628     -0.001141
     -2.96078      7.74180      7.69483         0.000072     -0.033964      0.019795
      3.72848      3.98561      3.14806         0.116920     -0.043170     -0.157437
      3.20263      7.75147     10.97911         0.000615      0.058675     -0.025511
     10.19098      3.92601      6.30897        -0.008375     -0.095657      0.003886
      3.00850      0.03254      1.81240         0.100171     -0.016125     -0.010488
      1.69344      5.04934      7.73007         0.015238     -0.076762     -0.016062
      1.71820     10.31224      7.71084         0.020726      0.034144      0.035626
      1.76131      2.50026     12.60892         0.032414     -0.036557      0.033714
      8.38071      6.70512      3.19738         0.009371     -0.044881      0.029047
     11.03548      0.01127     12.41498         0.045234      0.004676      0.017262
     10.76689      0.23416      1.27976         0.013460      0.064084      0.008819
     11.96313      1.17286      1.42713        -0.084785     -0.044240      0.020090
     -1.37059      8.76540     10.77148         0.002611      0.000148     -0.019111
      0.05124      5.27277     11.43500         0.049220     -0.004376     -0.002553
     -1.92706      6.70858      7.16516        -0.023680      0.017069     -0.005342
      2.25714      6.42673      7.24224        -0.026705     -0.010987     -0.005718
      7.02744      1.54802      6.70472        -0.039447     -0.042551     -0.023229
      5.18998     10.57764     12.19308         0.024680     -0.053375     -0.011276
      6.71134      9.61872      1.60780         0.092466      0.038113      0.001416
     -5.13023     10.36944     12.83522        -0.006965     -0.037107      0.006012
      8.61397      2.94487      3.03804        -0.039328      0.132028     -0.077184
      4.89841      5.16592      6.70162        -0.024322      0.028662      0.016548
      4.57291      2.85873      2.56410         0.067560      0.100023      0.103845
      2.34212      8.88769     11.47236         0.022289     -0.025297      0.006500
      0.26516     10.07934      7.37087         0.028322     -0.010451     -0.005742
      9.19931      4.93161      6.92024         0.024334     -0.004908      0.025294
      0.23952      2.28273     12.21239        -0.007566     -0.016565     -0.031800
      2.05075      1.17797      2.19379         0.034078     -0.134458      0.039414
      6.96031      6.42232      2.63984        -0.012612     -0.072437      0.016246
     11.16135      3.57709      2.21809         0.013038      0.002658      0.009336
     -2.36890     10.94083     11.94043         0.006711     -0.014611     -0.021610
     -1.86977      3.67690     11.42528         0.023409     -0.031874      0.013013
     11.53346      4.01297      7.04492         0.037093      0.032696      0.008626
      4.64813      7.54376      7.30894         0.043388     -0.027214     -0.052581
      4.95875      0.10995      6.87766         0.013412      0.006783      0.001290
      4.66037      7.93928     11.27273         0.003401     -0.004011     -0.009998
      4.68466      8.11468      2.50393        -0.013903      0.043592      0.004649
      4.22699      0.07354      2.74152        -0.014701      0.001547     -0.019534
     -4.26607      7.60741      6.89500         0.012332     -0.006139      0.002277
      2.27810      3.65290     11.75383         0.009392     -0.008101     -0.015182
      2.31080      3.92519      2.62260         0.096180     -0.022025      0.017467
      3.00343     11.62351     11.42885        -0.066248     -0.017897     -0.051893
      8.80183      8.11408      2.88752        -0.038958      0.026731     -0.032529
      2.34330     11.47959      6.98338        -0.037710     -0.042918     -0.016889
      2.60308      3.97135      7.08835        -0.001614      0.053406     -0.022035
     -4.12548      8.19377     11.70470         0.013763      0.006419      0.001095
      9.51089      0.75677      1.92873         0.056321     -0.035528     -0.025522
     -0.16112      2.87909      1.97464         0.033343     -0.025330      0.017964
      0.21330     10.79089     11.47528         0.015267     -0.006163      0.004243
     -2.30017      6.12228     11.39061         0.018492     -0.022737     -0.009855
      0.30041      4.89783      7.19565         0.045799      0.015352      0.001160
      2.50481      9.03505      7.18126        -0.032558      0.010288      0.002046
      4.76232      2.57396      6.86488         0.001115     -0.017480     -0.025235
      7.20179      8.50555     12.17123        -0.009193      0.015881     -0.033871
      4.25626     10.53515      1.67449        -0.067801      0.076214      0.001511
      2.49847      1.26212     12.24019        -0.019350      0.026243     -0.021337
      9.33188      5.67087      2.60233         0.062656      0.024808      0.005775
      6.89842      6.63329      6.99832         0.023921     -0.000249     -0.025114
      6.94342      1.00160      2.43815         0.121881      0.005944     -0.046636
     -2.40430      9.13366      7.45679         0.005911      0.009120      0.005409
      2.68634      6.41597     11.47604        -0.011238     -0.024505      0.030224
      4.25813      5.37323      2.88589         0.043344     -0.027008     -0.014445
     11.74096      1.35311     12.14124         0.052040      0.065117     -0.006632
     -4.52465     10.40365      1.92730         0.026835      0.045063     -0.012424
      9.67054      2.50975      6.49054        -0.066272     -0.079852     -0.009356
     -1.65146      3.00512     13.96717         0.028842     -0.027662     -0.078167
     -1.44840     11.05100      9.46615         0.011494      0.025934     -0.021072
     -1.32038      4.93681      9.38845         0.009533      0.015891      0.003612
      3.05471      7.68222      9.40249        -0.021768     -0.011035      0.042549
      5.41049      1.39700      4.79396         0.008285     -0.034197      0.089175
      4.88343      8.57025     14.04814         0.010985      0.018992     -0.049015
      3.50212      0.25611      0.39009        -0.021497      0.006781      0.027397
     10.42744      4.26669      4.84352        -0.005221     -0.026186      0.013219
      5.33647      6.95667      4.99114        -0.026101      0.003723      0.044751
     -3.25115      7.43436      9.14819         0.009708      0.000690     -0.032753
      1.82072      4.94748      9.22582        -0.005620      0.017836     -0.014101
      3.61624      3.78689      4.72061        -0.024969      0.041321      0.033834
     10.42583      0.09144     13.88468        -0.005658     -0.000697      0.074681
      8.82056      8.37363      0.08545        -0.019598      0.014134     -0.026503
      8.70445      0.70263      4.45670        -0.002151      0.014605     -0.148441
      1.99752     10.39976      9.19087        -0.023888     -0.014760     -0.046551
      1.81662      2.88623     14.07499        -0.023417     -0.029421      0.039745
      8.33453      6.52249      4.71448         0.028253      0.030572     -0.001494
 -----------------------------------------------------------------------------------
    total drift:                                0.063269     -0.145221     -0.398218


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33439871 eV

  energy  without entropy=    -1005.33439871  energy(sigma->0) =    -1005.33439871
 
 d Force = 0.6626934E-03[ 0.539E-03, 0.787E-03]  d Energy = 0.5586627E-03 0.104E-03
 d Force =-0.1179124E+01[-0.118E+01,-0.118E+01]  d Ewald  =-0.1169873E+01-0.925E-02


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


    POTLOK:  cpu time      2.2911: real time      2.2966


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


 stress matrix after NEB project (eV)
     -1.04414     -0.21764     -0.00503
     -0.21739     -0.50936     -0.14519
     -0.00564     -0.14505     -0.27171
  FORCES: max atom, RMS     0.516320    0.094688
  FORCE total and by dimension    0.988570    0.515403
  Stress total and by dimension    1.249118    1.044137


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


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

 real space projection operators:
  total allocation   :      46613.84 KBytes
  max/ min on nodes  :       1743.97       1027.15

    ORTHCH:  cpu time      0.1668: real time      0.1672
    POTLOK:  cpu time      2.2944: real time      2.2998
    EDDIAG:  cpu time      0.5059: real time      0.5071
     LOOP+:  cpu time     31.2535: real time     31.3329


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




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


    TRIAL :  cpu time      3.1890: real time      3.1966
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1965: real time      3.2041

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.1296632E-03  (-0.2054717E-03)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2121920 magnetization       0.0270477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.27349498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37042465
  PAW double counting   =     84682.35193425   -92115.91991774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60889618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33451858 eV

  energy without entropy =    -1005.33451858  energy(sigma->0) =    -1005.33451858


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




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


    TRIAL :  cpu time      2.5717: real time      2.5778
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5729: real time      2.5796

 eigenvalue-minimisations  :  2270
 total energy-change (2. order) :-0.4284288E-05  (-0.4283969E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2121920 magnetization       0.0270477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.27349498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37042465
  PAW double counting   =     84682.35193425   -92115.91991774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60890047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452286 eV

  energy without entropy =    -1005.33452286  energy(sigma->0) =    -1005.33452286


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




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


    TRIAL :  cpu time      2.0149: real time      2.0198
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0158: real time      2.0210

 eigenvalue-minimisations  :  1470
 total energy-change (2. order) :-0.3594614E-06  (-0.3592553E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2121920 magnetization       0.0270477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.27349498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37042465
  PAW double counting   =     84682.35193425   -92115.91991774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60890083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452322 eV

  energy without entropy =    -1005.33452322  energy(sigma->0) =    -1005.33452322


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




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


    TRIAL :  cpu time      1.8311: real time      1.8355
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8323: real time      1.8370

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1032604E-06  (-0.1042076E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2121920 magnetization       0.0270477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.27349498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37042465
  PAW double counting   =     84682.35193425   -92115.91991774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60890093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452333 eV

  energy without entropy =    -1005.33452333  energy(sigma->0) =    -1005.33452333


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




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


    TRIAL :  cpu time      1.6248: real time      1.6290
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      1.7684: real time      1.7732

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.5900802E-07  (-0.5746200E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2113580 magnetization       0.0269755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.27349498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37042465
  PAW double counting   =     84682.35193425   -92115.91991774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60890099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452339 eV

  energy without entropy =    -1005.33452339  energy(sigma->0) =    -1005.33452339


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




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


    POTLOK:  cpu time      0.4582: real time      0.4593
    SETDIJ:  cpu time      1.7711: real time      1.7754
    TRIAL :  cpu time      1.8463: real time      1.8509
    CORREC:  cpu time      3.2589: real time      3.2668
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4780: real time      7.4966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5354932E-04  (-0.5362815E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2107937 magnetization       0.0269612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.34219767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34901675
  PAW double counting   =     84684.20673211   -92117.83563206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.45782039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33446984 eV

  energy without entropy =    -1005.33446984  energy(sigma->0) =    -1005.33446984


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




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


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8368: real time      1.8411
    TRIAL :  cpu time      1.8957: real time      1.9004
    CORREC:  cpu time      2.7288: real time      2.7352
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.0769: real time      7.0939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7339768E-05  ( 0.3980215E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2111753 magnetization       0.0269499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.23367482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34549679
  PAW double counting   =     84684.02056229   -92117.58777806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.62451481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33447718 eV

  energy without entropy =    -1005.33447718  energy(sigma->0) =    -1005.33447718


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




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


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8278: real time      1.8321
    TRIAL :  cpu time      1.8473: real time      1.8520
    CORREC:  cpu time     13.3742: real time     13.4073
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time     17.6555: real time     17.6993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1237581E-04  (-0.1869609E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2124436 magnetization       0.0270875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.28541884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35059937
  PAW double counting   =     84683.79385352   -92117.36698183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57197320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33448955 eV

  energy without entropy =    -1005.33448955  energy(sigma->0) =    -1005.33448955


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




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


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.8261: real time      1.8305
    TRIAL :  cpu time      1.9508: real time      1.9557
    CORREC:  cpu time      3.2189: real time      3.2269
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.6045: real time      7.6234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7095950E-06  (-0.1867890E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2122975 magnetization       0.0270306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.34328274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36189561
  PAW double counting   =     84683.04984029   -92116.63971012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.50866331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33448884 eV

  energy without entropy =    -1005.33448884  energy(sigma->0) =    -1005.33448884


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




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


    POTLOK:  cpu time      0.4591: real time      0.4602
    SETDIJ:  cpu time      1.8733: real time      1.8777
    TRIAL :  cpu time      1.9744: real time      1.9793
    CORREC:  cpu time      3.2378: real time      3.2457
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.6887: real time      7.7077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1711660E-04  (-0.2520703E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2122692 magnetization       0.0269954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.31873215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36133217
  PAW double counting   =     84683.03585267   -92116.61380630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54458378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33450596 eV

  energy without entropy =    -1005.33450596  energy(sigma->0) =    -1005.33450596


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




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


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8437: real time      1.8480
    TRIAL :  cpu time      1.9346: real time      1.9394
    CORREC:  cpu time      3.3014: real time      3.3136
    EDDIAG:  cpu time      0.5575: real time      0.5588
    CHARGE:  cpu time      0.1760: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      8.2728: real time      8.2973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9981886E-06  (-0.1604464E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2122508 magnetization       0.0269873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34231977
  Ewald energy   TEWEN  =     -3388.87372995
  -Hartree energ DENC   =    -66207.31775964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36143803
  PAW double counting   =     84683.05117005   -92116.62970805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54507878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33450696 eV

  energy without entropy =    -1005.33450696  energy(sigma->0) =    -1005.33450696


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


  average scaling for gradient   0.6232


 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 -86.3726       2 -54.2685       3 -52.8172       4 -55.0008       5 -54.9884
       6 -50.7427       7 -51.9596       8 -52.7250       9 -50.2799      10-103.8836
      11-104.7604      12-103.9983      13-105.2938      14-106.1976      15-105.1272
      16-105.3973      17-106.4552      18-105.7013      19-105.1696      20-105.6430
      21-105.4850      22-104.1713      23-105.9478      24 -85.3716      25 -85.3538
      26 -86.3688      27 -84.6373      28 -85.4950      29 -85.6018      30 -84.9217
      31 -83.9429      32 -86.6280      33 -85.5305      34 -85.2193      35 -84.4857
      36 -86.1283      37 -86.3583      38-126.5037      39-122.8875      40-125.6931
      41-125.1287      42-127.4423      43-125.4738      44-125.7010      45-123.3723
      46-122.4874      47-124.7823      48-127.2613      49-125.4923      50-125.5596
      51-125.4822      52-125.2047      53-126.4025      54-124.4789      55-125.0712
      56-124.2182      57-122.6791      58-126.4218      59-125.2399      60-127.1745
      61-125.2449      62-125.3730      63-123.7250      64-124.3155      65-124.9962
      66-125.5236      67-125.2570      68-125.8460      69-124.3798      70-125.5167
      71-127.2328      72-122.5461      73-126.5211      74-124.1785      75-123.1263
      76-125.0022      77-126.3609      78-126.7786      79-126.6413      80-122.6815
      81-126.1818      82-124.8147      83-124.7624      84-126.0965      85-124.0986
      86-124.9190      87-125.8305      88-125.5153      89-126.9219      90-124.1623
      91-125.2124      92-125.6674      93-123.0272      94-125.7117      95-126.9957
      96-125.3897      97-123.6371      98-124.1025      99-125.1003     100-126.1034
     101-124.5772     102-126.5934     103-126.8252     104-127.4004     105-122.2932
     106-124.2858     107-125.6192     108-125.3953     109-125.0241
 
 
 
 E-fermi :   1.9005     XC(G=0):  -6.6192     alpha+bet : -6.0904

 Fermi energy:         1.9005097591

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9494      1.00000
      2    -140.9463      1.00000
      3    -140.2182      1.00000
      4    -138.7484      1.00000
      5    -138.6634      1.00000
      6    -137.8899      1.00000
      7    -136.6766      1.00000
      8    -136.2121      1.00000
      9    -113.7078      1.00000
     10    -107.2790      1.00000
     11    -107.0219      1.00000
     12    -106.7711      1.00000
     13    -106.5265      1.00000
     14    -106.4696      1.00000
     15    -106.3042      1.00000
     16    -106.2207      1.00000
     17    -106.1167      1.00000
     18    -105.9935      1.00000
     19    -105.9509      1.00000
     20    -105.5838      1.00000
     21    -104.9945      1.00000
     22    -104.8212      1.00000
     23    -104.7066      1.00000
     24     -95.1879      1.00000
     25     -95.1851      1.00000
     26     -95.1725      1.00000
     27     -95.1691      1.00000
     28     -95.1448      1.00000
     29     -95.1446      1.00000
     30     -94.4563      1.00000
     31     -94.4402      1.00000
     32     -94.4113      1.00000
     33     -93.0218      1.00000
     34     -92.9606      1.00000
     35     -92.9431      1.00000
     36     -92.9047      1.00000
     37     -92.8622      1.00000
     38     -92.8334      1.00000
     39     -92.1850      1.00000
     40     -92.0711      1.00000
     41     -92.0649      1.00000
     42     -90.9013      1.00000
     43     -90.8921      1.00000
     44     -90.8819      1.00000
     45     -90.4323      1.00000
     46     -90.4273      1.00000
     47     -90.4170      1.00000
     48     -69.6428      1.00000
     49     -69.6260      1.00000
     50     -69.5883      1.00000
     51     -67.0378      1.00000
     52     -67.0022      1.00000
     53     -66.9843      1.00000
     54     -66.7819      1.00000
     55     -66.7377      1.00000
     56     -66.7323      1.00000
     57     -66.5268      1.00000
     58     -66.4959      1.00000
     59     -66.4777      1.00000
     60     -66.2791      1.00000
     61     -66.2577      1.00000
     62     -66.2404      1.00000
     63     -66.2280      1.00000
     64     -66.1992      1.00000
     65     -66.1542      1.00000
     66     -66.0663      1.00000
     67     -66.0611      1.00000
     68     -65.9933      1.00000
     69     -65.9719      1.00000
     70     -65.9530      1.00000
     71     -65.9019      1.00000
     72     -65.8623      1.00000
     73     -65.8527      1.00000
     74     -65.8217      1.00000
     75     -65.7573      1.00000
     76     -65.7313      1.00000
     77     -65.6920      1.00000
     78     -65.6815      1.00000
     79     -65.6758      1.00000
     80     -65.6648      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7676      1.00000
     85     -64.7326      1.00000
     86     -64.6671      1.00000
     87     -64.5882      1.00000
     88     -64.5489      1.00000
     89     -64.5111      1.00000
     90     -64.4815      1.00000
     91     -64.4379      1.00000
     92     -64.3838      1.00000
     93     -26.1200      1.00000
     94     -26.0536      1.00000
     95     -25.6934      1.00000
     96     -25.2114      1.00000
     97     -25.0680      1.00000
     98     -24.9844      1.00000
     99     -24.9058      1.00000
    100     -24.8655      1.00000
    101     -24.7296      1.00000
    102     -24.5634      1.00000
    103     -24.2429      1.00000
    104     -24.1955      1.00000
    105     -23.8874      1.00000
    106     -23.8644      1.00000
    107     -23.7966      1.00000
    108     -23.7518      1.00000
    109     -23.6731      1.00000
    110     -23.4000      1.00000
    111     -23.3419      1.00000
    112     -23.2916      1.00000
    113     -23.2031      1.00000
    114     -23.1622      1.00000
    115     -23.1497      1.00000
    116     -23.1098      1.00000
    117     -23.0098      1.00000
    118     -22.9526      1.00000
    119     -22.8742      1.00000
    120     -22.8273      1.00000
    121     -22.8162      1.00000
    122     -22.5987      1.00000
    123     -22.5382      1.00000
    124     -22.4257      1.00000
    125     -22.3541      1.00000
    126     -22.2696      1.00000
    127     -22.2468      1.00000
    128     -22.2141      1.00000
    129     -22.1890      1.00000
    130     -22.1113      1.00000
    131     -22.0824      1.00000
    132     -22.0302      1.00000
    133     -21.9678      1.00000
    134     -21.9487      1.00000
    135     -21.9160      1.00000
    136     -21.8320      1.00000
    137     -21.7965      1.00000
    138     -21.7563      1.00000
    139     -21.7241      1.00000
    140     -21.5635      1.00000
    141     -21.5450      1.00000
    142     -21.5288      1.00000
    143     -21.4840      1.00000
    144     -21.4009      1.00000
    145     -21.2666      1.00000
    146     -21.2544      1.00000
    147     -21.0216      1.00000
    148     -20.9210      1.00000
    149     -20.8704      1.00000
    150     -20.7628      1.00000
    151     -20.6767      1.00000
    152     -20.6568      1.00000
    153     -20.4425      1.00000
    154     -20.3742      1.00000
    155     -20.3005      1.00000
    156     -19.9348      1.00000
    157     -19.8394      1.00000
    158     -19.6037      1.00000
    159     -19.2261      1.00000
    160     -19.0584      1.00000
    161     -18.9076      1.00000
    162     -18.7702      1.00000
    163     -18.6291      1.00000
    164     -18.4679      1.00000
    165     -14.6525      1.00000
    166     -14.5567      1.00000
    167     -13.7533      1.00000
    168     -13.4756      1.00000
    169     -13.3829      1.00000
    170     -12.7542      1.00000
    171     -12.5440      1.00000
    172     -12.4361      1.00000
    173     -12.3934      1.00000
    174     -12.1473      1.00000
    175     -11.7946      1.00000
    176     -11.7101      1.00000
    177     -11.5959      1.00000
    178     -11.3639      1.00000
    179     -11.3062      1.00000
    180     -11.2060      1.00000
    181     -11.1647      1.00000
    182     -11.0199      1.00000
    183     -10.7692      1.00000
    184     -10.7175      1.00000
    185     -10.5701      1.00000
    186     -10.4991      1.00000
    187     -10.3365      1.00000
    188     -10.2422      1.00000
    189     -10.1081      1.00000
    190     -10.0703      1.00000
    191      -9.9271      1.00000
    192      -9.8859      1.00000
    193      -9.8189      1.00000
    194      -9.7772      1.00000
    195      -9.7446      1.00000
    196      -9.6855      1.00000
    197      -9.6085      1.00000
    198      -9.4900      1.00000
    199      -9.3857      1.00000
    200      -9.3274      1.00000
    201      -9.2205      1.00000
    202      -9.1211      1.00000
    203      -9.0425      1.00000
    204      -8.9308      1.00000
    205      -8.9097      1.00000
    206      -8.8402      1.00000
    207      -8.8284      1.00000
    208      -8.7514      1.00000
    209      -8.7032      1.00000
    210      -8.6459      1.00000
    211      -8.5618      1.00000
    212      -8.5349      1.00000
    213      -8.4920      1.00000
    214      -8.4425      1.00000
    215      -8.3775      1.00000
    216      -8.3101      1.00000
    217      -8.2681      1.00000
    218      -8.1293      1.00000
    219      -8.0522      1.00000
    220      -8.0126      1.00000
    221      -8.0115      1.00000
    222      -7.9564      1.00000
    223      -7.8251      1.00000
    224      -7.7641      1.00000
    225      -7.6820      1.00000
    226      -7.6636      1.00000
    227      -7.6002      1.00000
    228      -7.5202      1.00000
    229      -7.4466      1.00000
    230      -7.4094      1.00000
    231      -7.3619      1.00000
    232      -7.3388      1.00000
    233      -7.3188      1.00000
    234      -7.2011      1.00000
    235      -7.1819      1.00000
    236      -7.1537      1.00000
    237      -7.0903      1.00000
    238      -7.0171      1.00000
    239      -6.9551      1.00000
    240      -6.8916      1.00000
    241      -6.8293      1.00000
    242      -6.7629      1.00000
    243      -6.7448      1.00000
    244      -6.7157      1.00000
    245      -6.6947      1.00000
    246      -6.6470      1.00000
    247      -6.6222      1.00000
    248      -6.5897      1.00000
    249      -6.5322      1.00000
    250      -6.4739      1.00000
    251      -6.4291      1.00000
    252      -6.3580      1.00000
    253      -6.3068      1.00000
    254      -6.2851      1.00000
    255      -6.2473      1.00000
    256      -6.2146      1.00000
    257      -6.1757      1.00000
    258      -6.1639      1.00000
    259      -6.1184      1.00000
    260      -6.0694      1.00000
    261      -6.0571      1.00000
    262      -6.0207      1.00000
    263      -6.0121      1.00000
    264      -5.9684      1.00000
    265      -5.9611      1.00000
    266      -5.9431      1.00000
    267      -5.8907      1.00000
    268      -5.8666      1.00000
    269      -5.8360      1.00000
    270      -5.8078      1.00000
    271      -5.7765      1.00000
    272      -5.7306      1.00000
    273      -5.7090      1.00000
    274      -5.6868      1.00000
    275      -5.6622      1.00000
    276      -5.6036      1.00000
    277      -5.5794      1.00000
    278      -5.5617      1.00000
    279      -5.5500      1.00000
    280      -5.5122      1.00000
    281      -5.4937      1.00000
    282      -5.4349      1.00000
    283      -5.4242      1.00000
    284      -5.3827      1.00000
    285      -5.3604      1.00000
    286      -5.3163      1.00000
    287      -5.3018      1.00000
    288      -5.2721      1.00000
    289      -5.2545      1.00000
    290      -5.2354      1.00000
    291      -5.2114      1.00000
    292      -5.2043      1.00000
    293      -5.1723      1.00000
    294      -5.1512      1.00000
    295      -5.1210      1.00000
    296      -5.0968      1.00000
    297      -5.0576      1.00000
    298      -5.0259      1.00000
    299      -4.9955      1.00000
    300      -4.9895      1.00000
    301      -4.9742      1.00000
    302      -4.9521      1.00000
    303      -4.9245      1.00000
    304      -4.8890      1.00000
    305      -4.8798      1.00000
    306      -4.8447      1.00000
    307      -4.8208      1.00000
    308      -4.7630      1.00000
    309      -4.7086      1.00000
    310      -4.6907      1.00000
    311      -4.6638      1.00000
    312      -4.6124      1.00000
    313      -4.6084      1.00000
    314      -4.5841      1.00000
    315      -4.5419      1.00000
    316      -4.5241      1.00000
    317      -4.4860      1.00000
    318      -4.4723      1.00000
    319      -4.4531      1.00000
    320      -4.4075      1.00000
    321      -4.3814      1.00000
    322      -4.3574      1.00000
    323      -4.3008      1.00000
    324      -4.2883      1.00000
    325      -4.2354      1.00000
    326      -4.2153      1.00000
    327      -4.1847      1.00000
    328      -4.1659      1.00000
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    333      -3.9661      1.00000
    334      -3.9432      1.00000
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    336      -3.8478      1.00000
    337      -3.8375      1.00000
    338      -3.8267      1.00000
    339      -3.8013      1.00000
    340      -3.7866      1.00000
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    342      -3.7460      1.00000
    343      -3.7358      1.00000
    344      -3.6683      1.00000
    345      -3.6076      1.00000
    346      -3.5824      1.00000
    347      -3.5563      1.00000
    348      -3.5431      1.00000
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    350      -3.3668      1.00000
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    352      -3.3256      1.00000
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    354      -3.2741      1.00000
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    360      -3.0513      1.00000
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    364      -2.8498      1.00000
    365      -2.7704      1.00000
    366      -2.7613      1.00000
    367      -2.6904      1.00000
    368      -2.6727      1.00000
    369      -2.5579      1.00000
    370      -2.5193      1.00000
    371      -2.4691      1.00000
    372      -2.3173      1.00000
    373      -2.2912      1.00000
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    375      -1.8070      1.00000
    376      -1.6962      1.00000
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    378      -1.4463      1.00000
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    380      -1.1302      1.00000
    381      -0.3010      1.00000
    382      -0.2902      1.00000
    383      -0.2285      1.00000
    384      -0.2150      1.00000
    385      -0.1049      1.00000
    386       1.3980      1.00000
    387       3.3110      0.00000
    388       4.0008      0.00000
    389       4.3926      0.00000
    390       4.4977      0.00000
    391       4.5389      0.00000
    392       4.5777      0.00000
    393       4.6829      0.00000
    394       4.9851      0.00000
    395       5.0547      0.00000
    396       5.1496      0.00000
    397       5.2181      0.00000
    398       5.3248      0.00000
    399       5.3731      0.00000
    400       5.4247      0.00000
    401       5.4894      0.00000
    402       5.5276      0.00000
    403       5.6139      0.00000
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    406       5.7522      0.00000
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    408       5.8331      0.00000
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    410       5.9503      0.00000
    411       6.0083      0.00000
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    427       6.7613      0.00000
    428       6.8077      0.00000
    429       6.8108      0.00000
    430       6.8377      0.00000
    431       6.8705      0.00000
    432       6.9262      0.00000
    433       6.9849      0.00000
    434       7.0107      0.00000
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    450       7.5162      0.00000
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    478       8.2860      0.00000
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    520       9.6810      0.00000
 Fermi energy:         1.9005097591

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9493      1.00000
      2    -140.9459      1.00000
      3    -140.2182      1.00000
      4    -138.7484      1.00000
      5    -138.6632      1.00000
      6    -137.8899      1.00000
      7    -136.6766      1.00000
      8    -136.2121      1.00000
      9    -113.6808      1.00000
     10    -107.2790      1.00000
     11    -107.0219      1.00000
     12    -106.7711      1.00000
     13    -106.5265      1.00000
     14    -106.4692      1.00000
     15    -106.3042      1.00000
     16    -106.2206      1.00000
     17    -106.1167      1.00000
     18    -105.9935      1.00000
     19    -105.9508      1.00000
     20    -105.5838      1.00000
     21    -104.9945      1.00000
     22    -104.8212      1.00000
     23    -104.7066      1.00000
     24     -95.1878      1.00000
     25     -95.1848      1.00000
     26     -95.1725      1.00000
     27     -95.1687      1.00000
     28     -95.1446      1.00000
     29     -95.1445      1.00000
     30     -94.4563      1.00000
     31     -94.4402      1.00000
     32     -94.4113      1.00000
     33     -93.0217      1.00000
     34     -92.9605      1.00000
     35     -92.9428      1.00000
     36     -92.9046      1.00000
     37     -92.8615      1.00000
     38     -92.8329      1.00000
     39     -92.1849      1.00000
     40     -92.0711      1.00000
     41     -92.0648      1.00000
     42     -90.9013      1.00000
     43     -90.8921      1.00000
     44     -90.8819      1.00000
     45     -90.4323      1.00000
     46     -90.4273      1.00000
     47     -90.4170      1.00000
     48     -69.6185      1.00000
     49     -69.6046      1.00000
     50     -69.5183      1.00000
     51     -67.0378      1.00000
     52     -67.0022      1.00000
     53     -66.9843      1.00000
     54     -66.7819      1.00000
     55     -66.7377      1.00000
     56     -66.7323      1.00000
     57     -66.5268      1.00000
     58     -66.4959      1.00000
     59     -66.4777      1.00000
     60     -66.2791      1.00000
     61     -66.2576      1.00000
     62     -66.2403      1.00000
     63     -66.2280      1.00000
     64     -66.1991      1.00000
     65     -66.1528      1.00000
     66     -66.0663      1.00000
     67     -66.0611      1.00000
     68     -65.9934      1.00000
     69     -65.9719      1.00000
     70     -65.9526      1.00000
     71     -65.9017      1.00000
     72     -65.8623      1.00000
     73     -65.8526      1.00000
     74     -65.8217      1.00000
     75     -65.7572      1.00000
     76     -65.7313      1.00000
     77     -65.6919      1.00000
     78     -65.6813      1.00000
     79     -65.6758      1.00000
     80     -65.6645      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7676      1.00000
     85     -64.7326      1.00000
     86     -64.6671      1.00000
     87     -64.5882      1.00000
     88     -64.5489      1.00000
     89     -64.5111      1.00000
     90     -64.4815      1.00000
     91     -64.4379      1.00000
     92     -64.3838      1.00000
     93     -26.1183      1.00000
     94     -26.0530      1.00000
     95     -25.6887      1.00000
     96     -25.2100      1.00000
     97     -25.0673      1.00000
     98     -24.9748      1.00000
     99     -24.9055      1.00000
    100     -24.8652      1.00000
    101     -24.7158      1.00000
    102     -24.5633      1.00000
    103     -24.2389      1.00000
    104     -24.1940      1.00000
    105     -23.8818      1.00000
    106     -23.8539      1.00000
    107     -23.7960      1.00000
    108     -23.7466      1.00000
    109     -23.6705      1.00000
    110     -23.3974      1.00000
    111     -23.3409      1.00000
    112     -23.2870      1.00000
    113     -23.2021      1.00000
    114     -23.1607      1.00000
    115     -23.1494      1.00000
    116     -23.1085      1.00000
    117     -22.9955      1.00000
    118     -22.9479      1.00000
    119     -22.8740      1.00000
    120     -22.8172      1.00000
    121     -22.8047      1.00000
    122     -22.5986      1.00000
    123     -22.5381      1.00000
    124     -22.4256      1.00000
    125     -22.3537      1.00000
    126     -22.2688      1.00000
    127     -22.2449      1.00000
    128     -22.2063      1.00000
    129     -22.1582      1.00000
    130     -22.1058      1.00000
    131     -22.0748      1.00000
    132     -22.0186      1.00000
    133     -21.9635      1.00000
    134     -21.9461      1.00000
    135     -21.9007      1.00000
    136     -21.8290      1.00000
    137     -21.7914      1.00000
    138     -21.7473      1.00000
    139     -21.7236      1.00000
    140     -21.5512      1.00000
    141     -21.5244      1.00000
    142     -21.4961      1.00000
    143     -21.4729      1.00000
    144     -21.3875      1.00000
    145     -21.2619      1.00000
    146     -21.2485      1.00000
    147     -21.0201      1.00000
    148     -20.9195      1.00000
    149     -20.8685      1.00000
    150     -20.7617      1.00000
    151     -20.6735      1.00000
    152     -20.6252      1.00000
    153     -20.4372      1.00000
    154     -20.3627      1.00000
    155     -20.3005      1.00000
    156     -19.9344      1.00000
    157     -19.8391      1.00000
    158     -19.6031      1.00000
    159     -19.2261      1.00000
    160     -19.0583      1.00000
    161     -18.9075      1.00000
    162     -18.7702      1.00000
    163     -18.6290      1.00000
    164     -18.4677      1.00000
    165     -14.6499      1.00000
    166     -14.5551      1.00000
    167     -13.7498      1.00000
    168     -13.4734      1.00000
    169     -13.3811      1.00000
    170     -12.7500      1.00000
    171     -12.5421      1.00000
    172     -12.4325      1.00000
    173     -12.3890      1.00000
    174     -12.1469      1.00000
    175     -11.7920      1.00000
    176     -11.7081      1.00000
    177     -11.5944      1.00000
    178     -11.3585      1.00000
    179     -11.3032      1.00000
    180     -11.2039      1.00000
    181     -11.1625      1.00000
    182     -11.0117      1.00000
    183     -10.7661      1.00000
    184     -10.7129      1.00000
    185     -10.5670      1.00000
    186     -10.4964      1.00000
    187     -10.3347      1.00000
    188     -10.2393      1.00000
    189     -10.1025      1.00000
    190     -10.0677      1.00000
    191      -9.9211      1.00000
    192      -9.8842      1.00000
    193      -9.8152      1.00000
    194      -9.7754      1.00000
    195      -9.7426      1.00000
    196      -9.6845      1.00000
    197      -9.6075      1.00000
    198      -9.4887      1.00000
    199      -9.3814      1.00000
    200      -9.3243      1.00000
    201      -9.2153      1.00000
    202      -9.1081      1.00000
    203      -9.0420      1.00000
    204      -8.9294      1.00000
    205      -8.9063      1.00000
    206      -8.8384      1.00000
    207      -8.8224      1.00000
    208      -8.7488      1.00000
    209      -8.6974      1.00000
    210      -8.6343      1.00000
    211      -8.5573      1.00000
    212      -8.5316      1.00000
    213      -8.4761      1.00000
    214      -8.4383      1.00000
    215      -8.3739      1.00000
    216      -8.3083      1.00000
    217      -8.2657      1.00000
    218      -8.1173      1.00000
    219      -8.0512      1.00000
    220      -8.0112      1.00000
    221      -8.0106      1.00000
    222      -7.9535      1.00000
    223      -7.8198      1.00000
    224      -7.7593      1.00000
    225      -7.6727      1.00000
    226      -7.6565      1.00000
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    240      -6.8885      1.00000
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    256      -6.2065      1.00000
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    260      -6.0670      1.00000
    261      -6.0509      1.00000
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    263      -6.0031      1.00000
    264      -5.9626      1.00000
    265      -5.9537      1.00000
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    268      -5.8603      1.00000
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    300      -4.9867      1.00000
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    508       9.2386      0.00000
    509       9.2573      0.00000
    510       9.3234      0.00000
    511       9.3830      0.00000
    512       9.3867      0.00000
    513       9.4503      0.00000
    514       9.4699      0.00000
    515       9.4803      0.00000
    516       9.5227      0.00000
    517       9.5575      0.00000
    518       9.6033      0.00000
    519       9.6402      0.00000
    520       9.6964      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
-79.970  16.003 -16.270  -0.032   0.059   0.038  -0.028   0.054
 16.003   3.731  -6.571   0.002  -0.011   0.000   0.002  -0.011
-16.270  -6.571  15.446  -0.003   0.013   0.004  -0.001  -0.002
 -0.032   0.002  -0.003 -73.052  -0.013  -0.027 -63.695  -0.010
  0.059  -0.011   0.013  -0.013 -73.091  -0.017  -0.010 -63.727
  0.038   0.000   0.004  -0.027  -0.017 -73.044  -0.025  -0.017
 -0.028   0.002  -0.001 -63.695  -0.010  -0.025 -55.591  -0.008
  0.054  -0.011  -0.002  -0.010 -63.727  -0.017  -0.008 -55.617
  0.033   0.002   0.007  -0.025  -0.017 -63.687  -0.022  -0.016
 -0.011   0.007  -0.005   8.714  -0.010   0.002   5.124  -0.010
  0.055   0.005  -0.054  -0.010   8.678   0.010  -0.010   5.096
 -0.008  -0.020   0.046   0.002   0.010   8.707   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.032   0.022  -0.001
 -0.013   0.005  -0.006   0.056  -0.026  -0.001   0.047  -0.023
 -0.029   0.008  -0.037   0.013   0.067  -0.010   0.013   0.060
 -0.021  -0.006   0.009  -0.001   0.023   0.058  -0.001   0.020
  0.006   0.003   0.005   0.018   0.001   0.018   0.013   0.001
  0.000  -0.005   0.069  -0.002   0.002  -0.002  -0.001   0.001
  0.016  -0.004  -0.007  -0.050   0.020   0.002  -0.046   0.017
  0.014  -0.010   0.054  -0.005  -0.045  -0.004  -0.005  -0.044
  0.002   0.003   0.026   0.002  -0.017  -0.049   0.001  -0.012
  0.006   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.016  -0.021  -0.001   0.031  -0.024  -0.001
 -0.017  -0.002  -0.001   0.042  -0.010  -0.001   0.039  -0.007
 -0.009   0.018  -0.012  -0.004   0.024   0.019  -0.005   0.019
  0.014   0.010  -0.010  -0.001   0.006   0.037  -0.001   0.003
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.001   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.015   0.000  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.005  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.005   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.939  15.987 -16.284  -0.040   0.068   0.049  -0.036   0.057
 15.987   3.750  -6.507   0.008  -0.016  -0.005   0.007  -0.013
-16.284  -6.507  15.807  -0.020   0.000   0.039  -0.011   0.004
 -0.040   0.008  -0.020 -73.057  -0.006  -0.015 -63.701  -0.005
  0.068  -0.016   0.000  -0.006 -73.006  -0.013  -0.005 -63.666
  0.049  -0.005   0.039  -0.015  -0.013 -73.056  -0.020  -0.012
 -0.036   0.007  -0.011 -63.701  -0.005  -0.020 -55.593  -0.004
  0.057  -0.013   0.004  -0.005 -63.666  -0.012  -0.004 -55.570
  0.044  -0.006   0.020  -0.020  -0.012 -63.696  -0.023  -0.011
 -0.033  -0.001   0.021   8.657  -0.002   0.062   5.077  -0.002
  0.050   0.003   0.025  -0.002   8.753   0.004  -0.002   5.178
  0.032  -0.007  -0.047   0.062   0.004   8.617   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.001   0.001   0.058  -0.024   0.001   0.050  -0.021
  0.029  -0.034   0.040   0.021   0.085  -0.022   0.017   0.076
 -0.015  -0.003   0.000   0.001   0.014   0.061   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.004   0.002
 -0.041   0.015   0.089  -0.021  -0.001   0.030  -0.021  -0.001
  0.006  -0.001  -0.004  -0.050   0.020  -0.001  -0.042   0.019
 -0.072   0.018   0.068  -0.018  -0.063   0.017  -0.015  -0.054
  0.004  -0.000   0.017  -0.001  -0.011  -0.051  -0.001  -0.013
  0.016  -0.005  -0.028  -0.021  -0.000  -0.019  -0.017  -0.001
  0.096   0.049  -0.026   0.034   0.002  -0.020   0.030   0.002
 -0.005  -0.001  -0.000   0.022  -0.020   0.002   0.019  -0.018
  0.107   0.035  -0.012   0.019   0.021  -0.026   0.017   0.014
  0.007   0.010  -0.003   0.002   0.027   0.020   0.002   0.025
 -0.031  -0.015   0.006   0.033  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.001   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.005   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.000   0.007   0.016   0.004   0.008   0.023
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.005  -0.007  -0.002   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.012  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.056  -0.000   0.056  -0.239   0.055  -0.060   0.256  -0.059   0.001  -0.007   0.003   0.204  -0.007   0.128   0.056
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.057  -0.358  -0.530  -0.062   0.383   0.015   0.002  -0.009   0.099  -0.067   0.024  -0.006
  0.001  -0.239   0.001   0.057   2.218  -0.205  -0.062  -0.250   0.220   0.002   0.009  -0.006   0.005  -0.014   0.060   0.023
  0.001   0.055  -0.003  -0.358  -0.205   2.812   0.383   0.220  -0.889  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.036
  0.001  -0.060  -0.001  -0.530  -0.062   0.383   0.592   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.073  -0.027   0.006
 -0.001   0.256  -0.001  -0.062  -0.250   0.220   0.066   0.290  -0.237  -0.002  -0.008   0.007  -0.005   0.015  -0.066  -0.025
 -0.001  -0.059   0.002   0.383   0.220  -0.889  -0.408  -0.237   0.977   0.010   0.007  -0.025   0.198   0.004   0.079   0.038
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.099   0.005  -0.182  -0.108  -0.005   0.198   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.007   0.000  -0.067  -0.014  -0.004   0.073   0.015   0.004  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.024   0.060  -0.073  -0.027  -0.066   0.079   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.056  -0.000  -0.006   0.023  -0.036   0.006  -0.025   0.038  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.162   0.004   0.015   0.176  -0.004  -0.017  -0.005   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.002  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.008   0.003   0.007  -0.008  -0.000  -0.000   0.000   0.002   0.002   0.003  -0.010
 -0.000   0.010   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   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  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.014   0.010  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.004  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.116  -0.304   0.378   0.127   0.330  -0.412  -0.004  -0.009   0.012  -0.135  -0.011  -0.146   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.080  -0.055  -0.056   0.091   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.304   0.001   0.052   0.150  -0.170  -0.056  -0.158   0.184   0.002   0.005  -0.005   0.032  -0.009   0.002   0.037
  0.000   0.378  -0.001  -0.080  -0.170   0.238   0.091   0.184  -0.264  -0.002  -0.005   0.007  -0.089  -0.007  -0.093  -0.030
  0.000   0.127  -0.000  -0.055  -0.056   0.091   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.081   0.045  -0.033   0.003
 -0.000   0.330  -0.001  -0.056  -0.158   0.184   0.060   0.168  -0.199  -0.002  -0.005   0.006  -0.035   0.010  -0.002  -0.040
 -0.000  -0.412   0.001   0.091   0.184  -0.264  -0.103  -0.199   0.293   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.081  -0.035   0.097   0.003   0.001  -0.003   0.019   0.006   0.025  -0.003
 -0.000  -0.011   0.000  -0.041  -0.009  -0.007   0.045   0.010   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.146   0.001   0.030   0.002  -0.093  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.030   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.006   0.053   0.014   0.006  -0.058  -0.000  -0.000   0.002  -0.004  -0.002  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0088: real time      0.0088
    FORNL :  cpu time      0.2947: real time      0.2954
    STRESS:  cpu time      2.7474: real time      2.7539
    FORCOR:  cpu time      0.4207: real time      0.4217
    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   991.34232   991.34232   991.34232
  Ewald    3151.20289  -411.77694 -6128.64533  -401.26032   -15.06312 -1811.55646
  Hartree 25740.92564 22750.43723 17715.95373  -392.29581    -6.39709 -1747.27936
  E(xc)   -4579.90795 -4579.89046 -4578.71071    -0.05969     0.19512    -0.29132
  Local  -44266.92986-37723.90156-26976.02166   790.72671    19.85744  3560.48324
  n-local   441.99061   427.28459   416.61899     1.56881    -1.70204     2.19628
  augment  3754.97534  3756.08734  3759.84648     1.05144     0.01273    -0.82226
  Kinetic 14765.53494 14790.03147 14799.51477     0.08710     2.94222    -2.69583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.86607    -0.38602    -0.10142    -0.18178    -0.15474     0.03429
  in kB      -0.60094    -0.26785    -0.07037    -0.12613    -0.10737     0.02379
  external pressure =       -0.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.03
      direct lattice vectors                 reciprocal lattice vectors
    13.898789103  0.138365951  0.032813037     0.071532120  0.041809409  0.000156864
    -6.826174772 11.679345867 -0.100672910    -0.000849099  0.085130807  0.000677856
     0.034605047 -0.112268834 14.143004017    -0.000172005  0.000508978  0.070710798

  length of vectors
    13.899516551 13.528263633 14.143491946     0.082854665  0.085137740  0.070712839


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.156E+03 0.469E+03   -.267E+03 0.154E+03 -.458E+03   0.375E+01 0.178E+01 -.101E+02
   0.199E+03 -.659E+02 0.327E+03   -.198E+03 0.702E+02 -.320E+03   -.124E+01 -.434E+01 -.704E+01
   -.594E+02 -.265E+03 -.210E+03   0.624E+02 0.274E+03 0.217E+03   -.301E+01 -.927E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.508E+00 -.238E+01 -.134E+01
   0.258E+03 0.189E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.184E+01 0.242E+01 0.184E+01
   -.283E+02 -.296E+03 -.221E+03   0.262E+02 0.296E+03 0.221E+03   0.213E+01 0.245E+00 -.210E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.190E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.124E+03 -.588E+03 -.256E+03   0.941E+01 -.360E+01 -.820E+01
   -.346E+02 0.333E+03 0.287E+03   0.353E+02 -.332E+03 -.285E+03   -.648E+00 -.656E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.473E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.735E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.505E+01
   -.266E+03 0.127E+01 -.280E+03   0.266E+03 -.470E+01 0.273E+03   0.416E+00 0.342E+01 0.729E+01
   0.292E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.356E+01 -.394E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.516E+01 -.122E+01 -.681E+00
   -.496E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.151E+01 0.287E+01 0.366E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.166E+01 0.600E+01 0.977E-01
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.472E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.275E+00 0.110E+01 0.562E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.834E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.746E+02   -.359E+03 0.254E+03 -.807E+02   0.655E+00 -.664E+01 0.601E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.142E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.612E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.447E+01 0.890E+00 0.406E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.595E+00 -.578E+01 0.519E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.493E+01 0.251E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.129E+03   -.441E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.297E+00 -.185E+00 -.297E+01
   0.191E+03 -.823E+02 0.817E+02   -.192E+03 0.828E+02 -.874E+02   0.994E+00 -.596E+00 0.590E+01
   -.723E+02 0.764E+02 -.862E+02   0.741E+02 -.746E+02 0.918E+02   -.188E+01 -.183E+01 -.585E+01
   -.130E+03 0.915E+02 -.143E+03   0.130E+03 -.910E+02 0.142E+03   0.252E+00 -.535E+00 0.123E+01
   -.537E+02 0.103E+03 -.112E+03   0.540E+02 -.104E+03 0.111E+03   -.143E+00 0.997E+00 0.167E+01
   0.713E+02 0.135E+03 0.564E+02   -.751E+02 -.135E+03 -.540E+02   0.398E+01 0.565E+00 -.261E+01
   -.934E+02 -.489E+02 0.839E+02   0.902E+02 0.532E+02 -.821E+02   0.340E+01 -.447E+01 -.186E+01
   -.126E+03 -.436E+02 0.102E+03   0.131E+03 0.412E+02 -.101E+03   -.556E+01 0.247E+01 -.109E+01
   -.171E+03 -.163E+03 0.498E+02   0.173E+03 0.165E+03 -.506E+02   -.168E+01 -.243E+01 0.788E+00
   0.622E+02 -.683E+02 0.129E+03   -.617E+02 0.626E+02 -.134E+03   -.466E+00 0.598E+01 0.511E+01
   0.868E+02 0.702E+02 -.432E+02   -.849E+02 -.714E+02 0.471E+02   -.194E+01 0.129E+01 -.408E+01
   -.105E+03 0.215E+03 -.165E+03   0.138E+03 -.217E+03 0.171E+03   -.337E+02 0.116E+01 -.595E+01
   -.202E+03 0.220E+03 -.946E+02   0.218E+03 -.236E+03 0.917E+02   -.167E+02 0.169E+02 0.289E+01
   0.632E+02 -.136E+03 -.254E+03   -.446E+02 0.146E+03 0.277E+03   -.186E+02 -.103E+02 -.234E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.339E+03   -.214E+02 0.532E+01 0.227E+02
   0.223E+03 0.616E+02 0.296E+03   -.227E+03 -.494E+02 -.324E+03   0.427E+01 -.123E+02 0.276E+02
   0.273E+02 -.885E+02 -.365E+03   -.322E+01 0.101E+03 0.386E+03   -.242E+02 -.121E+02 -.213E+02
   -.106E+03 -.113E+03 0.273E+03   0.136E+03 0.951E+02 -.281E+03   -.302E+02 0.182E+02 0.793E+01
   -.900E+02 -.246E+03 -.234E+03   0.102E+03 0.263E+03 0.241E+03   -.121E+02 -.171E+02 -.633E+01
   0.180E+03 -.215E+03 0.142E+03   -.197E+03 0.232E+03 -.140E+03   0.175E+02 -.168E+02 -.199E+01
   -.156E+03 -.205E+00 0.202E+03   0.153E+03 0.127E+02 -.205E+03   0.305E+01 -.124E+02 0.332E+01
   -.162E+03 -.906E+02 -.319E+03   0.166E+03 0.778E+02 0.338E+03   -.381E+01 0.128E+02 -.190E+02
   0.115E+03 -.356E+02 0.346E+03   -.995E+02 0.193E+02 -.370E+03   -.157E+02 0.164E+02 0.243E+02
   0.807E+02 0.111E+03 -.296E+03   -.102E+03 -.955E+02 0.319E+03   0.215E+02 -.154E+02 -.235E+02
   -.257E+02 0.141E+03 0.262E+03   -.658E+00 -.153E+03 -.279E+03   0.264E+02 0.128E+02 0.173E+02
   0.480E+02 0.133E+03 -.398E+03   -.687E+02 -.125E+03 0.423E+03   0.208E+02 -.736E+01 -.250E+02
   -.193E+03 0.141E+03 0.282E+03   0.188E+03 -.155E+03 -.300E+03   0.458E+01 0.143E+02 0.179E+02
   0.118E+03 0.150E+03 -.309E+03   -.138E+03 -.140E+03 0.328E+03   0.206E+02 -.101E+02 -.196E+02
   -.641E+02 -.797E+02 0.330E+03   0.465E+02 0.696E+02 -.354E+03   0.177E+02 0.101E+02 0.247E+02
   -.802E+02 -.261E+03 -.229E+02   0.712E+02 0.272E+03 0.277E+02   0.909E+01 -.108E+02 -.475E+01
   -.690E+02 -.202E+03 -.111E+03   0.662E+02 0.208E+03 0.121E+03   0.281E+01 -.622E+01 -.976E+01
   0.365E+03 -.492E+02 0.234E+03   -.393E+03 0.356E+02 -.244E+03   0.281E+02 0.136E+02 0.975E+01
   -.145E+03 0.370E+03 -.300E+02   0.170E+03 -.387E+03 0.424E+02   -.255E+02 0.171E+02 -.124E+02
   -.365E+03 -.276E+03 -.422E+02   0.377E+03 0.301E+03 0.566E+02   -.117E+02 -.255E+02 -.144E+02
   0.361E+03 0.409E+02 0.562E+02   -.388E+03 -.640E+02 -.517E+02   0.268E+02 0.232E+02 -.451E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.249E+03 -.175E+03   -.378E+02 0.534E+01 0.523E+01
   0.463E+03 -.461E+02 -.182E+03   -.485E+03 0.448E+02 0.196E+03   0.218E+02 0.133E+01 -.134E+02
   -.952E+01 0.437E+03 -.123E+03   0.285E+02 -.455E+03 0.146E+03   -.190E+02 0.179E+02 -.235E+02
   0.806E+02 -.386E+03 0.218E+02   -.103E+03 0.402E+03 -.384E+02   0.227E+02 -.157E+02 0.166E+02
   -.369E+03 0.834E+02 0.286E+02   0.394E+03 -.704E+02 -.425E+02   -.255E+02 -.130E+02 0.139E+02
   0.244E+03 -.348E+03 -.675E+02   -.278E+03 0.363E+03 0.640E+02   0.347E+02 -.150E+02 0.355E+01
   0.473E+02 -.334E+03 0.134E+03   -.715E+02 0.347E+03 -.157E+03   0.243E+02 -.134E+02 0.235E+02
   -.330E+03 -.151E+03 -.236E+03   0.350E+03 0.183E+03 0.243E+03   -.195E+02 -.328E+02 -.686E+01
   -.372E+03 0.366E+02 -.625E+02   0.400E+03 -.177E+02 0.528E+02   -.276E+02 -.190E+02 0.965E+01
   0.327E+03 0.314E+03 -.141E+03   -.331E+03 -.346E+03 0.140E+03   0.410E+01 0.319E+02 0.125E+01
   0.524E+02 0.210E+03 0.128E+03   -.507E+02 -.216E+03 -.136E+03   -.169E+01 0.573E+01 0.797E+01
   0.240E+02 0.229E+03 0.184E+03   -.456E+02 -.223E+03 -.184E+03   0.217E+02 -.631E+01 0.148E+00
   -.955E+02 -.212E+03 -.387E+03   0.106E+03 0.220E+03 0.406E+03   -.107E+02 -.722E+01 -.199E+02
   -.745E+02 -.308E+03 -.376E+03   0.772E+02 0.322E+03 0.396E+03   -.269E+01 -.137E+02 -.203E+02
   0.175E+03 0.148E+03 -.289E+03   -.201E+03 -.131E+03 0.313E+03   0.270E+02 -.167E+02 -.240E+02
   -.841E+01 0.194E+03 0.300E+03   -.162E+02 -.203E+03 -.325E+03   0.247E+02 0.865E+01 0.245E+02
   -.309E+02 -.224E+03 0.377E+03   0.375E+02 0.223E+03 -.408E+03   -.672E+01 0.115E+01 0.308E+02
   0.373E+02 0.232E+03 -.452E+03   -.417E+02 -.230E+03 0.483E+03   0.444E+01 -.164E+01 -.316E+02
   0.546E+02 0.314E+03 0.404E+03   -.575E+02 -.328E+03 -.422E+03   0.283E+01 0.136E+02 0.176E+02
   0.268E+03 -.487E+01 -.276E+03   -.275E+03 -.193E+02 0.299E+03   0.626E+01 0.243E+02 -.231E+02
   -.132E+03 -.121E+03 0.347E+03   0.151E+03 0.975E+02 -.368E+03   -.190E+02 0.237E+02 0.209E+02
   -.306E+03 -.261E+03 0.354E+03   0.327E+03 0.252E+03 -.381E+03   -.216E+02 0.943E+01 0.273E+02
   0.469E+01 -.184E+03 -.406E+03   0.196E+02 0.188E+03 0.433E+03   -.243E+02 -.378E+01 -.269E+02
   0.108E+03 0.426E+03 0.458E+03   -.118E+03 -.439E+03 -.481E+03   0.102E+02 0.130E+02 0.225E+02
   0.220E+03 -.502E+02 0.276E+03   -.218E+03 0.749E+02 -.290E+03   -.270E+01 -.248E+02 0.142E+02
   -.177E+03 0.475E+02 -.319E+03   0.175E+03 -.699E+02 0.343E+03   0.133E+01 0.224E+02 -.242E+02
   0.359E+03 -.125E+03 0.269E+03   -.357E+03 0.151E+03 -.284E+03   -.103E+01 -.270E+02 0.142E+02
   0.178E+03 0.892E+02 0.355E+03   -.176E+03 -.779E+02 -.373E+03   -.274E+01 -.113E+02 0.185E+02
   -.169E+03 0.154E+02 -.315E+03   0.160E+03 -.395E+02 0.329E+03   0.892E+01 0.242E+02 -.142E+02
   -.274E+03 0.815E+02 -.318E+03   0.273E+03 -.106E+03 0.330E+03   0.981E+00 0.250E+02 -.120E+02
   0.183E+03 -.382E+03 0.174E+02   -.194E+03 0.403E+03 -.136E+02   0.105E+02 -.205E+02 -.386E+01
   0.158E+03 -.449E+03 0.554E+02   -.162E+03 0.471E+03 -.587E+02   0.480E+01 -.226E+02 0.331E+01
   0.756E+02 0.213E+03 -.417E+02   -.735E+02 -.221E+03 0.191E+02   -.209E+01 0.794E+01 0.227E+02
   -.127E+03 0.822E+01 -.197E+03   0.122E+03 -.105E+02 0.193E+03   0.549E+01 0.224E+01 0.406E+01
   0.163E+03 0.255E+03 -.146E+03   -.169E+03 -.253E+03 0.120E+03   0.559E+01 -.203E+01 0.258E+02
   0.340E+03 0.324E+03 0.109E+03   -.358E+03 -.338E+03 -.119E+03   0.181E+02 0.142E+02 0.105E+02
   -.321E+03 -.545E+02 -.281E+02   0.343E+03 0.662E+02 0.565E+01   -.220E+02 -.117E+02 0.225E+02
   -.405E+03 -.734E+02 -.102E+03   0.421E+03 0.856E+02 0.795E+02   -.157E+02 -.122E+02 0.226E+02
   0.114E+03 -.350E+03 -.117E+03   -.120E+03 0.367E+03 0.905E+02   0.575E+01 -.167E+02 0.268E+02
   0.310E+03 0.687E+02 0.495E+02   -.326E+03 -.818E+02 -.241E+02   0.164E+02 0.131E+02 -.255E+02
   -.879E+02 0.232E+03 0.335E+02   0.936E+02 -.238E+03 -.789E+01   -.573E+01 0.599E+01 -.257E+02
   0.384E+03 0.514E+02 0.112E+03   -.398E+03 -.592E+02 -.106E+03   0.147E+02 0.792E+01 -.518E+01
   0.308E+03 -.140E+02 0.621E+02   -.340E+03 0.154E+02 -.658E+02   0.321E+02 -.145E+01 0.372E+01
   -.262E+03 0.457E+03 -.713E+02   0.273E+03 -.481E+03 0.799E+02   -.105E+02 0.244E+02 -.866E+01
   -.217E+03 0.500E+03 -.104E+03   0.225E+03 -.521E+03 0.112E+03   -.811E+01 0.215E+02 -.813E+01
   -.181E+03 -.197E+03 0.837E+02   0.193E+03 0.200E+03 -.593E+02   -.125E+02 -.307E+01 -.245E+02
   -.172E+03 -.268E+03 0.822E+02   0.178E+03 0.285E+03 -.591E+02   -.613E+01 -.167E+02 -.232E+02
   -.109E+03 -.257E+03 -.257E+02   0.103E+03 0.253E+03 0.458E+02   0.528E+01 0.478E+01 -.202E+02
 -----------------------------------------------------------------------------------------------
   -.205E+02 -.109E+02 0.355E+02   -.341E-12 0.625E-12 0.160E-11   0.205E+02 0.108E+02 -.358E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93431      4.01213      3.24616        -0.013355     -0.047731      0.502441
     -1.32769      2.57170     12.48030        -0.046969     -0.023826     -0.020028
     12.29136      2.84773      1.43824        -0.042885     -0.046697      0.038520
      3.11597      7.69657      7.81375         0.006711      0.016052      0.006971
      4.02424      3.86529      6.26578        -0.042047      0.010085      0.036175
     -1.26835     10.38610     10.93971        -0.003833     -0.001795      0.100487
      5.21959      9.13003      1.39331         0.034577     -0.021233     -0.037058
      8.38013      1.34186      3.03119        -0.079701     -0.018550     -0.076016
      8.66632      8.88506     12.74466        -0.001495      0.025645      0.064316
     -3.75327     11.37812     12.79131         0.055535     -0.025244     -0.002873
      5.59739      8.82804     12.50426         0.012144      0.007458     -0.012203
      8.39073      9.17850      1.52567        -0.065795     -0.014427     -0.017922
      1.49918      2.70928      1.65050        -0.055825      0.015565     -0.121475
     -1.39949      5.14317      7.67600        -0.025725     -0.019976     -0.056910
      9.89021      4.12614      3.18581        -0.044891     -0.006090     -0.019535
      5.37895      1.32016      3.05119        -0.279993      0.083818     -0.005675
      1.71537      5.07578     10.98323        -0.072849      0.027941     -0.016025
      8.64504      1.15719      6.10190         0.064985      0.182943      0.251721
     -1.40172     10.49386      7.88303        -0.076203      0.044084     -0.062907
      5.33023      6.71444      3.21541         0.018006      0.007665     -0.114331
      1.75578     10.46360     10.92857        -0.011965     -0.003999      0.007800
     -2.77003      7.76570     10.82962         0.029765     -0.003718     -0.026506
      8.57519      6.48188      6.40582        -0.080220      0.033880     -0.080130
     -1.36585      5.07040     10.89756        -0.013824      0.014734      0.079222
      5.58156      1.34469      6.28266        -0.016847     -0.021063     -0.040742
      5.51175      6.57817      6.42812        -0.027727      0.009653     -0.006314
     -2.96080      7.74182      7.69483         0.000982     -0.036045      0.018573
      3.72847      3.98563      3.14806         0.118516     -0.042635     -0.153461
      3.20261      7.75147     10.97911        -0.000214      0.060308     -0.027258
     10.19096      3.92600      6.30897        -0.014915     -0.093005     -0.001881
      3.00850      0.03253      1.81239         0.096718     -0.016169     -0.010702
      1.69342      5.04937      7.73008         0.018792     -0.076019     -0.018514
      1.71818     10.31225      7.71083         0.021411      0.034513      0.036002
      1.76129      2.50026     12.60890         0.033730     -0.040110      0.030426
      8.38069      6.70511      3.19737         0.012124     -0.045047      0.028854
     11.03546      0.01127     12.41497         0.048038      0.003409      0.017071
     10.76687      0.23414      1.27976         0.011899      0.062760      0.010985
     11.96312      1.17284      1.42713        -0.071643     -0.034870      0.020528
     -1.37060      8.76541     10.77148         0.002132      0.001500     -0.020582
      0.05121      5.27278     11.43501         0.053541     -0.005162     -0.005827
     -1.92707      6.70858      7.16515        -0.026073      0.017129     -0.007204
      2.25714      6.42674      7.24223        -0.023403     -0.012963     -0.005712
      7.02743      1.54802      6.70471        -0.032934     -0.028207     -0.032766
      5.18995     10.57766     12.19307         0.016878     -0.045267     -0.012524
      6.71133      9.61874      1.60780         0.089985      0.039864      0.001830
     -5.13025     10.36947     12.83523        -0.007491     -0.038626      0.003541
      8.61388      2.94487      3.03802        -0.037908      0.130949     -0.052494
      4.89839      5.16592      6.70162        -0.013712      0.018386      0.003500
      4.57294      2.85875      2.56413         0.066278      0.095022      0.124075
      2.34210      8.88770     11.47237         0.021688     -0.022854      0.003803
      0.26514     10.07935      7.37087         0.026835     -0.010360     -0.008402
      9.19930      4.93160      6.92025         0.016336     -0.007109      0.013831
      0.23952      2.28274     12.21239        -0.006543     -0.018801     -0.035167
      2.05075      1.17796      2.19380         0.030794     -0.134923      0.043444
      6.96030      6.42230      2.63985        -0.011178     -0.065681      0.032086
     11.16135      3.57710      2.21808         0.014388      0.001205      0.010392
     -2.36892     10.94085     11.94043         0.006713     -0.014812     -0.025451
     -1.86978      3.67691     11.42528         0.021959     -0.028544      0.008229
     11.53345      4.01296      7.04491         0.026822      0.034869      0.003866
      4.64809      7.54377      7.30893         0.047606     -0.033356     -0.056125
      4.95873      0.10996      6.87765         0.012104      0.000022      0.004915
      4.66035      7.93929     11.27271         0.004365     -0.004066     -0.011988
      4.68466      8.11471      2.50391        -0.015395      0.047308      0.008448
      4.22698      0.07353      2.74151        -0.009889      0.004067     -0.012065
     -4.26609      7.60742      6.89500         0.010203     -0.009184     -0.001001
      2.27808      3.65290     11.75383         0.010828     -0.007907     -0.020766
      2.31079      3.92516      2.62259         0.094886     -0.020031      0.025127
      3.00342     11.62353     11.42885        -0.060112     -0.019826     -0.049592
      8.80181      8.11409      2.88751        -0.039081      0.018375     -0.027840
      2.34328     11.47959      6.98337        -0.036225     -0.033286     -0.022783
      2.60307      3.97135      7.08833         0.008524      0.056828     -0.024763
     -4.12549      8.19379     11.70471         0.015432      0.005506     -0.002770
      9.51086      0.75677      1.92874         0.049295     -0.033791     -0.019083
     -0.16113      2.87909      1.97464         0.032671     -0.026559      0.017288
      0.21328     10.79090     11.47528         0.017126     -0.006658     -0.000319
     -2.30018      6.12230     11.39062         0.019189     -0.025703     -0.014726
      0.30040      4.89782      7.19564         0.041620      0.017260      0.000464
      2.50479      9.03506      7.18126        -0.029154      0.007221      0.002945
      4.76230      2.57397      6.86487         0.009969     -0.006959     -0.041247
      7.20177      8.50557     12.17121        -0.012097      0.015127     -0.036207
      4.25625     10.53516      1.67449        -0.064907      0.059273      0.007832
      2.49845      1.26211     12.24018        -0.022703      0.031701     -0.023667
      9.33190      5.67088      2.60233         0.058673      0.025209      0.017776
      6.89840      6.63329      6.99830         0.036577     -0.011104     -0.030429
      6.94342      1.00162      2.43816         0.120751      0.010555     -0.028816
     -2.40432      9.13367      7.45679         0.006934      0.012160      0.002726
      2.68632      6.41598     11.47605        -0.011195     -0.028057      0.028365
      4.25816      5.37324      2.88588         0.039717     -0.025824      0.003581
     11.74094      1.35310     12.14122         0.049240      0.057129     -0.007104
     -4.52465     10.40366      1.92730         0.026201      0.046587     -0.010085
      9.67051      2.50975      6.49055        -0.078530     -0.076320     -0.019084
     -1.65147      3.00512     13.96718         0.029931     -0.026500     -0.081271
     -1.44841     11.05102      9.46616         0.010533      0.027485     -0.026533
     -1.32039      4.93683      9.38845         0.006089      0.014146      0.004673
      3.05469      7.68222      9.40248        -0.018930     -0.009565      0.039625
      5.41048      1.39700      4.79392         0.017563     -0.017368      0.100421
      4.88341      8.57026     14.04813         0.010719      0.021487     -0.049054
      3.50213      0.25611      0.39009        -0.022603      0.006115      0.019784
     10.42743      4.26668      4.84350        -0.018787     -0.028595      0.025940
      5.33645      6.95666      4.99113        -0.019447     -0.007301      0.054071
     -3.25116      7.43437      9.14819         0.009660     -0.000171     -0.036847
      1.82071      4.94749      9.22581        -0.002803      0.018365     -0.010929
      3.61624      3.78691      4.72061        -0.007164      0.040174      0.054318
     10.42582      0.09143     13.88466        -0.005571     -0.004515      0.057570
      8.82055      8.37363      0.08544        -0.017809      0.016277     -0.029018
      8.70442      0.70266      4.45666        -0.009980      0.025868     -0.143589
      1.99750     10.39977      9.19087        -0.022808     -0.014786     -0.050378
      1.81660      2.88623     14.07499        -0.025846     -0.032958      0.037863
      8.33452      6.52250      4.71446         0.024506      0.018262      0.010251
 -----------------------------------------------------------------------------------
    total drift:                                0.055872     -0.130017     -0.293656


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33450696 eV

  energy  without entropy=    -1005.33450696  energy(sigma->0) =    -1005.33450696
 
 d Force = 0.9165300E-04[ 0.899E-04, 0.934E-04]  d Energy = 0.1082477E-03-0.166E-04
 d Force =-0.2043565E+00[-0.204E+00,-0.204E+00]  d Ewald  =-0.2027512E+00-0.161E-02


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


    POTLOK:  cpu time      2.2726: real time      2.2780


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


 stress matrix after NEB project (eV)
     -0.86607     -0.18202      0.03429
     -0.18178     -0.38602     -0.15488
      0.03369     -0.15474     -0.10142
  FORCES: max atom, RMS     0.504880    0.093690
  FORCE total and by dimension    0.978150    0.502441
  Stress total and by dimension    1.012809    0.866067


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


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46613.84 KBytes
  max/ min on nodes  :       1743.97       1027.15

    ORTHCH:  cpu time      0.1677: real time      0.1681
    POTLOK:  cpu time      2.3067: real time      2.3121
    EDDIAG:  cpu time      0.5267: real time      0.5279
     LOOP+:  cpu time     77.7718: real time     77.9712


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    TRIAL :  cpu time      2.3969: real time      2.4026
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4043: real time      2.4100

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.2760251E-04  (-0.1414495E-04)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2122508 magnetization       0.0269873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34215511
  Ewald energy   TEWEN  =     -3388.82300328
  -Hartree energ DENC   =    -66207.36383547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36126277
  PAW double counting   =     84683.05852757   -92116.63718543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54929643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453356 eV

  energy without entropy =    -1005.33453356  energy(sigma->0) =    -1005.33453356


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




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


    TRIAL :  cpu time      1.6752: real time      1.6792
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6761: real time      1.6805

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.4177855E-06  (-0.4180855E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2122508 magnetization       0.0269873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34215511
  Ewald energy   TEWEN  =     -3388.82300328
  -Hartree energ DENC   =    -66207.36383547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36126277
  PAW double counting   =     84683.05852757   -92116.63718543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54929685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453398 eV

  energy without entropy =    -1005.33453398  energy(sigma->0) =    -1005.33453398


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




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


    TRIAL :  cpu time      1.6493: real time      1.6532
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6504: real time      1.6544

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1440058E-06  (-0.1433729E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2122508 magnetization       0.0269873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34215511
  Ewald energy   TEWEN  =     -3388.82300328
  -Hartree energ DENC   =    -66207.36383547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36126277
  PAW double counting   =     84683.05852757   -92116.63718543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54929699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453412 eV

  energy without entropy =    -1005.33453412  energy(sigma->0) =    -1005.33453412


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    TRIAL :  cpu time      1.7167: real time      1.7208
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7176: real time      1.7221

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.8395000E-07  (-0.8408802E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2122508 magnetization       0.0269873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34215511
  Ewald energy   TEWEN  =     -3388.82300328
  -Hartree energ DENC   =    -66207.36383547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36126277
  PAW double counting   =     84683.05852757   -92116.63718543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54929708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453421 eV

  energy without entropy =    -1005.33453421  energy(sigma->0) =    -1005.33453421


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6263: real time      1.6302
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      1.7695: real time      1.7740

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.6049231E-07  (-0.6138097E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2117258 magnetization       0.0269835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34215511
  Ewald energy   TEWEN  =     -3388.82300328
  -Hartree energ DENC   =    -66207.36383547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36126277
  PAW double counting   =     84683.05852757   -92116.63718543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54929714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453427 eV

  energy without entropy =    -1005.33453427  energy(sigma->0) =    -1005.33453427


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.7541: real time      1.7582
    TRIAL :  cpu time      1.9124: real time      1.9171
    CORREC:  cpu time      3.2973: real time      3.3053
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.5787: real time      7.5974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2385583E-04  (-0.2617909E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2118536 magnetization       0.0269863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34215511
  Ewald energy   TEWEN  =     -3388.82300328
  -Hartree energ DENC   =    -66207.21683551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35817079
  PAW double counting   =     84682.94073390   -92116.51003561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.70253741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33451041 eV

  energy without entropy =    -1005.33451041  energy(sigma->0) =    -1005.33451041


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4870: real time      0.4881
    SETDIJ:  cpu time      1.8330: real time      1.8374
    TRIAL :  cpu time      2.0965: real time      2.1017
    CORREC:  cpu time      2.7422: real time      2.7487
    EDDIAG:  cpu time      0.5037: real time      0.5049
    CHARGE:  cpu time      0.1413: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.8047: real time      7.8237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4349567E-07  ( 0.3623458E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119162 magnetization       0.0269914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34215511
  Ewald energy   TEWEN  =     -3388.82300328
  -Hartree energ DENC   =    -66207.24165475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35909045
  PAW double counting   =     84682.96778691   -92116.54917934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.66654707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33451037 eV

  energy without entropy =    -1005.33451037  energy(sigma->0) =    -1005.33451037


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


  average scaling for gradient   0.8855


 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 -86.3760       2 -54.2683       3 -52.8172       4 -55.0008       5 -54.9899
       6 -50.7426       7 -51.9597       8 -52.7257       9 -50.2797      10-103.8835
      11-104.7602      12-103.9979      13-105.2934      14-106.1974      15-105.1276
      16-105.3974      17-106.4550      18-105.7019      19-105.1697      20-105.6428
      21-105.4848      22-104.1712      23-105.9484      24 -85.3716      25 -85.3542
      26 -86.3696      27 -84.6374      28 -85.4950      29 -85.6016      30 -84.9227
      31 -83.9424      32 -86.6279      33 -85.5302      34 -85.2193      35 -84.4860
      36 -86.1292      37 -86.3568      38-126.5035      39-122.8873      40-125.6929
      41-125.1286      42-127.4423      43-125.4745      44-125.7009      45-123.3724
      46-122.4873      47-124.7831      48-127.2622      49-125.4922      50-125.5594
      51-125.4822      52-125.2053      53-126.4024      54-124.4786      55-125.0713
      56-124.2182      57-122.6788      58-126.4218      59-125.2400      60-127.1744
      61-125.2451      62-125.3728      63-123.7251      64-124.3154      65-124.9965
      66-125.5235      67-125.2565      68-125.8460      69-124.3795      70-125.5168
      71-127.2330      72-122.5458      73-126.5209      74-124.1788      75-123.1265
      76-125.0020      77-126.3607      78-126.7785      79-126.6420      80-122.6817
      81-126.1817      82-124.8145      83-124.7624      84-126.0969      85-124.0997
      86-124.9190      87-125.8303      88-125.5151      89-126.9219      90-124.1621
      91-125.2129      92-125.6672      93-123.0273      94-125.7115      95-126.9956
      96-125.3900      97-123.6371      98-124.1021      99-125.1006     100-126.1034
     101-124.5773     102-126.5933     103-126.8256     104-127.4000     105-122.2928
     106-124.2867     107-125.6190     108-125.3950     109-125.0244
 
 
 
 E-fermi :   1.9004     XC(G=0):  -6.6192     alpha+bet : -6.0904

 Fermi energy:         1.9004274487

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9494      1.00000
      2    -140.9477      1.00000
      3    -140.2180      1.00000
      4    -138.7484      1.00000
      5    -138.6642      1.00000
      6    -137.8900      1.00000
      7    -136.6764      1.00000
      8    -136.2119      1.00000
      9    -113.7113      1.00000
     10    -107.2788      1.00000
     11    -107.0217      1.00000
     12    -106.7717      1.00000
     13    -106.5271      1.00000
     14    -106.4694      1.00000
     15    -106.3040      1.00000
     16    -106.2208      1.00000
     17    -106.1163      1.00000
     18    -105.9936      1.00000
     19    -105.9512      1.00000
     20    -105.5836      1.00000
     21    -104.9944      1.00000
     22    -104.8209      1.00000
     23    -104.7064      1.00000
     24     -95.1879      1.00000
     25     -95.1866      1.00000
     26     -95.1725      1.00000
     27     -95.1705      1.00000
     28     -95.1463      1.00000
     29     -95.1446      1.00000
     30     -94.4561      1.00000
     31     -94.4400      1.00000
     32     -94.4111      1.00000
     33     -93.0218      1.00000
     34     -92.9606      1.00000
     35     -92.9439      1.00000
     36     -92.9047      1.00000
     37     -92.8629      1.00000
     38     -92.8341      1.00000
     39     -92.1851      1.00000
     40     -92.0712      1.00000
     41     -92.0650      1.00000
     42     -90.9011      1.00000
     43     -90.8920      1.00000
     44     -90.8817      1.00000
     45     -90.4322      1.00000
     46     -90.4271      1.00000
     47     -90.4168      1.00000
     48     -69.6463      1.00000
     49     -69.6295      1.00000
     50     -69.5917      1.00000
     51     -67.0377      1.00000
     52     -67.0021      1.00000
     53     -66.9841      1.00000
     54     -66.7818      1.00000
     55     -66.7376      1.00000
     56     -66.7322      1.00000
     57     -66.5274      1.00000
     58     -66.4965      1.00000
     59     -66.4783      1.00000
     60     -66.2797      1.00000
     61     -66.2583      1.00000
     62     -66.2402      1.00000
     63     -66.2286      1.00000
     64     -66.1990      1.00000
     65     -66.1540      1.00000
     66     -66.0661      1.00000
     67     -66.0610      1.00000
     68     -65.9934      1.00000
     69     -65.9717      1.00000
     70     -65.9531      1.00000
     71     -65.9019      1.00000
     72     -65.8619      1.00000
     73     -65.8523      1.00000
     74     -65.8213      1.00000
     75     -65.7573      1.00000
     76     -65.7314      1.00000
     77     -65.6923      1.00000
     78     -65.6818      1.00000
     79     -65.6759      1.00000
     80     -65.6652      1.00000
     81     -65.3642      1.00000
     82     -65.3236      1.00000
     83     -65.2453      1.00000
     84     -64.7675      1.00000
     85     -64.7325      1.00000
     86     -64.6670      1.00000
     87     -64.5879      1.00000
     88     -64.5486      1.00000
     89     -64.5108      1.00000
     90     -64.4814      1.00000
     91     -64.4378      1.00000
     92     -64.3837      1.00000
     93     -26.1201      1.00000
     94     -26.0533      1.00000
     95     -25.6937      1.00000
     96     -25.2113      1.00000
     97     -25.0679      1.00000
     98     -24.9848      1.00000
     99     -24.9057      1.00000
    100     -24.8654      1.00000
    101     -24.7298      1.00000
    102     -24.5633      1.00000
    103     -24.2431      1.00000
    104     -24.1960      1.00000
    105     -23.8875      1.00000
    106     -23.8644      1.00000
    107     -23.7964      1.00000
    108     -23.7520      1.00000
    109     -23.6732      1.00000
    110     -23.3997      1.00000
    111     -23.3416      1.00000
    112     -23.2918      1.00000
    113     -23.2030      1.00000
    114     -23.1621      1.00000
    115     -23.1496      1.00000
    116     -23.1098      1.00000
    117     -23.0101      1.00000
    118     -22.9525      1.00000
    119     -22.8742      1.00000
    120     -22.8277      1.00000
    121     -22.8166      1.00000
    122     -22.5986      1.00000
    123     -22.5383      1.00000
    124     -22.4256      1.00000
    125     -22.3539      1.00000
    126     -22.2696      1.00000
    127     -22.2468      1.00000
    128     -22.2141      1.00000
    129     -22.1890      1.00000
    130     -22.1112      1.00000
    131     -22.0823      1.00000
    132     -22.0303      1.00000
    133     -21.9679      1.00000
    134     -21.9487      1.00000
    135     -21.9158      1.00000
    136     -21.8323      1.00000
    137     -21.7969      1.00000
    138     -21.7568      1.00000
    139     -21.7239      1.00000
    140     -21.5637      1.00000
    141     -21.5454      1.00000
    142     -21.5292      1.00000
    143     -21.4841      1.00000
    144     -21.4011      1.00000
    145     -21.2666      1.00000
    146     -21.2543      1.00000
    147     -21.0215      1.00000
    148     -20.9209      1.00000
    149     -20.8702      1.00000
    150     -20.7625      1.00000
    151     -20.6768      1.00000
    152     -20.6574      1.00000
    153     -20.4426      1.00000
    154     -20.3748      1.00000
    155     -20.3005      1.00000
    156     -19.9348      1.00000
    157     -19.8393      1.00000
    158     -19.6037      1.00000
    159     -19.2261      1.00000
    160     -19.0583      1.00000
    161     -18.9074      1.00000
    162     -18.7701      1.00000
    163     -18.6289      1.00000
    164     -18.4676      1.00000
    165     -14.6527      1.00000
    166     -14.5565      1.00000
    167     -13.7535      1.00000
    168     -13.4757      1.00000
    169     -13.3829      1.00000
    170     -12.7542      1.00000
    171     -12.5440      1.00000
    172     -12.4362      1.00000
    173     -12.3936      1.00000
    174     -12.1472      1.00000
    175     -11.7948      1.00000
    176     -11.7103      1.00000
    177     -11.5959      1.00000
    178     -11.3638      1.00000
    179     -11.3064      1.00000
    180     -11.2062      1.00000
    181     -11.1648      1.00000
    182     -11.0200      1.00000
    183     -10.7692      1.00000
    184     -10.7175      1.00000
    185     -10.5700      1.00000
    186     -10.4990      1.00000
    187     -10.3365      1.00000
    188     -10.2422      1.00000
    189     -10.1082      1.00000
    190     -10.0703      1.00000
    191      -9.9271      1.00000
    192      -9.8860      1.00000
    193      -9.8190      1.00000
    194      -9.7772      1.00000
    195      -9.7448      1.00000
    196      -9.6855      1.00000
    197      -9.6085      1.00000
    198      -9.4899      1.00000
    199      -9.3856      1.00000
    200      -9.3275      1.00000
    201      -9.2207      1.00000
    202      -9.1211      1.00000
    203      -9.0423      1.00000
    204      -8.9307      1.00000
    205      -8.9098      1.00000
    206      -8.8403      1.00000
    207      -8.8285      1.00000
    208      -8.7515      1.00000
    209      -8.7032      1.00000
    210      -8.6460      1.00000
    211      -8.5618      1.00000
    212      -8.5350      1.00000
    213      -8.4923      1.00000
    214      -8.4426      1.00000
    215      -8.3775      1.00000
    216      -8.3103      1.00000
    217      -8.2682      1.00000
    218      -8.1295      1.00000
    219      -8.0522      1.00000
    220      -8.0125      1.00000
    221      -8.0114      1.00000
    222      -7.9562      1.00000
    223      -7.8251      1.00000
    224      -7.7640      1.00000
    225      -7.6823      1.00000
    226      -7.6636      1.00000
    227      -7.6002      1.00000
    228      -7.5203      1.00000
    229      -7.4467      1.00000
    230      -7.4094      1.00000
    231      -7.3620      1.00000
    232      -7.3389      1.00000
    233      -7.3188      1.00000
    234      -7.2011      1.00000
    235      -7.1818      1.00000
    236      -7.1536      1.00000
    237      -7.0903      1.00000
    238      -7.0172      1.00000
    239      -6.9551      1.00000
    240      -6.8917      1.00000
    241      -6.8295      1.00000
    242      -6.7628      1.00000
    243      -6.7448      1.00000
    244      -6.7160      1.00000
    245      -6.6947      1.00000
    246      -6.6471      1.00000
    247      -6.6223      1.00000
    248      -6.5898      1.00000
    249      -6.5323      1.00000
    250      -6.4741      1.00000
    251      -6.4291      1.00000
    252      -6.3580      1.00000
    253      -6.3068      1.00000
    254      -6.2852      1.00000
    255      -6.2474      1.00000
    256      -6.2149      1.00000
    257      -6.1757      1.00000
    258      -6.1639      1.00000
    259      -6.1185      1.00000
    260      -6.0694      1.00000
    261      -6.0572      1.00000
    262      -6.0208      1.00000
    263      -6.0122      1.00000
    264      -5.9684      1.00000
    265      -5.9611      1.00000
    266      -5.9433      1.00000
    267      -5.8909      1.00000
    268      -5.8668      1.00000
    269      -5.8359      1.00000
    270      -5.8078      1.00000
    271      -5.7766      1.00000
    272      -5.7306      1.00000
    273      -5.7089      1.00000
    274      -5.6867      1.00000
    275      -5.6622      1.00000
    276      -5.6035      1.00000
    277      -5.5793      1.00000
    278      -5.5617      1.00000
    279      -5.5501      1.00000
    280      -5.5121      1.00000
    281      -5.4937      1.00000
    282      -5.4349      1.00000
    283      -5.4241      1.00000
    284      -5.3828      1.00000
    285      -5.3605      1.00000
    286      -5.3164      1.00000
    287      -5.3020      1.00000
    288      -5.2722      1.00000
    289      -5.2546      1.00000
    290      -5.2354      1.00000
    291      -5.2114      1.00000
    292      -5.2043      1.00000
    293      -5.1724      1.00000
    294      -5.1513      1.00000
    295      -5.1210      1.00000
    296      -5.0969      1.00000
    297      -5.0576      1.00000
    298      -5.0259      1.00000
    299      -4.9955      1.00000
    300      -4.9895      1.00000
    301      -4.9743      1.00000
    302      -4.9520      1.00000
    303      -4.9246      1.00000
    304      -4.8890      1.00000
    305      -4.8800      1.00000
    306      -4.8446      1.00000
    307      -4.8209      1.00000
    308      -4.7632      1.00000
    309      -4.7087      1.00000
    310      -4.6907      1.00000
    311      -4.6641      1.00000
    312      -4.6125      1.00000
    313      -4.6085      1.00000
    314      -4.5840      1.00000
    315      -4.5417      1.00000
    316      -4.5241      1.00000
    317      -4.4860      1.00000
    318      -4.4723      1.00000
    319      -4.4531      1.00000
    320      -4.4074      1.00000
    321      -4.3814      1.00000
    322      -4.3574      1.00000
    323      -4.3009      1.00000
    324      -4.2885      1.00000
    325      -4.2353      1.00000
    326      -4.2153      1.00000
    327      -4.1846      1.00000
    328      -4.1658      1.00000
    329      -4.1507      1.00000
    330      -4.1164      1.00000
    331      -4.0582      1.00000
    332      -4.0208      1.00000
    333      -3.9662      1.00000
    334      -3.9431      1.00000
    335      -3.9296      1.00000
    336      -3.8478      1.00000
    337      -3.8376      1.00000
    338      -3.8267      1.00000
    339      -3.8013      1.00000
    340      -3.7867      1.00000
    341      -3.7672      1.00000
    342      -3.7460      1.00000
    343      -3.7360      1.00000
    344      -3.6685      1.00000
    345      -3.6075      1.00000
    346      -3.5825      1.00000
    347      -3.5563      1.00000
    348      -3.5432      1.00000
    349      -3.4935      1.00000
    350      -3.3669      1.00000
    351      -3.3497      1.00000
    352      -3.3257      1.00000
    353      -3.2992      1.00000
    354      -3.2743      1.00000
    355      -3.2475      1.00000
    356      -3.2281      1.00000
    357      -3.1833      1.00000
    358      -3.1312      1.00000
    359      -3.0867      1.00000
    360      -3.0514      1.00000
    361      -2.9647      1.00000
    362      -2.9107      1.00000
    363      -2.8649      1.00000
    364      -2.8497      1.00000
    365      -2.7703      1.00000
    366      -2.7611      1.00000
    367      -2.6903      1.00000
    368      -2.6726      1.00000
    369      -2.5577      1.00000
    370      -2.5192      1.00000
    371      -2.4690      1.00000
    372      -2.3172      1.00000
    373      -2.2911      1.00000
    374      -2.1554      1.00000
    375      -1.8068      1.00000
    376      -1.6961      1.00000
    377      -1.6543      1.00000
    378      -1.4462      1.00000
    379      -1.2753      1.00000
    380      -1.1300      1.00000
    381      -0.3040      1.00000
    382      -0.2932      1.00000
    383      -0.2315      1.00000
    384      -0.2179      1.00000
    385      -0.1078      1.00000
    386       1.3967      1.00000
    387       3.3109      0.00000
    388       4.0007      0.00000
    389       4.3922      0.00000
    390       4.4975      0.00000
    391       4.5388      0.00000
    392       4.5774      0.00000
    393       4.6826      0.00000
    394       4.9850      0.00000
    395       5.0546      0.00000
    396       5.1495      0.00000
    397       5.2181      0.00000
    398       5.3246      0.00000
    399       5.3730      0.00000
    400       5.4246      0.00000
    401       5.4892      0.00000
    402       5.5276      0.00000
    403       5.6139      0.00000
    404       5.6764      0.00000
    405       5.7367      0.00000
    406       5.7522      0.00000
    407       5.7871      0.00000
    408       5.8330      0.00000
    409       5.9068      0.00000
    410       5.9502      0.00000
    411       6.0083      0.00000
    412       6.0346      0.00000
    413       6.1115      0.00000
    414       6.1556      0.00000
    415       6.2555      0.00000
    416       6.2831      0.00000
    417       6.2937      0.00000
    418       6.3466      0.00000
    419       6.3550      0.00000
    420       6.3912      0.00000
    421       6.4418      0.00000
    422       6.4902      0.00000
    423       6.5711      0.00000
    424       6.5838      0.00000
    425       6.6068      0.00000
    426       6.6267      0.00000
    427       6.7612      0.00000
    428       6.8077      0.00000
    429       6.8108      0.00000
    430       6.8377      0.00000
    431       6.8705      0.00000
    432       6.9262      0.00000
    433       6.9848      0.00000
    434       7.0107      0.00000
    435       7.0536      0.00000
    436       7.1007      0.00000
    437       7.1271      0.00000
    438       7.1467      0.00000
    439       7.1736      0.00000
    440       7.2256      0.00000
    441       7.2492      0.00000
    442       7.2654      0.00000
    443       7.2899      0.00000
    444       7.2931      0.00000
    445       7.3602      0.00000
    446       7.4071      0.00000
    447       7.4176      0.00000
    448       7.4698      0.00000
    449       7.4895      0.00000
    450       7.5163      0.00000
    451       7.5270      0.00000
    452       7.5294      0.00000
    453       7.5976      0.00000
    454       7.6181      0.00000
    455       7.6388      0.00000
    456       7.6573      0.00000
    457       7.6955      0.00000
    458       7.7274      0.00000
    459       7.7308      0.00000
    460       7.7738      0.00000
    461       7.7944      0.00000
    462       7.8508      0.00000
    463       7.8738      0.00000
    464       7.8952      0.00000
    465       7.9226      0.00000
    466       7.9477      0.00000
    467       7.9786      0.00000
    468       8.0157      0.00000
    469       8.0224      0.00000
    470       8.0674      0.00000
    471       8.1085      0.00000
    472       8.1130      0.00000
    473       8.1495      0.00000
    474       8.1638      0.00000
    475       8.1978      0.00000
    476       8.2176      0.00000
    477       8.2609      0.00000
    478       8.2859      0.00000
    479       8.3143      0.00000
    480       8.3475      0.00000
    481       8.3827      0.00000
    482       8.4108      0.00000
    483       8.4344      0.00000
    484       8.4610      0.00000
    485       8.4913      0.00000
    486       8.5144      0.00000
    487       8.5465      0.00000
    488       8.5783      0.00000
    489       8.5827      0.00000
    490       8.6138      0.00000
    491       8.6655      0.00000
    492       8.7106      0.00000
    493       8.7575      0.00000
    494       8.7802      0.00000
    495       8.8038      0.00000
    496       8.8451      0.00000
    497       8.8656      0.00000
    498       8.8884      0.00000
    499       8.9494      0.00000
    500       9.0016      0.00000
    501       9.0169      0.00000
    502       9.0686      0.00000
    503       9.1034      0.00000
    504       9.1346      0.00000
    505       9.1548      0.00000
    506       9.1854      0.00000
    507       9.2146      0.00000
    508       9.2239      0.00000
    509       9.2477      0.00000
    510       9.3128      0.00000
    511       9.3615      0.00000
    512       9.3743      0.00000
    513       9.4356      0.00000
    514       9.4569      0.00000
    515       9.4708      0.00000
    516       9.5107      0.00000
    517       9.5483      0.00000
    518       9.5963      0.00000
    519       9.6317      0.00000
    520       9.6808      0.00000
 Fermi energy:         1.9004274487

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9494      1.00000
      2    -140.9474      1.00000
      3    -140.2180      1.00000
      4    -138.7484      1.00000
      5    -138.6639      1.00000
      6    -137.8900      1.00000
      7    -136.6765      1.00000
      8    -136.2119      1.00000
      9    -113.6842      1.00000
     10    -107.2788      1.00000
     11    -107.0217      1.00000
     12    -106.7717      1.00000
     13    -106.5270      1.00000
     14    -106.4690      1.00000
     15    -106.3040      1.00000
     16    -106.2206      1.00000
     17    -106.1163      1.00000
     18    -105.9935      1.00000
     19    -105.9511      1.00000
     20    -105.5836      1.00000
     21    -104.9944      1.00000
     22    -104.8209      1.00000
     23    -104.7064      1.00000
     24     -95.1878      1.00000
     25     -95.1863      1.00000
     26     -95.1725      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
-79.970  16.004 -16.271  -0.032   0.059   0.038  -0.028   0.053
 16.004   3.731  -6.571   0.002  -0.011   0.000   0.002  -0.011
-16.271  -6.571  15.446  -0.003   0.013   0.004  -0.001  -0.002
 -0.032   0.002  -0.003 -73.054  -0.013  -0.027 -63.697  -0.010
  0.059  -0.011   0.013  -0.013 -73.093  -0.017  -0.010 -63.729
  0.038   0.000   0.004  -0.027  -0.017 -73.047  -0.025  -0.017
 -0.028   0.002  -0.001 -63.697  -0.010  -0.025 -55.593  -0.008
  0.053  -0.011  -0.002  -0.010 -63.729  -0.017  -0.008 -55.618
  0.033   0.002   0.007  -0.025  -0.017 -63.689  -0.022  -0.016
 -0.011   0.007  -0.005   8.713  -0.010   0.002   5.123  -0.010
  0.055   0.005  -0.054  -0.010   8.676   0.010  -0.010   5.095
 -0.008  -0.020   0.046   0.002   0.010   8.706   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.032   0.022  -0.001
 -0.013   0.005  -0.006   0.055  -0.026  -0.001   0.047  -0.023
 -0.029   0.008  -0.037   0.013   0.067  -0.010   0.013   0.060
 -0.021  -0.006   0.009  -0.001   0.023   0.057  -0.001   0.020
  0.006   0.003   0.005   0.018   0.001   0.018   0.013   0.001
  0.000  -0.005   0.069  -0.002   0.002  -0.002  -0.001   0.001
  0.016  -0.004  -0.007  -0.049   0.019   0.002  -0.046   0.017
  0.014  -0.010   0.054  -0.005  -0.044  -0.004  -0.005  -0.044
  0.002   0.003   0.026   0.002  -0.017  -0.049   0.001  -0.012
  0.006   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.016  -0.021  -0.001   0.031  -0.024  -0.001
 -0.017  -0.002  -0.001   0.042  -0.009  -0.001   0.039  -0.007
 -0.009   0.018  -0.012  -0.004   0.024   0.019  -0.005   0.019
  0.014   0.010  -0.010  -0.001   0.006   0.037  -0.001   0.003
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.001   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.015   0.001  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.005  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.005   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.939  15.987 -16.284  -0.040   0.067   0.049  -0.035   0.057
 15.987   3.750  -6.507   0.008  -0.016  -0.005   0.007  -0.013
-16.284  -6.507  15.807  -0.020   0.000   0.039  -0.011   0.004
 -0.040   0.008  -0.020 -73.059  -0.006  -0.015 -63.703  -0.005
  0.067  -0.016   0.000  -0.006 -73.008  -0.013  -0.005 -63.668
  0.049  -0.005   0.039  -0.015  -0.013 -73.058  -0.020  -0.012
 -0.035   0.007  -0.011 -63.703  -0.005  -0.020 -55.595  -0.004
  0.057  -0.013   0.004  -0.005 -63.668  -0.012  -0.004 -55.572
  0.044  -0.006   0.020  -0.020  -0.012 -63.698  -0.023  -0.011
 -0.033  -0.001   0.021   8.655  -0.002   0.062   5.076  -0.002
  0.050   0.003   0.025  -0.002   8.752   0.004  -0.002   5.177
  0.032  -0.007  -0.047   0.062   0.004   8.616   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.001   0.001   0.057  -0.024   0.001   0.050  -0.020
  0.029  -0.034   0.040   0.020   0.084  -0.022   0.017   0.075
 -0.015  -0.003   0.000   0.001   0.014   0.060   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.004   0.002
 -0.041   0.015   0.089  -0.021  -0.001   0.030  -0.021  -0.001
  0.006  -0.001  -0.004  -0.050   0.020  -0.001  -0.042   0.018
 -0.072   0.018   0.068  -0.018  -0.062   0.017  -0.015  -0.054
  0.004  -0.000   0.017  -0.001  -0.011  -0.050  -0.001  -0.013
  0.016  -0.005  -0.028  -0.020  -0.000  -0.019  -0.017  -0.001
  0.096   0.049  -0.026   0.034   0.002  -0.019   0.030   0.002
 -0.005  -0.001  -0.000   0.022  -0.020   0.002   0.019  -0.018
  0.107   0.035  -0.012   0.019   0.021  -0.026   0.017   0.014
  0.007   0.010  -0.003   0.002   0.027   0.020   0.002   0.025
 -0.031  -0.015   0.006   0.033  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.001   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.005   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.001   0.007   0.016   0.004   0.008   0.023
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.005  -0.007  -0.002   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.012  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.056  -0.000   0.056  -0.239   0.055  -0.060   0.256  -0.059   0.001  -0.007   0.003   0.204  -0.007   0.128   0.056
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.058  -0.358  -0.530  -0.062   0.383   0.015   0.002  -0.009   0.099  -0.067   0.024  -0.006
  0.001  -0.239   0.001   0.058   2.218  -0.205  -0.062  -0.250   0.220   0.002   0.009  -0.006   0.005  -0.014   0.060   0.023
  0.001   0.055  -0.003  -0.358  -0.205   2.812   0.383   0.220  -0.889  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.036
  0.001  -0.060  -0.001  -0.530  -0.062   0.383   0.592   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.073  -0.027   0.006
 -0.001   0.256  -0.001  -0.062  -0.250   0.220   0.066   0.290  -0.237  -0.002  -0.008   0.007  -0.006   0.015  -0.066  -0.025
 -0.001  -0.059   0.002   0.383   0.220  -0.889  -0.408  -0.237   0.977   0.010   0.007  -0.025   0.198   0.004   0.079   0.038
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.099   0.005  -0.182  -0.108  -0.006   0.198   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.007   0.000  -0.067  -0.014  -0.004   0.073   0.015   0.004  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.024   0.060  -0.073  -0.027  -0.066   0.079   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.056  -0.000  -0.006   0.023  -0.036   0.006  -0.025   0.038  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.162   0.004   0.015   0.176  -0.004  -0.017  -0.005   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.002  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.008   0.003   0.007  -0.008  -0.000  -0.000   0.000   0.002   0.002   0.003  -0.010
 -0.000   0.010   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   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  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.015   0.010  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.004  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.116  -0.304   0.378   0.127   0.330  -0.412  -0.004  -0.009   0.012  -0.135  -0.011  -0.146   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.080  -0.055  -0.056   0.091   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.304   0.001   0.052   0.149  -0.169  -0.056  -0.158   0.184   0.002   0.005  -0.005   0.032  -0.009   0.002   0.037
  0.000   0.378  -0.001  -0.080  -0.169   0.238   0.091   0.184  -0.264  -0.002  -0.005   0.007  -0.089  -0.007  -0.093  -0.030
  0.000   0.127  -0.000  -0.055  -0.056   0.091   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.081   0.045  -0.033   0.003
 -0.000   0.330  -0.001  -0.056  -0.158   0.184   0.060   0.167  -0.199  -0.002  -0.005   0.006  -0.035   0.010  -0.002  -0.040
 -0.000  -0.412   0.001   0.091   0.184  -0.264  -0.103  -0.199   0.292   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.081  -0.035   0.097   0.003   0.001  -0.003   0.019   0.006   0.025  -0.003
 -0.000  -0.011   0.000  -0.041  -0.009  -0.007   0.045   0.010   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.146   0.001   0.030   0.002  -0.093  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.030   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.006   0.053   0.014   0.006  -0.058  -0.000  -0.000   0.002  -0.004  -0.002  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
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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   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2639: real time      0.2646
    STRESS:  cpu time      2.9449: real time      2.9519
    FORCOR:  cpu time      0.4611: real time      0.4622
    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   991.34216   991.34216   991.34216
  Ewald    3151.23298  -411.76462 -6128.63702  -401.27458   -15.05822 -1811.57572
  Hartree 25740.89783 22750.40695 17715.95663  -392.29530    -6.38305 -1747.28384
  E(xc)   -4579.90603 -4579.88854 -4578.70881    -0.05965     0.19514    -0.29124
  Local  -44266.93330-37723.90010-26976.04954   790.73894    19.83763  3560.50759
  n-local   442.00019   427.28883   416.62999     1.57306    -1.69982     2.19672
  augment  3754.96888  3756.08189  3759.84219     1.05291     0.01240    -0.82132
  Kinetic 14765.53076 14790.02742 14799.51377     0.08955     2.94159    -2.69161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.86654    -0.40602    -0.11063    -0.17506    -0.15432     0.04059
  in kB      -0.60127    -0.28172    -0.07676    -0.12147    -0.10708     0.02817
  external pressure =       -0.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.03
      direct lattice vectors                 reciprocal lattice vectors
    13.898787155  0.138363601  0.032809535     0.071532137  0.041809409  0.000156880
    -6.826175812 11.679350402 -0.100670722    -0.000849084  0.085130783  0.000677852
     0.034601483 -0.112268304 14.143004229    -0.000171987  0.000508975  0.070710796

  length of vectors
    13.899514571 13.528268057 14.143492145     0.082854680  0.085137715  0.070712837


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.156E+03 0.469E+03   -.267E+03 0.154E+03 -.458E+03   0.375E+01 0.177E+01 -.101E+02
   0.199E+03 -.659E+02 0.327E+03   -.198E+03 0.702E+02 -.320E+03   -.124E+01 -.434E+01 -.704E+01
   -.594E+02 -.265E+03 -.210E+03   0.624E+02 0.274E+03 0.217E+03   -.301E+01 -.927E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.507E+00 -.238E+01 -.134E+01
   0.258E+03 0.189E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.184E+01 0.242E+01 0.183E+01
   -.283E+02 -.296E+03 -.221E+03   0.262E+02 0.296E+03 0.221E+03   0.213E+01 0.245E+00 -.210E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.190E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.124E+03 -.588E+03 -.256E+03   0.941E+01 -.360E+01 -.820E+01
   -.346E+02 0.333E+03 0.287E+03   0.353E+02 -.332E+03 -.285E+03   -.648E+00 -.656E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.473E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.735E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.505E+01
   -.266E+03 0.127E+01 -.280E+03   0.266E+03 -.470E+01 0.273E+03   0.416E+00 0.342E+01 0.729E+01
   0.292E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.356E+01 -.394E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.516E+01 -.122E+01 -.681E+00
   -.496E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.151E+01 0.286E+01 0.366E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.166E+01 0.600E+01 0.101E+00
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.472E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.274E+00 0.111E+01 0.562E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.834E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.746E+02   -.359E+03 0.254E+03 -.807E+02   0.655E+00 -.664E+01 0.602E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.140E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.612E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.447E+01 0.888E+00 0.406E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.595E+00 -.578E+01 0.519E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.493E+01 0.251E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.129E+03   -.441E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.297E+00 -.186E+00 -.297E+01
   0.191E+03 -.823E+02 0.817E+02   -.192E+03 0.828E+02 -.875E+02   0.994E+00 -.597E+00 0.590E+01
   -.723E+02 0.764E+02 -.862E+02   0.741E+02 -.746E+02 0.918E+02   -.188E+01 -.183E+01 -.585E+01
   -.130E+03 0.915E+02 -.143E+03   0.130E+03 -.910E+02 0.142E+03   0.252E+00 -.535E+00 0.123E+01
   -.537E+02 0.103E+03 -.112E+03   0.540E+02 -.104E+03 0.111E+03   -.144E+00 0.997E+00 0.167E+01
   0.713E+02 0.135E+03 0.564E+02   -.751E+02 -.135E+03 -.540E+02   0.398E+01 0.566E+00 -.261E+01
   -.934E+02 -.489E+02 0.839E+02   0.902E+02 0.532E+02 -.821E+02   0.340E+01 -.447E+01 -.186E+01
   -.126E+03 -.436E+02 0.102E+03   0.131E+03 0.412E+02 -.101E+03   -.556E+01 0.247E+01 -.109E+01
   -.171E+03 -.163E+03 0.498E+02   0.173E+03 0.165E+03 -.506E+02   -.168E+01 -.243E+01 0.788E+00
   0.622E+02 -.683E+02 0.129E+03   -.617E+02 0.626E+02 -.134E+03   -.466E+00 0.598E+01 0.511E+01
   0.868E+02 0.702E+02 -.432E+02   -.849E+02 -.714E+02 0.471E+02   -.194E+01 0.129E+01 -.408E+01
   -.105E+03 0.215E+03 -.165E+03   0.138E+03 -.217E+03 0.171E+03   -.337E+02 0.116E+01 -.595E+01
   -.202E+03 0.220E+03 -.946E+02   0.218E+03 -.236E+03 0.917E+02   -.167E+02 0.169E+02 0.289E+01
   0.632E+02 -.136E+03 -.254E+03   -.446E+02 0.146E+03 0.277E+03   -.186E+02 -.103E+02 -.234E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.339E+03   -.214E+02 0.532E+01 0.227E+02
   0.223E+03 0.616E+02 0.296E+03   -.227E+03 -.494E+02 -.324E+03   0.427E+01 -.123E+02 0.276E+02
   0.273E+02 -.885E+02 -.365E+03   -.322E+01 0.101E+03 0.386E+03   -.242E+02 -.121E+02 -.213E+02
   -.106E+03 -.113E+03 0.273E+03   0.136E+03 0.951E+02 -.281E+03   -.302E+02 0.182E+02 0.793E+01
   -.900E+02 -.246E+03 -.234E+03   0.102E+03 0.263E+03 0.241E+03   -.121E+02 -.171E+02 -.633E+01
   0.180E+03 -.215E+03 0.142E+03   -.197E+03 0.232E+03 -.140E+03   0.175E+02 -.168E+02 -.199E+01
   -.156E+03 -.211E+00 0.202E+03   0.153E+03 0.127E+02 -.205E+03   0.305E+01 -.124E+02 0.333E+01
   -.162E+03 -.906E+02 -.319E+03   0.166E+03 0.778E+02 0.338E+03   -.381E+01 0.128E+02 -.190E+02
   0.115E+03 -.356E+02 0.346E+03   -.996E+02 0.193E+02 -.370E+03   -.157E+02 0.164E+02 0.243E+02
   0.807E+02 0.111E+03 -.296E+03   -.102E+03 -.955E+02 0.319E+03   0.215E+02 -.154E+02 -.235E+02
   -.257E+02 0.141E+03 0.262E+03   -.658E+00 -.153E+03 -.279E+03   0.264E+02 0.128E+02 0.173E+02
   0.480E+02 0.133E+03 -.398E+03   -.687E+02 -.125E+03 0.423E+03   0.208E+02 -.736E+01 -.250E+02
   -.193E+03 0.141E+03 0.282E+03   0.188E+03 -.155E+03 -.300E+03   0.458E+01 0.143E+02 0.179E+02
   0.118E+03 0.150E+03 -.309E+03   -.138E+03 -.140E+03 0.328E+03   0.206E+02 -.101E+02 -.196E+02
   -.641E+02 -.797E+02 0.330E+03   0.465E+02 0.696E+02 -.354E+03   0.177E+02 0.101E+02 0.247E+02
   -.803E+02 -.261E+03 -.229E+02   0.712E+02 0.272E+03 0.277E+02   0.909E+01 -.108E+02 -.475E+01
   -.690E+02 -.202E+03 -.111E+03   0.662E+02 0.208E+03 0.121E+03   0.281E+01 -.622E+01 -.976E+01
   0.365E+03 -.492E+02 0.234E+03   -.393E+03 0.356E+02 -.244E+03   0.281E+02 0.136E+02 0.975E+01
   -.145E+03 0.370E+03 -.300E+02   0.170E+03 -.387E+03 0.424E+02   -.255E+02 0.171E+02 -.124E+02
   -.365E+03 -.276E+03 -.422E+02   0.377E+03 0.301E+03 0.566E+02   -.117E+02 -.255E+02 -.144E+02
   0.361E+03 0.409E+02 0.562E+02   -.388E+03 -.640E+02 -.517E+02   0.268E+02 0.232E+02 -.451E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.249E+03 -.175E+03   -.378E+02 0.534E+01 0.523E+01
   0.463E+03 -.461E+02 -.182E+03   -.485E+03 0.448E+02 0.196E+03   0.218E+02 0.133E+01 -.134E+02
   -.952E+01 0.437E+03 -.123E+03   0.285E+02 -.455E+03 0.146E+03   -.190E+02 0.179E+02 -.235E+02
   0.806E+02 -.386E+03 0.218E+02   -.103E+03 0.402E+03 -.384E+02   0.227E+02 -.157E+02 0.166E+02
   -.369E+03 0.834E+02 0.286E+02   0.394E+03 -.704E+02 -.425E+02   -.255E+02 -.130E+02 0.139E+02
   0.244E+03 -.348E+03 -.675E+02   -.278E+03 0.363E+03 0.640E+02   0.347E+02 -.150E+02 0.355E+01
   0.473E+02 -.334E+03 0.134E+03   -.715E+02 0.347E+03 -.157E+03   0.243E+02 -.134E+02 0.235E+02
   -.330E+03 -.151E+03 -.236E+03   0.350E+03 0.183E+03 0.243E+03   -.195E+02 -.328E+02 -.686E+01
   -.372E+03 0.366E+02 -.625E+02   0.400E+03 -.177E+02 0.528E+02   -.276E+02 -.190E+02 0.965E+01
   0.327E+03 0.314E+03 -.141E+03   -.331E+03 -.346E+03 0.140E+03   0.410E+01 0.319E+02 0.125E+01
   0.524E+02 0.210E+03 0.128E+03   -.507E+02 -.216E+03 -.136E+03   -.169E+01 0.573E+01 0.797E+01
   0.241E+02 0.229E+03 0.184E+03   -.456E+02 -.223E+03 -.184E+03   0.217E+02 -.631E+01 0.147E+00
   -.955E+02 -.212E+03 -.387E+03   0.106E+03 0.220E+03 0.406E+03   -.107E+02 -.722E+01 -.199E+02
   -.745E+02 -.308E+03 -.376E+03   0.772E+02 0.322E+03 0.396E+03   -.269E+01 -.137E+02 -.203E+02
   0.175E+03 0.148E+03 -.289E+03   -.201E+03 -.131E+03 0.313E+03   0.270E+02 -.167E+02 -.240E+02
   -.841E+01 0.194E+03 0.300E+03   -.162E+02 -.203E+03 -.325E+03   0.247E+02 0.866E+01 0.245E+02
   -.309E+02 -.224E+03 0.377E+03   0.375E+02 0.223E+03 -.408E+03   -.672E+01 0.115E+01 0.308E+02
   0.373E+02 0.232E+03 -.452E+03   -.417E+02 -.230E+03 0.483E+03   0.444E+01 -.164E+01 -.316E+02
   0.546E+02 0.314E+03 0.404E+03   -.575E+02 -.328E+03 -.422E+03   0.283E+01 0.136E+02 0.176E+02
   0.268E+03 -.487E+01 -.276E+03   -.275E+03 -.193E+02 0.299E+03   0.626E+01 0.243E+02 -.231E+02
   -.132E+03 -.121E+03 0.347E+03   0.151E+03 0.975E+02 -.368E+03   -.190E+02 0.237E+02 0.209E+02
   -.306E+03 -.261E+03 0.354E+03   0.327E+03 0.252E+03 -.381E+03   -.216E+02 0.943E+01 0.273E+02
   0.469E+01 -.184E+03 -.406E+03   0.196E+02 0.188E+03 0.433E+03   -.243E+02 -.378E+01 -.269E+02
   0.108E+03 0.426E+03 0.458E+03   -.118E+03 -.439E+03 -.481E+03   0.102E+02 0.130E+02 0.225E+02
   0.220E+03 -.502E+02 0.276E+03   -.218E+03 0.749E+02 -.290E+03   -.270E+01 -.248E+02 0.142E+02
   -.177E+03 0.475E+02 -.319E+03   0.175E+03 -.699E+02 0.343E+03   0.133E+01 0.224E+02 -.242E+02
   0.359E+03 -.125E+03 0.269E+03   -.357E+03 0.151E+03 -.284E+03   -.103E+01 -.270E+02 0.142E+02
   0.178E+03 0.892E+02 0.355E+03   -.176E+03 -.779E+02 -.373E+03   -.274E+01 -.113E+02 0.185E+02
   -.169E+03 0.154E+02 -.315E+03   0.160E+03 -.395E+02 0.329E+03   0.892E+01 0.242E+02 -.142E+02
   -.274E+03 0.815E+02 -.318E+03   0.273E+03 -.106E+03 0.330E+03   0.982E+00 0.250E+02 -.120E+02
   0.183E+03 -.382E+03 0.174E+02   -.194E+03 0.403E+03 -.136E+02   0.105E+02 -.205E+02 -.386E+01
   0.158E+03 -.449E+03 0.554E+02   -.162E+03 0.471E+03 -.587E+02   0.480E+01 -.226E+02 0.331E+01
   0.756E+02 0.213E+03 -.418E+02   -.735E+02 -.221E+03 0.191E+02   -.209E+01 0.794E+01 0.227E+02
   -.127E+03 0.823E+01 -.197E+03   0.122E+03 -.105E+02 0.193E+03   0.549E+01 0.224E+01 0.406E+01
   0.163E+03 0.255E+03 -.146E+03   -.169E+03 -.253E+03 0.120E+03   0.559E+01 -.203E+01 0.258E+02
   0.340E+03 0.324E+03 0.109E+03   -.358E+03 -.338E+03 -.119E+03   0.181E+02 0.142E+02 0.105E+02
   -.321E+03 -.545E+02 -.281E+02   0.343E+03 0.662E+02 0.565E+01   -.220E+02 -.117E+02 0.225E+02
   -.405E+03 -.734E+02 -.102E+03   0.421E+03 0.856E+02 0.795E+02   -.157E+02 -.122E+02 0.226E+02
   0.114E+03 -.350E+03 -.117E+03   -.120E+03 0.367E+03 0.905E+02   0.575E+01 -.167E+02 0.267E+02
   0.310E+03 0.687E+02 0.495E+02   -.326E+03 -.818E+02 -.241E+02   0.164E+02 0.131E+02 -.255E+02
   -.879E+02 0.232E+03 0.335E+02   0.936E+02 -.238E+03 -.788E+01   -.573E+01 0.599E+01 -.257E+02
   0.384E+03 0.514E+02 0.112E+03   -.398E+03 -.592E+02 -.107E+03   0.147E+02 0.792E+01 -.518E+01
   0.308E+03 -.140E+02 0.621E+02   -.340E+03 0.154E+02 -.658E+02   0.321E+02 -.145E+01 0.372E+01
   -.262E+03 0.457E+03 -.713E+02   0.273E+03 -.481E+03 0.799E+02   -.105E+02 0.244E+02 -.866E+01
   -.217E+03 0.500E+03 -.104E+03   0.225E+03 -.521E+03 0.112E+03   -.811E+01 0.215E+02 -.813E+01
   -.181E+03 -.197E+03 0.837E+02   0.193E+03 0.200E+03 -.593E+02   -.125E+02 -.307E+01 -.245E+02
   -.172E+03 -.268E+03 0.822E+02   0.178E+03 0.285E+03 -.591E+02   -.613E+01 -.167E+02 -.232E+02
   -.109E+03 -.257E+03 -.257E+02   0.103E+03 0.253E+03 0.458E+02   0.528E+01 0.478E+01 -.202E+02
 -----------------------------------------------------------------------------------------------
   -.204E+02 -.109E+02 0.355E+02   0.895E-12 0.966E-12 0.121E-12   0.205E+02 0.108E+02 -.358E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93431      4.01212      3.24621        -0.006048     -0.041960      0.516174
     -1.32770      2.57170     12.48030        -0.048321     -0.023257     -0.019945
     12.29136      2.84773      1.43824        -0.044385     -0.045997      0.038282
      3.11596      7.69657      7.81375         0.006771      0.016538      0.006898
      4.02423      3.86529      6.26578        -0.044929      0.010217      0.038248
     -1.26835     10.38610     10.93970        -0.004616     -0.001863      0.101130
      5.21959      9.13004      1.39331         0.035235     -0.022399     -0.037803
      8.38012      1.34187      3.03118        -0.074905     -0.023184     -0.079544
      8.66632      8.88506     12.74465        -0.000651      0.025373      0.065015
     -3.75328     11.37813     12.79131         0.056636     -0.025467     -0.001653
      5.59739      8.82804     12.50426         0.011650      0.007973     -0.012046
      8.39073      9.17850      1.52566        -0.066237     -0.015805     -0.017443
      1.49918      2.70927      1.65050        -0.055154      0.016452     -0.122143
     -1.39949      5.14317      7.67601        -0.025371     -0.020691     -0.056884
      9.89021      4.12613      3.18580        -0.043844     -0.005130     -0.020556
      5.37895      1.32015      3.05118        -0.281586      0.082640     -0.007361
      1.71537      5.07578     10.98323        -0.073342      0.028308     -0.015544
      8.64503      1.15718      6.10189         0.066381      0.181741      0.252595
     -1.40172     10.49386      7.88303        -0.076101      0.043748     -0.062709
      5.33022      6.71446      3.21541         0.018241      0.008390     -0.115545
      1.75577     10.46361     10.92857        -0.011696     -0.003275      0.007797
     -2.77003      7.76570     10.82962         0.029587     -0.003766     -0.026629
      8.57519      6.48187      6.40581        -0.079415      0.035318     -0.079966
     -1.36586      5.07040     10.89756        -0.013447      0.015228      0.079659
      5.58156      1.34469      6.28266        -0.017947     -0.023410     -0.039646
      5.51175      6.57817      6.42812        -0.029022      0.011827     -0.004982
     -2.96080      7.74182      7.69483         0.001306     -0.035591      0.018882
      3.72846      3.98564      3.14807         0.116147     -0.043245     -0.155689
      3.20260      7.75147     10.97911        -0.000510      0.060572     -0.027283
     10.19096      3.92600      6.30896        -0.013009     -0.093300     -0.000927
      3.00849      0.03253      1.81239         0.097236     -0.015892     -0.011312
      1.69342      5.04937      7.73008         0.018184     -0.076762     -0.018807
      1.71818     10.31225      7.71083         0.021746      0.034260      0.036076
      1.76128      2.50027     12.60890         0.033997     -0.039910      0.031248
      8.38069      6.70511      3.19737         0.012143     -0.043696      0.027880
     11.03546      0.01127     12.41497         0.048186      0.003581      0.017455
     10.76686      0.23413      1.27976         0.011563      0.063472      0.009974
     11.96312      1.17284      1.42713        -0.078642     -0.039069      0.019115
     -1.37060      8.76541     10.77148         0.001923      0.001506     -0.020032
      0.05121      5.27279     11.43501         0.054861     -0.004595     -0.004492
     -1.92707      6.70859      7.16515        -0.025223      0.017504     -0.006216
      2.25714      6.42675      7.24223        -0.025532     -0.013200     -0.005609
      7.02743      1.54802      6.70471        -0.034680     -0.032981     -0.030024
      5.18995     10.57766     12.19307         0.020581     -0.049596     -0.011880
      6.71133      9.61874      1.60780         0.091534      0.039095      0.001570
     -5.13025     10.36947     12.83524        -0.007546     -0.039117      0.003842
      8.61386      2.94488      3.03802        -0.030318      0.130810     -0.056880
      4.89838      5.16592      6.70161        -0.014723      0.023667      0.007718
      4.57295      2.85875      2.56414         0.059954      0.093899      0.115314
      2.34210      8.88770     11.47237         0.022088     -0.024004      0.003518
      0.26513     10.07935      7.37087         0.027994     -0.010663     -0.008024
      9.19930      4.93159      6.92025         0.018076     -0.004492      0.015796
      0.23951      2.28274     12.21239        -0.007917     -0.018021     -0.034390
      2.05075      1.17796      2.19380         0.032360     -0.135199      0.041322
      6.96030      6.42229      2.63986        -0.013701     -0.062716      0.026048
     11.16135      3.57710      2.21808         0.013879      0.000706      0.009033
     -2.36892     10.94085     11.94044         0.006893     -0.014824     -0.024768
     -1.86978      3.67691     11.42528         0.022309     -0.029698      0.010125
     11.53344      4.01296      7.04491         0.032224      0.033921      0.006268
      4.64809      7.54377      7.30893         0.047924     -0.030550     -0.054621
      4.95872      0.10996      6.87765         0.012822     -0.000452      0.005040
      4.66034      7.93929     11.27271         0.004664     -0.004030     -0.010858
      4.68466      8.11472      2.50390        -0.016126      0.043949      0.009139
      4.22698      0.07353      2.74151        -0.010897      0.003460     -0.014654
     -4.26609      7.60742      6.89500         0.011284     -0.006730     -0.000222
      2.27808      3.65290     11.75383         0.010917     -0.006651     -0.019761
      2.31078      3.92516      2.62259         0.096255     -0.018069      0.023646
      3.00341     11.62353     11.42885        -0.066022     -0.019172     -0.052771
      8.80180      8.11409      2.88751        -0.038199      0.020041     -0.029681
      2.34327     11.47959      6.98337        -0.036897     -0.036458     -0.020959
      2.60307      3.97135      7.08833         0.002489      0.057530     -0.021410
     -4.12549      8.19379     11.70471         0.014537      0.005636     -0.001975
      9.51085      0.75677      1.92874         0.057341     -0.036550     -0.025680
     -0.16113      2.87909      1.97464         0.034370     -0.025376      0.017909
      0.21328     10.79091     11.47529         0.017252     -0.006052      0.000857
     -2.30019      6.12230     11.39063         0.019192     -0.025006     -0.013878
      0.30040      4.89782      7.19563         0.041754      0.017018      0.001017
      2.50479      9.03506      7.18126        -0.030040      0.009039      0.002821
      4.76230      2.57397      6.86487         0.008766     -0.013346     -0.035652
      7.20176      8.50557     12.17120        -0.012077      0.014416     -0.035213
      4.25625     10.53516      1.67449        -0.066360      0.067872      0.003848
      2.49845      1.26211     12.24018        -0.022192      0.031366     -0.022579
      9.33190      5.67088      2.60233         0.057493      0.024510      0.013804
      6.89839      6.63329      6.99830         0.036282     -0.006921     -0.026954
      6.94342      1.00162      2.43816         0.117664      0.004651     -0.037958
     -2.40432      9.13367      7.45679         0.006898      0.011897      0.003053
      2.68632      6.41599     11.47605        -0.011490     -0.027939      0.029095
      4.25816      5.37324      2.88587         0.036390     -0.025060     -0.001058
     11.74093      1.35309     12.14122         0.051176      0.062365     -0.006461
     -4.52465     10.40366      1.92730         0.026831      0.047359     -0.010548
      9.67051      2.50975      6.49055        -0.074726     -0.079932     -0.016916
     -1.65147      3.00512     13.96719         0.028939     -0.026497     -0.082268
     -1.44841     11.05103      9.46616         0.010577      0.026991     -0.025303
     -1.32039      4.93683      9.38845         0.007027      0.014028      0.004050
      3.05468      7.68222      9.40248        -0.019185     -0.009249      0.041964
      5.41048      1.39700      4.79392         0.015467     -0.022765      0.100326
      4.88340      8.57027     14.04813         0.010401      0.020077     -0.049780
      3.50213      0.25611      0.39009        -0.023101      0.005935      0.022156
     10.42743      4.26668      4.84349        -0.014833     -0.027182      0.021931
      5.33644      6.95666      4.99112        -0.020809     -0.001878      0.049776
     -3.25116      7.43437      9.14819         0.009808      0.000435     -0.035595
      1.82071      4.94749      9.22581        -0.003899      0.018309     -0.009842
      3.61624      3.78691      4.72061        -0.014475      0.039581      0.046217
     10.42582      0.09143     13.88465        -0.007019     -0.003375      0.068981
      8.82055      8.37363      0.08544        -0.018089      0.016631     -0.028635
      8.70442      0.70266      4.45665        -0.006267      0.018187     -0.142941
      1.99749     10.39977      9.19087        -0.022922     -0.014583     -0.050628
      1.81660      2.88623     14.07499        -0.024712     -0.031430      0.040063
      8.33451      6.52250      4.71445         0.024949      0.019997      0.008858
 -----------------------------------------------------------------------------------
    total drift:                                0.060667     -0.134713     -0.298329


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33451037 eV

  energy  without entropy=    -1005.33451037  energy(sigma->0) =    -1005.33451037
 
 d Force = 0.2238509E-04[ 0.223E-04, 0.225E-04]  d Energy = 0.3411231E-05 0.190E-04
 d Force =-0.5112836E-01[-0.511E-01,-0.511E-01]  d Ewald  =-0.5072666E-01-0.402E-03


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


    POTLOK:  cpu time      2.2817: real time      2.2938


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


 stress matrix after NEB project (eV)
     -0.86654     -0.17530      0.04059
     -0.17506     -0.40602     -0.15447
      0.03999     -0.15432     -0.11063
  FORCES: max atom, RMS     0.517912    0.094573
  FORCE total and by dimension    0.987370    0.516174
  Stress total and by dimension    1.019938    0.866537


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


    WAVPRE:  cpu time      0.0201: real time      0.0204
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46613.84 KBytes
  max/ min on nodes  :       1743.97       1027.15

    ORTHCH:  cpu time      0.1669: real time      0.1673
    POTLOK:  cpu time      2.2877: real time      2.2932
    EDDIAG:  cpu time      0.5337: real time      0.5350
     LOOP+:  cpu time     35.4156: real time     35.5094


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    TRIAL :  cpu time      1.8928: real time      1.8973
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9002: real time      1.9047

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.8763818E-05  (-0.1142197E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119162 magnetization       0.0269914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34211235
  Ewald energy   TEWEN  =     -3388.80983101
  -Hartree energ DENC   =    -66207.27367641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35951688
  PAW double counting   =     84682.97987668   -92116.56443057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.64492870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33451918 eV

  energy without entropy =    -1005.33451918  energy(sigma->0) =    -1005.33451918


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




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


    TRIAL :  cpu time      1.6578: real time      1.6618
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6594: real time      1.6635

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1356238E-06  (-0.1354913E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119162 magnetization       0.0269914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34211235
  Ewald energy   TEWEN  =     -3388.80983101
  -Hartree energ DENC   =    -66207.27367641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35951688
  PAW double counting   =     84682.97987668   -92116.56443057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.64492884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33451931 eV

  energy without entropy =    -1005.33451931  energy(sigma->0) =    -1005.33451931


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




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


    TRIAL :  cpu time      1.5685: real time      1.5722
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5695: real time      1.5736

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.7649942E-07  (-0.7757541E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119162 magnetization       0.0269914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34211235
  Ewald energy   TEWEN  =     -3388.80983101
  -Hartree energ DENC   =    -66207.27367641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35951688
  PAW double counting   =     84682.97987668   -92116.56443057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.64492891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33451939 eV

  energy without entropy =    -1005.33451939  energy(sigma->0) =    -1005.33451939


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      1.5542: real time      1.5580
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5555: real time      1.5594

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.5810580E-07  (-0.5820389E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119162 magnetization       0.0269914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34211235
  Ewald energy   TEWEN  =     -3388.80983101
  -Hartree energ DENC   =    -66207.27367641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35951688
  PAW double counting   =     84682.97987668   -92116.56443057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.64492897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33451945 eV

  energy without entropy =    -1005.33451945  energy(sigma->0) =    -1005.33451945


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6427: real time      1.6466
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1481: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      1.7921: real time      1.7965

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.4704634E-07  (-0.4707859E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2120088 magnetization       0.0269834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34211235
  Ewald energy   TEWEN  =     -3388.80983101
  -Hartree energ DENC   =    -66207.27367641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35951688
  PAW double counting   =     84682.97987668   -92116.56443057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.64492902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33451949 eV

  energy without entropy =    -1005.33451949  energy(sigma->0) =    -1005.33451949


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5329: real time      0.5342
    SETDIJ:  cpu time      1.8289: real time      1.8332
    TRIAL :  cpu time      1.9464: real time      1.9538
    CORREC:  cpu time      3.2915: real time      3.2995
    EDDIAG:  cpu time      0.5097: real time      0.5109
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      8.2517: real time      8.2746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3491063E-05  (-0.1195675E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119229 magnetization       0.0269804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34211235
  Ewald energy   TEWEN  =     -3388.80983101
  -Hartree energ DENC   =    -66207.37352585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36136758
  PAW double counting   =     84683.02805870   -92116.61304713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54649923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452298 eV

  energy without entropy =    -1005.33452298  energy(sigma->0) =    -1005.33452298


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


  average scaling for gradient   0.9299


 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 -86.3818       2 -54.2685       3 -52.8172       4 -55.0009       5 -54.9886
       6 -50.7427       7 -51.9597       8 -52.7251       9 -50.2799      10-103.8836
      11-104.7604      12-103.9982      13-105.2937      14-106.1976      15-105.1273
      16-105.3970      17-106.4552      18-105.7015      19-105.1697      20-105.6429
      21-105.4849      22-104.1714      23-105.9480      24 -85.3716      25 -85.3539
      26 -86.3690      27 -84.6374      28 -85.4950      29 -85.6018      30 -84.9220
      31 -83.9428      32 -86.6281      33 -85.5305      34 -85.2193      35 -84.4859
      36 -86.1284      37 -86.3582      38-126.5036      39-122.8875      40-125.6930
      41-125.1288      42-127.4423      43-125.4739      44-125.7011      45-123.3723
      46-122.4874      47-124.7824      48-127.2612      49-125.4922      50-125.5597
      51-125.4822      52-125.2048      53-126.4025      54-124.4790      55-125.0714
      56-124.2183      57-122.6790      58-126.4218      59-125.2400      60-127.1746
      61-125.2451      62-125.3729      63-123.7250      64-124.3154      65-124.9963
      66-125.5235      67-125.2571      68-125.8458      69-124.3799      70-125.5168
      71-127.2327      72-122.5461      73-126.5212      74-124.1784      75-123.1262
      76-125.0022      77-126.3610      78-126.7787      79-126.6414      80-122.6815
      81-126.1819      82-124.8146      83-124.7625      84-126.0966      85-124.0984
      86-124.9191      87-125.8305      88-125.5154      89-126.9218      90-124.1623
      91-125.2125      92-125.6674      93-123.0272      94-125.7117      95-126.9957
      96-125.3898      97-123.6370      98-124.1024      99-125.1004     100-126.1036
     101-124.5773     102-126.5934     103-126.8252     104-127.4005     105-122.2932
     106-124.2859     107-125.6193     108-125.3952     109-125.0240
 
 
 
 E-fermi :   1.9004     XC(G=0):  -6.6193     alpha+bet : -6.0904

 Fermi energy:         1.9004109378

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9494      1.00000
      2    -140.9465      1.00000
      3    -140.2183      1.00000
      4    -138.7485      1.00000
      5    -138.6635      1.00000
      6    -137.8900      1.00000
      7    -136.6766      1.00000
      8    -136.2121      1.00000
      9    -113.7179      1.00000
     10    -107.2790      1.00000
     11    -107.0219      1.00000
     12    -106.7714      1.00000
     13    -106.5266      1.00000
     14    -106.4695      1.00000
     15    -106.3042      1.00000
     16    -106.2204      1.00000
     17    -106.1167      1.00000
     18    -105.9936      1.00000
     19    -105.9510      1.00000
     20    -105.5838      1.00000
     21    -104.9945      1.00000
     22    -104.8211      1.00000
     23    -104.7065      1.00000
     24     -95.1879      1.00000
     25     -95.1853      1.00000
     26     -95.1726      1.00000
     27     -95.1693      1.00000
     28     -95.1450      1.00000
     29     -95.1446      1.00000
     30     -94.4564      1.00000
     31     -94.4402      1.00000
     32     -94.4113      1.00000
     33     -93.0218      1.00000
     34     -92.9606      1.00000
     35     -92.9432      1.00000
     36     -92.9047      1.00000
     37     -92.8623      1.00000
     38     -92.8335      1.00000
     39     -92.1851      1.00000
     40     -92.0712      1.00000
     41     -92.0650      1.00000
     42     -90.9013      1.00000
     43     -90.8921      1.00000
     44     -90.8818      1.00000
     45     -90.4323      1.00000
     46     -90.4273      1.00000
     47     -90.4170      1.00000
     48     -69.6525      1.00000
     49     -69.6357      1.00000
     50     -69.5979      1.00000
     51     -67.0378      1.00000
     52     -67.0022      1.00000
     53     -66.9843      1.00000
     54     -66.7820      1.00000
     55     -66.7378      1.00000
     56     -66.7324      1.00000
     57     -66.5270      1.00000
     58     -66.4961      1.00000
     59     -66.4780      1.00000
     60     -66.2793      1.00000
     61     -66.2578      1.00000
     62     -66.2403      1.00000
     63     -66.2281      1.00000
     64     -66.1991      1.00000
     65     -66.1541      1.00000
     66     -66.0662      1.00000
     67     -66.0611      1.00000
     68     -65.9931      1.00000
     69     -65.9718      1.00000
     70     -65.9528      1.00000
     71     -65.9016      1.00000
     72     -65.8622      1.00000
     73     -65.8526      1.00000
     74     -65.8216      1.00000
     75     -65.7574      1.00000
     76     -65.7314      1.00000
     77     -65.6921      1.00000
     78     -65.6816      1.00000
     79     -65.6759      1.00000
     80     -65.6649      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7676      1.00000
     85     -64.7326      1.00000
     86     -64.6672      1.00000
     87     -64.5881      1.00000
     88     -64.5489      1.00000
     89     -64.5111      1.00000
     90     -64.4815      1.00000
     91     -64.4379      1.00000
     92     -64.3838      1.00000
     93     -26.1201      1.00000
     94     -26.0536      1.00000
     95     -25.6934      1.00000
     96     -25.2114      1.00000
     97     -25.0680      1.00000
     98     -24.9845      1.00000
     99     -24.9059      1.00000
    100     -24.8655      1.00000
    101     -24.7296      1.00000
    102     -24.5634      1.00000
    103     -24.2429      1.00000
    104     -24.1956      1.00000
    105     -23.8874      1.00000
    106     -23.8644      1.00000
    107     -23.7966      1.00000
    108     -23.7518      1.00000
    109     -23.6731      1.00000
    110     -23.4000      1.00000
    111     -23.3419      1.00000
    112     -23.2917      1.00000
    113     -23.2031      1.00000
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    520       9.6807      0.00000
 Fermi energy:         1.9004109378

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9494      1.00000
      2    -140.9461      1.00000
      3    -140.2183      1.00000
      4    -138.7484      1.00000
      5    -138.6633      1.00000
      6    -137.8900      1.00000
      7    -136.6766      1.00000
      8    -136.2121      1.00000
      9    -113.6909      1.00000
     10    -107.2790      1.00000
     11    -107.0219      1.00000
     12    -106.7713      1.00000
     13    -106.5266      1.00000
     14    -106.4691      1.00000
     15    -106.3042      1.00000
     16    -106.2203      1.00000
     17    -106.1166      1.00000
     18    -105.9936      1.00000
     19    -105.9509      1.00000
     20    -105.5838      1.00000
     21    -104.9945      1.00000
     22    -104.8211      1.00000
     23    -104.7065      1.00000
     24     -95.1879      1.00000
     25     -95.1850      1.00000
     26     -95.1725      1.00000
     27     -95.1690      1.00000
     28     -95.1448      1.00000
     29     -95.1446      1.00000
     30     -94.4564      1.00000
     31     -94.4402      1.00000
     32     -94.4113      1.00000
     33     -93.0217      1.00000
     34     -92.9606      1.00000
     35     -92.9430      1.00000
     36     -92.9046      1.00000
     37     -92.8616      1.00000
     38     -92.8330      1.00000
     39     -92.1850      1.00000
     40     -92.0712      1.00000
     41     -92.0649      1.00000
     42     -90.9012      1.00000
     43     -90.8921      1.00000
     44     -90.8818      1.00000
     45     -90.4323      1.00000
     46     -90.4273      1.00000
     47     -90.4170      1.00000
     48     -69.6281      1.00000
     49     -69.6142      1.00000
     50     -69.5279      1.00000
     51     -67.0378      1.00000
     52     -67.0022      1.00000
     53     -66.9843      1.00000
     54     -66.7820      1.00000
     55     -66.7378      1.00000
     56     -66.7324      1.00000
     57     -66.5270      1.00000
     58     -66.4961      1.00000
     59     -66.4779      1.00000
     60     -66.2792      1.00000
     61     -66.2578      1.00000
     62     -66.2402      1.00000
     63     -66.2281      1.00000
     64     -66.1989      1.00000
     65     -66.1526      1.00000
     66     -66.0662      1.00000
     67     -66.0611      1.00000
     68     -65.9931      1.00000
     69     -65.9718      1.00000
     70     -65.9524      1.00000
     71     -65.9014      1.00000
     72     -65.8622      1.00000
     73     -65.8525      1.00000
     74     -65.8216      1.00000
     75     -65.7573      1.00000
     76     -65.7314      1.00000
     77     -65.6920      1.00000
     78     -65.6815      1.00000
     79     -65.6759      1.00000
     80     -65.6647      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7676      1.00000
     85     -64.7326      1.00000
     86     -64.6672      1.00000
     87     -64.5881      1.00000
     88     -64.5488      1.00000
     89     -64.5111      1.00000
     90     -64.4815      1.00000
     91     -64.4379      1.00000
     92     -64.3838      1.00000
     93     -26.1183      1.00000
     94     -26.0530      1.00000
     95     -25.6887      1.00000
     96     -25.2100      1.00000
     97     -25.0673      1.00000
     98     -24.9748      1.00000
     99     -24.9056      1.00000
    100     -24.8652      1.00000
    101     -24.7158      1.00000
    102     -24.5633      1.00000
    103     -24.2389      1.00000
    104     -24.1941      1.00000
    105     -23.8819      1.00000
    106     -23.8540      1.00000
    107     -23.7960      1.00000
    108     -23.7467      1.00000
    109     -23.6705      1.00000
    110     -23.3974      1.00000
    111     -23.3409      1.00000
    112     -23.2870      1.00000
    113     -23.2021      1.00000
    114     -23.1608      1.00000
    115     -23.1494      1.00000
    116     -23.1085      1.00000
    117     -22.9956      1.00000
    118     -22.9480      1.00000
    119     -22.8740      1.00000
    120     -22.8173      1.00000
    121     -22.8048      1.00000
    122     -22.5986      1.00000
    123     -22.5381      1.00000
    124     -22.4256      1.00000
    125     -22.3537      1.00000
    126     -22.2688      1.00000
    127     -22.2450      1.00000
    128     -22.2064      1.00000
    129     -22.1582      1.00000
    130     -22.1058      1.00000
    131     -22.0748      1.00000
    132     -22.0186      1.00000
    133     -21.9636      1.00000
    134     -21.9462      1.00000
    135     -21.9007      1.00000
    136     -21.8291      1.00000
    137     -21.7915      1.00000
    138     -21.7474      1.00000
    139     -21.7236      1.00000
    140     -21.5513      1.00000
    141     -21.5245      1.00000
    142     -21.4962      1.00000
    143     -21.4729      1.00000
    144     -21.3876      1.00000
    145     -21.2619      1.00000
    146     -21.2486      1.00000
    147     -21.0201      1.00000
    148     -20.9194      1.00000
    149     -20.8685      1.00000
    150     -20.7617      1.00000
    151     -20.6735      1.00000
    152     -20.6252      1.00000
    153     -20.4372      1.00000
    154     -20.3626      1.00000
    155     -20.3005      1.00000
    156     -19.9344      1.00000
    157     -19.8391      1.00000
    158     -19.6030      1.00000
    159     -19.2260      1.00000
    160     -19.0584      1.00000
    161     -18.9075      1.00000
    162     -18.7701      1.00000
    163     -18.6290      1.00000
    164     -18.4677      1.00000
    165     -14.6499      1.00000
    166     -14.5551      1.00000
    167     -13.7498      1.00000
    168     -13.4734      1.00000
    169     -13.3811      1.00000
    170     -12.7500      1.00000
    171     -12.5422      1.00000
    172     -12.4325      1.00000
    173     -12.3890      1.00000
    174     -12.1469      1.00000
    175     -11.7921      1.00000
    176     -11.7082      1.00000
    177     -11.5945      1.00000
    178     -11.3585      1.00000
    179     -11.3032      1.00000
    180     -11.2040      1.00000
    181     -11.1625      1.00000
    182     -11.0117      1.00000
    183     -10.7661      1.00000
    184     -10.7129      1.00000
    185     -10.5670      1.00000
    186     -10.4964      1.00000
    187     -10.3347      1.00000
    188     -10.2394      1.00000
    189     -10.1025      1.00000
    190     -10.0677      1.00000
    191      -9.9212      1.00000
    192      -9.8842      1.00000
    193      -9.8152      1.00000
    194      -9.7754      1.00000
    195      -9.7427      1.00000
    196      -9.6846      1.00000
    197      -9.6075      1.00000
    198      -9.4887      1.00000
    199      -9.3814      1.00000
    200      -9.3244      1.00000
    201      -9.2153      1.00000
    202      -9.1080      1.00000
    203      -9.0420      1.00000
    204      -8.9294      1.00000
    205      -8.9063      1.00000
    206      -8.8385      1.00000
    207      -8.8225      1.00000
    208      -8.7488      1.00000
    209      -8.6974      1.00000
    210      -8.6344      1.00000
    211      -8.5573      1.00000
    212      -8.5316      1.00000
    213      -8.4762      1.00000
    214      -8.4383      1.00000
    215      -8.3740      1.00000
    216      -8.3084      1.00000
    217      -8.2657      1.00000
    218      -8.1173      1.00000
    219      -8.0512      1.00000
    220      -8.0112      1.00000
    221      -8.0106      1.00000
    222      -7.9535      1.00000
    223      -7.8198      1.00000
    224      -7.7593      1.00000
    225      -7.6727      1.00000
    226      -7.6566      1.00000
    227      -7.5965      1.00000
    228      -7.5142      1.00000
    229      -7.4416      1.00000
    230      -7.4061      1.00000
    231      -7.3542      1.00000
    232      -7.3282      1.00000
    233      -7.3148      1.00000
    234      -7.1871      1.00000
    235      -7.1783      1.00000
    236      -7.1514      1.00000
    237      -7.0854      1.00000
    238      -7.0133      1.00000
    239      -6.9513      1.00000
    240      -6.8885      1.00000
    241      -6.8210      1.00000
    242      -6.7605      1.00000
    243      -6.7430      1.00000
    244      -6.7117      1.00000
    245      -6.6896      1.00000
    246      -6.6427      1.00000
    247      -6.6156      1.00000
    248      -6.5857      1.00000
    249      -6.5315      1.00000
    250      -6.4708      1.00000
    251      -6.4205      1.00000
    252      -6.3547      1.00000
    253      -6.2981      1.00000
    254      -6.2485      1.00000
    255      -6.2435      1.00000
    256      -6.2065      1.00000
    257      -6.1721      1.00000
    258      -6.1605      1.00000
    259      -6.1089      1.00000
    260      -6.0670      1.00000
    261      -6.0509      1.00000
    262      -6.0159      1.00000
    263      -6.0031      1.00000
    264      -5.9626      1.00000
    265      -5.9537      1.00000
    266      -5.9228      1.00000
    267      -5.8710      1.00000
    268      -5.8603      1.00000
    269      -5.8292      1.00000
    270      -5.8022      1.00000
    271      -5.7580      1.00000
    272      -5.7233      1.00000
    273      -5.7027      1.00000
    274      -5.6831      1.00000
    275      -5.6539      1.00000
    276      -5.6013      1.00000
    277      -5.5761      1.00000
    278      -5.5590      1.00000
    279      -5.5103      1.00000
    280      -5.5067      1.00000
    281      -5.4820      1.00000
    282      -5.4284      1.00000
    283      -5.4202      1.00000
    284      -5.3747      1.00000
    285      -5.3454      1.00000
    286      -5.3055      1.00000
    287      -5.2838      1.00000
    288      -5.2628      1.00000
    289      -5.2400      1.00000
    290      -5.2323      1.00000
    291      -5.2024      1.00000
    292      -5.1941      1.00000
    293      -5.1671      1.00000
    294      -5.1485      1.00000
    295      -5.1157      1.00000
    296      -5.0917      1.00000
    297      -5.0472      1.00000
    298      -5.0232      1.00000
    299      -4.9929      1.00000
    300      -4.9867      1.00000
    301      -4.9705      1.00000
    302      -4.9465      1.00000
    303      -4.9223      1.00000
    304      -4.8834      1.00000
    305      -4.8756      1.00000
    306      -4.8425      1.00000
    307      -4.8166      1.00000
    308      -4.7584      1.00000
    309      -4.7015      1.00000
    310      -4.6802      1.00000
    311      -4.6541      1.00000
    312      -4.6059      1.00000
    313      -4.5991      1.00000
    314      -4.5804      1.00000
    315      -4.5387      1.00000
    316      -4.5212      1.00000
    317      -4.4779      1.00000
    318      -4.4667      1.00000
    319      -4.4449      1.00000
    320      -4.4061      1.00000
    321      -4.3796      1.00000
    322      -4.3549      1.00000
    323      -4.2916      1.00000
    324      -4.2785      1.00000
    325      -4.2342      1.00000
    326      -4.2142      1.00000
    327      -4.1818      1.00000
    328      -4.1613      1.00000
    329      -4.1455      1.00000
    330      -4.1144      1.00000
    331      -4.0455      1.00000
    332      -4.0089      1.00000
    333      -3.9606      1.00000
    334      -3.9241      1.00000
    335      -3.9167      1.00000
    336      -3.8419      1.00000
    337      -3.8287      1.00000
    338      -3.8241      1.00000
    339      -3.7999      1.00000
    340      -3.7802      1.00000
    341      -3.7628      1.00000
    342      -3.7434      1.00000
    343      -3.7082      1.00000
    344      -3.6568      1.00000
    345      -3.6046      1.00000
    346      -3.5773      1.00000
    347      -3.5546      1.00000
    348      -3.5351      1.00000
    349      -3.4845      1.00000
    350      -3.3457      1.00000
    351      -3.3388      1.00000
    352      -3.3133      1.00000
    353      -3.2925      1.00000
    354      -3.2612      1.00000
    355      -3.2438      1.00000
    356      -3.2230      1.00000
    357      -3.1828      1.00000
    358      -3.1263      1.00000
    359      -3.0832      1.00000
    360      -3.0458      1.00000
    361      -2.9516      1.00000
    362      -2.9098      1.00000
    363      -2.8642      1.00000
    364      -2.8460      1.00000
    365      -2.7691      1.00000
    366      -2.7607      1.00000
    367      -2.6901      1.00000
    368      -2.6720      1.00000
    369      -2.5568      1.00000
    370      -2.5180      1.00000
    371      -2.4680      1.00000
    372      -2.3171      1.00000
    373      -2.2899      1.00000
    374      -2.1546      1.00000
    375      -1.8070      1.00000
    376      -1.6961      1.00000
    377      -1.6544      1.00000
    378      -1.4463      1.00000
    379      -1.2753      1.00000
    380      -1.1299      1.00000
    381      -0.1669      1.00000
    382      -0.1619      1.00000
    383      -0.1158      1.00000
    384      -0.0170      1.00000
    385       0.1332      1.00000
    386       2.5193      0.00000
    387       3.3969      0.00000
    388       4.0473      0.00000
    389       4.4705      0.00000
    390       4.5389      0.00000
    391       4.5885      0.00000
    392       4.7066      0.00000
    393       4.7699      0.00000
    394       5.0364      0.00000
    395       5.1122      0.00000
    396       5.1913      0.00000
    397       5.2312      0.00000
    398       5.3568      0.00000
    399       5.3925      0.00000
    400       5.4644      0.00000
    401       5.5400      0.00000
    402       5.5431      0.00000
    403       5.6349      0.00000
    404       5.6891      0.00000
    405       5.7517      0.00000
    406       5.7734      0.00000
    407       5.7986      0.00000
    408       5.8627      0.00000
    409       5.9604      0.00000
    410       5.9829      0.00000
    411       6.0344      0.00000
    412       6.0559      0.00000
    413       6.1324      0.00000
    414       6.1794      0.00000
    415       6.3016      0.00000
    416       6.3104      0.00000
    417       6.3349      0.00000
    418       6.3634      0.00000
    419       6.4002      0.00000
    420       6.4282      0.00000
    421       6.4526      0.00000
    422       6.5147      0.00000
    423       6.5871      0.00000
    424       6.6189      0.00000
    425       6.6535      0.00000
    426       6.6562      0.00000
    427       6.7763      0.00000
    428       6.8148      0.00000
    429       6.8212      0.00000
    430       6.8496      0.00000
    431       6.8794      0.00000
    432       6.9360      0.00000
    433       7.0187      0.00000
    434       7.0226      0.00000
    435       7.0638      0.00000
    436       7.1101      0.00000
    437       7.1428      0.00000
    438       7.1553      0.00000
    439       7.1861      0.00000
    440       7.2372      0.00000
    441       7.2698      0.00000
    442       7.2976      0.00000
    443       7.3065      0.00000
    444       7.3132      0.00000
    445       7.3736      0.00000
    446       7.4236      0.00000
    447       7.4251      0.00000
    448       7.4761      0.00000
    449       7.5012      0.00000
    450       7.5267      0.00000
    451       7.5370      0.00000
    452       7.5418      0.00000
    453       7.6105      0.00000
    454       7.6303      0.00000
    455       7.6509      0.00000
    456       7.6688      0.00000
    457       7.7054      0.00000
    458       7.7426      0.00000
    459       7.7471      0.00000
    460       7.7874      0.00000
    461       7.8093      0.00000
    462       7.8615      0.00000
    463       7.8948      0.00000
    464       7.9104      0.00000
    465       7.9324      0.00000
    466       7.9607      0.00000
    467       7.9864      0.00000
    468       8.0289      0.00000
    469       8.0341      0.00000
    470       8.0779      0.00000
    471       8.1156      0.00000
    472       8.1275      0.00000
    473       8.1595      0.00000
    474       8.1722      0.00000
    475       8.2065      0.00000
    476       8.2249      0.00000
    477       8.2732      0.00000
    478       8.3002      0.00000
    479       8.3216      0.00000
    480       8.3565      0.00000
    481       8.3906      0.00000
    482       8.4218      0.00000
    483       8.4513      0.00000
    484       8.4697      0.00000
    485       8.5008      0.00000
    486       8.5351      0.00000
    487       8.5572      0.00000
    488       8.5874      0.00000
    489       8.5962      0.00000
    490       8.6249      0.00000
    491       8.6755      0.00000
    492       8.7221      0.00000
    493       8.7801      0.00000
    494       8.7963      0.00000
    495       8.8232      0.00000
    496       8.8553      0.00000
    497       8.8800      0.00000
    498       8.9031      0.00000
    499       8.9603      0.00000
    500       9.0090      0.00000
    501       9.0248      0.00000
    502       9.0786      0.00000
    503       9.1271      0.00000
    504       9.1462      0.00000
    505       9.1599      0.00000
    506       9.1977      0.00000
    507       9.2224      0.00000
    508       9.2385      0.00000
    509       9.2572      0.00000
    510       9.3234      0.00000
    511       9.3830      0.00000
    512       9.3866      0.00000
    513       9.4502      0.00000
    514       9.4699      0.00000
    515       9.4803      0.00000
    516       9.5226      0.00000
    517       9.5575      0.00000
    518       9.6033      0.00000
    519       9.6401      0.00000
    520       9.6963      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
-79.973  16.005 -16.272  -0.032   0.059   0.038  -0.028   0.053
 16.005   3.730  -6.570   0.002  -0.011   0.000   0.002  -0.011
-16.272  -6.570  15.444  -0.003   0.013   0.004  -0.001  -0.002
 -0.032   0.002  -0.003 -73.060  -0.013  -0.027 -63.702  -0.010
  0.059  -0.011   0.013  -0.013 -73.099  -0.017  -0.010 -63.734
  0.038   0.000   0.004  -0.027  -0.017 -73.053  -0.025  -0.017
 -0.028   0.002  -0.001 -63.702  -0.010  -0.025 -55.597  -0.008
  0.053  -0.011  -0.002  -0.010 -63.734  -0.017  -0.008 -55.622
  0.033   0.002   0.007  -0.025  -0.017 -63.694  -0.022  -0.016
 -0.011   0.007  -0.005   8.710  -0.010   0.002   5.120  -0.010
  0.055   0.005  -0.054  -0.010   8.673   0.010  -0.010   5.092
 -0.008  -0.020   0.046   0.002   0.010   8.702   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.032   0.022  -0.001
 -0.013   0.005  -0.006   0.056  -0.026  -0.001   0.047  -0.023
 -0.029   0.008  -0.037   0.013   0.067  -0.010   0.013   0.060
 -0.021  -0.006   0.009  -0.001   0.023   0.057  -0.001   0.020
  0.006   0.003   0.005   0.018   0.001   0.018   0.013   0.001
  0.000  -0.006   0.069  -0.002   0.002  -0.002  -0.001   0.001
  0.016  -0.004  -0.007  -0.049   0.020   0.002  -0.046   0.017
  0.014  -0.010   0.054  -0.005  -0.044  -0.004  -0.005  -0.044
  0.002   0.003   0.026   0.002  -0.017  -0.049   0.001  -0.012
  0.006   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.016  -0.021  -0.001   0.031  -0.024  -0.001
 -0.017  -0.002  -0.001   0.042  -0.009  -0.001   0.039  -0.007
 -0.009   0.018  -0.012  -0.004   0.024   0.019  -0.005   0.019
  0.014   0.010  -0.010  -0.001   0.006   0.037  -0.001   0.003
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.001   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.015   0.001  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.005  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.005   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.942  15.989 -16.286  -0.040   0.067   0.049  -0.035   0.057
 15.989   3.750  -6.506   0.008  -0.016  -0.005   0.007  -0.013
-16.286  -6.506  15.806  -0.020   0.000   0.039  -0.011   0.004
 -0.040   0.008  -0.020 -73.065  -0.006  -0.015 -63.707  -0.005
  0.067  -0.016   0.000  -0.006 -73.014  -0.013  -0.005 -63.673
  0.049  -0.005   0.039  -0.015  -0.013 -73.064  -0.020  -0.012
 -0.035   0.007  -0.011 -63.707  -0.005  -0.020 -55.599  -0.004
  0.057  -0.013   0.004  -0.005 -63.673  -0.012  -0.004 -55.576
  0.044  -0.006   0.020  -0.020  -0.012 -63.703  -0.023  -0.011
 -0.033  -0.001   0.021   8.652  -0.002   0.062   5.074  -0.002
  0.050   0.003   0.025  -0.002   8.748   0.004  -0.002   5.174
  0.032  -0.007  -0.047   0.062   0.004   8.612   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.001   0.001   0.057  -0.024   0.001   0.050  -0.020
  0.029  -0.034   0.040   0.020   0.084  -0.022   0.017   0.075
 -0.016  -0.003   0.000   0.001   0.014   0.060   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.004   0.002
 -0.041   0.015   0.089  -0.021  -0.001   0.030  -0.021  -0.001
  0.006  -0.001  -0.004  -0.050   0.020  -0.001  -0.042   0.019
 -0.072   0.018   0.068  -0.018  -0.062   0.017  -0.015  -0.054
  0.004  -0.000   0.017  -0.001  -0.011  -0.050  -0.001  -0.013
  0.016  -0.005  -0.028  -0.020  -0.000  -0.019  -0.017  -0.001
  0.096   0.049  -0.026   0.034   0.002  -0.019   0.030   0.002
 -0.005  -0.001  -0.000   0.022  -0.020   0.002   0.019  -0.018
  0.107   0.035  -0.012   0.019   0.021  -0.026   0.017   0.014
  0.007   0.010  -0.003   0.002   0.027   0.020   0.002   0.025
 -0.031  -0.015   0.006   0.033  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.001   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.003   0.001   0.004  -0.005   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.000   0.007   0.016   0.004   0.008   0.023
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.005  -0.007  -0.002   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.012  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.056  -0.000   0.056  -0.239   0.055  -0.060   0.256  -0.059   0.001  -0.007   0.003   0.204  -0.007   0.128   0.056
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.058  -0.358  -0.530  -0.062   0.383   0.015   0.002  -0.009   0.099  -0.067   0.024  -0.006
  0.001  -0.239   0.001   0.058   2.218  -0.205  -0.062  -0.250   0.220   0.002   0.009  -0.006   0.005  -0.014   0.060   0.023
  0.001   0.055  -0.003  -0.358  -0.205   2.812   0.383   0.220  -0.889  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.036
  0.001  -0.060  -0.001  -0.530  -0.062   0.383   0.592   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.073  -0.027   0.006
 -0.001   0.256  -0.001  -0.062  -0.250   0.220   0.066   0.290  -0.237  -0.002  -0.008   0.007  -0.006   0.015  -0.066  -0.025
 -0.001  -0.059   0.002   0.383   0.220  -0.889  -0.408  -0.237   0.977   0.010   0.007  -0.025   0.198   0.004   0.079   0.038
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.099   0.005  -0.182  -0.108  -0.006   0.198   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.007   0.000  -0.067  -0.014  -0.004   0.073   0.015   0.004  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.024   0.060  -0.073  -0.027  -0.066   0.079   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.056  -0.000  -0.006   0.023  -0.036   0.006  -0.025   0.038  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.162   0.004   0.015   0.176  -0.004  -0.017  -0.005   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.002  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.008   0.003   0.007  -0.008  -0.000  -0.000   0.000   0.002   0.002   0.003  -0.010
 -0.000   0.010   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   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  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.015   0.010  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.004  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.116  -0.304   0.378   0.127   0.330  -0.412  -0.004  -0.009   0.012  -0.135  -0.011  -0.146   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.080  -0.055  -0.056   0.091   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.304   0.001   0.052   0.149  -0.169  -0.056  -0.158   0.184   0.002   0.005  -0.005   0.032  -0.009   0.002   0.037
  0.000   0.378  -0.001  -0.080  -0.169   0.238   0.091   0.184  -0.264  -0.002  -0.005   0.007  -0.089  -0.007  -0.093  -0.030
  0.000   0.127  -0.000  -0.055  -0.056   0.091   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.081   0.045  -0.033   0.003
 -0.000   0.330  -0.001  -0.056  -0.158   0.184   0.060   0.168  -0.199  -0.002  -0.005   0.006  -0.035   0.010  -0.002  -0.040
 -0.000  -0.412   0.001   0.091   0.184  -0.264  -0.103  -0.199   0.293   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.081  -0.035   0.097   0.003   0.001  -0.003   0.019   0.006   0.025  -0.003
 -0.000  -0.011   0.000  -0.041  -0.009  -0.007   0.045   0.010   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.146   0.001   0.030   0.002  -0.093  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.030   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.006   0.053   0.014   0.006  -0.058  -0.000  -0.000   0.002  -0.004  -0.002  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0049: real time      0.0049
    FORNL :  cpu time      0.2675: real time      0.2682
    STRESS:  cpu time      3.1336: real time      3.1410
    FORCOR:  cpu time      0.4569: real time      0.4580
    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   991.34211   991.34211   991.34211
  Ewald    3151.24080  -411.76142 -6128.63486  -401.27828   -15.05695 -1811.58072
  Hartree 25740.95193 22750.44617 17715.95756  -392.30391    -6.37316 -1747.29250
  E(xc)   -4579.90392 -4579.88640 -4578.70654    -0.05971     0.19515    -0.29125
  Local  -44266.99718-37723.93894-26976.04373   790.75414    19.82545  3560.52202
  n-local   442.04016   427.33007   416.67241     1.57522    -1.70058     2.19699
  augment  3754.98974  3756.10208  3759.86225     1.05180     0.01269    -0.82149
  Kinetic 14765.54031 14790.03640 14799.52440     0.08856     2.94215    -2.69144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79607    -0.32992    -0.02641    -0.17217    -0.15524     0.04161
  in kB      -0.55237    -0.22892    -0.01833    -0.11947    -0.10772     0.02887
  external pressure =       -0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.03
      direct lattice vectors                 reciprocal lattice vectors
    13.898786649  0.138362991  0.032808625     0.071532142  0.041809409  0.000156884
    -6.826176082 11.679351579 -0.100670154    -0.000849080  0.085130776  0.000677851
     0.034600558 -0.112268166 14.143004284    -0.000171982  0.000508974  0.070710796

  length of vectors
    13.899514057 13.528269205 14.143492196     0.082854684  0.085137709  0.070712837


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.156E+03 0.469E+03   -.267E+03 0.154E+03 -.458E+03   0.375E+01 0.178E+01 -.101E+02
   0.199E+03 -.659E+02 0.327E+03   -.198E+03 0.702E+02 -.320E+03   -.124E+01 -.434E+01 -.704E+01
   -.594E+02 -.265E+03 -.210E+03   0.624E+02 0.274E+03 0.217E+03   -.301E+01 -.927E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.508E+00 -.238E+01 -.134E+01
   0.258E+03 0.189E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.184E+01 0.242E+01 0.184E+01
   -.283E+02 -.296E+03 -.221E+03   0.262E+02 0.296E+03 0.221E+03   0.213E+01 0.245E+00 -.210E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.190E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.124E+03 -.588E+03 -.256E+03   0.941E+01 -.360E+01 -.820E+01
   -.346E+02 0.333E+03 0.287E+03   0.353E+02 -.332E+03 -.285E+03   -.648E+00 -.656E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.473E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.735E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.505E+01
   -.266E+03 0.127E+01 -.280E+03   0.266E+03 -.470E+01 0.273E+03   0.416E+00 0.342E+01 0.729E+01
   0.292E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.356E+01 -.394E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.516E+01 -.122E+01 -.681E+00
   -.496E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.151E+01 0.286E+01 0.366E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.166E+01 0.600E+01 0.100E+00
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.472E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.275E+00 0.111E+01 0.563E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.833E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.746E+02   -.359E+03 0.254E+03 -.807E+02   0.654E+00 -.664E+01 0.601E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.141E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.612E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.447E+01 0.889E+00 0.406E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.595E+00 -.578E+01 0.519E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.493E+01 0.251E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.129E+03   -.441E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.297E+00 -.186E+00 -.297E+01
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 -----------------------------------------------------------------------------------------------
   -.205E+02 -.109E+02 0.355E+02   0.568E-12 -.568E-12 0.711E-13   0.205E+02 0.108E+02 -.358E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93431      4.01212      3.24622        -0.013346     -0.047005      0.515365
     -1.32770      2.57170     12.48030        -0.047172     -0.024044     -0.020220
     12.29135      2.84773      1.43824        -0.043388     -0.047247      0.038637
      3.11596      7.69657      7.81375         0.006833      0.015614      0.006713
      4.02423      3.86529      6.26578        -0.040989      0.010512      0.036310
     -1.26835     10.38610     10.93970        -0.004174     -0.001564      0.100761
      5.21959      9.13004      1.39331         0.034344     -0.020553     -0.037096
      8.38012      1.34187      3.03118        -0.079854     -0.016321     -0.076815
      8.66632      8.88506     12.74465        -0.001196      0.025533      0.064331
     -3.75328     11.37813     12.79131         0.056525     -0.025291     -0.001967
      5.59739      8.82804     12.50426         0.011982      0.007399     -0.012346
      8.39073      9.17850      1.52566        -0.066152     -0.015132     -0.017627
      1.49918      2.70927      1.65050        -0.055884      0.016919     -0.122056
     -1.39949      5.14317      7.67601        -0.026140     -0.020508     -0.057037
      9.89021      4.12613      3.18580        -0.045606     -0.005334     -0.019397
      5.37895      1.32015      3.05118        -0.280058      0.086086     -0.005869
      1.71537      5.07578     10.98323        -0.072958      0.027929     -0.016134
      8.64503      1.15717      6.10189         0.065909      0.184580      0.252996
     -1.40172     10.49386      7.88303        -0.076433      0.044097     -0.062862
      5.33022      6.71446      3.21541         0.018718      0.005291     -0.115194
      1.75577     10.46361     10.92857        -0.011828     -0.003482      0.007777
     -2.77003      7.76570     10.82962         0.029482     -0.003793     -0.026808
      8.57518      6.48187      6.40581        -0.080476      0.034595     -0.080043
     -1.36586      5.07040     10.89756        -0.013716      0.015001      0.079423
      5.58156      1.34468      6.28266        -0.017065     -0.021182     -0.040765
      5.51175      6.57817      6.42812        -0.028574      0.009877     -0.005716
     -2.96081      7.74182      7.69483         0.001003     -0.035956      0.018899
      3.72846      3.98564      3.14807         0.118845     -0.043176     -0.154372
      3.20260      7.75147     10.97911        -0.000075      0.060500     -0.027422
     10.19096      3.92600      6.30896        -0.014480     -0.093271     -0.001567
      3.00849      0.03253      1.81239         0.097212     -0.016090     -0.010924
      1.69341      5.04937      7.73008         0.019150     -0.076454     -0.018950
      1.71817     10.31225      7.71083         0.021530      0.034549      0.036103
      1.76128      2.50027     12.60890         0.034061     -0.040253      0.030871
      8.38069      6.70511      3.19737         0.011947     -0.045166      0.028660
     11.03546      0.01127     12.41497         0.047963      0.003707      0.017033
     10.76686      0.23413      1.27976         0.012109      0.063501      0.010785
     11.96312      1.17284      1.42713        -0.073696     -0.034793      0.020043
     -1.37060      8.76541     10.77148         0.001863      0.001693     -0.020357
      0.05121      5.27279     11.43501         0.054298     -0.004983     -0.005236
     -1.92707      6.70859      7.16515        -0.026342      0.017584     -0.006442
      2.25714      6.42675      7.24223        -0.023990     -0.013584     -0.005880
      7.02743      1.54802      6.70471        -0.033682     -0.029716     -0.032235
      5.18995     10.57766     12.19307         0.017315     -0.045776     -0.012224
      6.71133      9.61874      1.60779         0.090584      0.039377      0.001826
     -5.13025     10.36948     12.83524        -0.007628     -0.038946      0.003307
      8.61385      2.94488      3.03801        -0.032887      0.131906     -0.053818
      4.89838      5.16592      6.70161        -0.014063      0.020039      0.004725
      4.57296      2.85875      2.56414         0.063772      0.094768      0.118316
      2.34210      8.88771     11.47237         0.022298     -0.023282      0.003506
      0.26513     10.07935      7.37087         0.026855     -0.010239     -0.008431
      9.19930      4.93159      6.92025         0.017238     -0.006119      0.013284
      0.23951      2.28274     12.21239        -0.007079     -0.018512     -0.034764
      2.05075      1.17796      2.19380         0.031578     -0.135295      0.042182
      6.96030      6.42229      2.63986        -0.013167     -0.065818      0.027327
     11.16135      3.57710      2.21808         0.012759      0.000105      0.009571
     -2.36892     10.94085     11.94044         0.006804     -0.014620     -0.025303
     -1.86978      3.67691     11.42528         0.021980     -0.028863      0.009024
     11.53344      4.01296      7.04491         0.028429      0.033854      0.004567
      4.64808      7.54377      7.30893         0.048940     -0.033023     -0.055982
      4.95872      0.10996      6.87764         0.013120      0.000048      0.004975
      4.66034      7.93929     11.27271         0.004951     -0.004134     -0.011347
      4.68466      8.11472      2.50390        -0.016712      0.044709      0.009402
      4.22698      0.07353      2.74151        -0.009753      0.003934     -0.012868
     -4.26609      7.60742      6.89500         0.010508     -0.007994     -0.000727
      2.27808      3.65290     11.75383         0.011196     -0.007278     -0.020414
      2.31078      3.92516      2.62259         0.096624     -0.017115      0.025248
      3.00341     11.62353     11.42885        -0.062090     -0.018944     -0.050457
      8.80180      8.11410      2.88751        -0.037853      0.018445     -0.028739
      2.34327     11.47959      6.98337        -0.036777     -0.033700     -0.022228
      2.60307      3.97135      7.08833         0.007804      0.056807     -0.023970
     -4.12549      8.19379     11.70471         0.014584      0.005559     -0.002471
      9.51085      0.75677      1.92874         0.051820     -0.033507     -0.021581
     -0.16113      2.87909      1.97464         0.033502     -0.025664      0.018145
      0.21328     10.79091     11.47529         0.017186     -0.005929      0.000459
     -2.30019      6.12230     11.39063         0.019254     -0.025970     -0.014737
      0.30040      4.89782      7.19563         0.041909      0.017379      0.000765
      2.50479      9.03506      7.18126        -0.029482      0.008042      0.002681
      4.76230      2.57397      6.86487         0.009699     -0.008415     -0.039440
      7.20176      8.50557     12.17120        -0.011883      0.014148     -0.035741
      4.25625     10.53516      1.67449        -0.064558      0.061637      0.006308
      2.49845      1.26211     12.24018        -0.022651      0.032097     -0.022964
      9.33190      5.67088      2.60233         0.055386      0.022659      0.014987
      6.89839      6.63329      6.99829         0.036286     -0.009679     -0.028817
      6.94342      1.00163      2.43816         0.118584      0.006865     -0.035559
     -2.40432      9.13367      7.45679         0.006964      0.012191      0.002924
      2.68632      6.41599     11.47605        -0.011053     -0.028360      0.028649
      4.25817      5.37324      2.88587         0.038072     -0.026781      0.001502
     11.74093      1.35309     12.14122         0.049212      0.058439     -0.006535
     -4.52465     10.40366      1.92730         0.026424      0.047337     -0.009927
      9.67051      2.50975      6.49055        -0.076827     -0.077821     -0.019129
     -1.65147      3.00512     13.96719         0.028901     -0.026539     -0.081964
     -1.44841     11.05103      9.46616         0.010495      0.027476     -0.026016
     -1.32039      4.93683      9.38845         0.006258      0.013901      0.005212
      3.05468      7.68222      9.40248        -0.018811     -0.009625      0.041019
      5.41048      1.39700      4.79391         0.017783     -0.018426      0.101362
      4.88340      8.57027     14.04813         0.010174      0.020325     -0.049188
      3.50213      0.25611      0.39009        -0.022909      0.005892      0.020672
     10.42743      4.26668      4.84349        -0.017814     -0.028097      0.024784
      5.33644      6.95666      4.99112        -0.019568     -0.005577      0.053371
     -3.25116      7.43437      9.14819         0.009468      0.000104     -0.036333
      1.82071      4.94749      9.22581        -0.002947      0.018274     -0.009850
      3.61624      3.78691      4.72060        -0.009186      0.039800      0.051855
     10.42582      0.09143     13.88465        -0.006467     -0.003824      0.058718
      8.82055      8.37363      0.08544        -0.017966      0.016528     -0.029090
      8.70442      0.70267      4.45665        -0.007523      0.019975     -0.142041
      1.99749     10.39978      9.19087        -0.022859     -0.014324     -0.050429
      1.81659      2.88623     14.07499        -0.024972     -0.032081      0.038529
      8.33451      6.52250      4.71445         0.024265      0.017587      0.010517
 -----------------------------------------------------------------------------------
    total drift:                                0.053518     -0.134892     -0.296134


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33452298 eV

  energy  without entropy=    -1005.33452298  energy(sigma->0) =    -1005.33452298
 
 d Force = 0.5814024E-05[ 0.584E-05, 0.579E-05]  d Energy = 0.1261565E-04-0.680E-05
 d Force =-0.1327659E-01[-0.133E-01,-0.133E-01]  d Ewald  =-0.1317228E-01-0.104E-03


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


    POTLOK:  cpu time      2.3481: real time      2.3560


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


 stress matrix after NEB project (eV)
     -0.79607     -0.17242      0.04161
     -0.17217     -0.32992     -0.15539
      0.04100     -0.15524     -0.02641
  FORCES: max atom, RMS     0.517676    0.094410
  FORCE total and by dimension    0.985666    0.515365
  Stress total and by dimension    0.924281    0.796067


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


    WAVPRE:  cpu time     12.5964: real time     12.6942
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46613.84 KBytes
  max/ min on nodes  :       1743.97       1027.15

    ORTHCH:  cpu time      0.1791: real time      0.1795
    POTLOK:  cpu time      2.3851: real time      2.3907
    EDDIAG:  cpu time      0.5358: real time      0.5371
     LOOP+:  cpu time     40.4810: real time     40.6517


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    TRIAL :  cpu time      1.8102: real time      1.8148
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8175: real time      1.8221

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.6294576E-05  (-0.4216686E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119229 magnetization       0.0269804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34210111
  Ewald energy   TEWEN  =     -3388.80636851
  -Hartree energ DENC   =    -66207.35888456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36069563
  PAW double counting   =     84683.00795944   -92116.58444281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57242769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452579 eV

  energy without entropy =    -1005.33452579  energy(sigma->0) =    -1005.33452579


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




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


    TRIAL :  cpu time      1.7728: real time      1.7770
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7737: real time      1.7782

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.7390918E-07  (-0.7392036E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119229 magnetization       0.0269804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34210111
  Ewald energy   TEWEN  =     -3388.80636851
  -Hartree energ DENC   =    -66207.35888456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36069563
  PAW double counting   =     84683.00795944   -92116.58444281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57242777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452586 eV

  energy without entropy =    -1005.33452586  energy(sigma->0) =    -1005.33452586


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




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


    TRIAL :  cpu time      1.7674: real time      1.7717
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7684: real time      1.7730

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.3768946E-07  (-0.3744523E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119229 magnetization       0.0269804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34210111
  Ewald energy   TEWEN  =     -3388.80636851
  -Hartree energ DENC   =    -66207.35888456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36069563
  PAW double counting   =     84683.00795944   -92116.58444281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57242780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452590 eV

  energy without entropy =    -1005.33452590  energy(sigma->0) =    -1005.33452590


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    TRIAL :  cpu time      1.5825: real time      1.5863
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5833: real time      1.5876

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.2396700E-07  (-0.2430408E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119229 magnetization       0.0269804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34210111
  Ewald energy   TEWEN  =     -3388.80636851
  -Hartree energ DENC   =    -66207.35888456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36069563
  PAW double counting   =     84683.00795944   -92116.58444281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57242783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452592 eV

  energy without entropy =    -1005.33452592  energy(sigma->0) =    -1005.33452592


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5762: real time      1.5799
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1730: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      1.7502: real time      1.7547

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.1935405E-07  (-0.1822053E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2118339 magnetization       0.0269814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34210111
  Ewald energy   TEWEN  =     -3388.80636851
  -Hartree energ DENC   =    -66207.35888456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36069563
  PAW double counting   =     84683.00795944   -92116.58444281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.57242785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452594 eV

  energy without entropy =    -1005.33452594  energy(sigma->0) =    -1005.33452594


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.7565: real time      1.7606
    TRIAL :  cpu time      1.9087: real time      1.9134
    CORREC:  cpu time      3.2409: real time      3.2487
    EDDIAG:  cpu time      0.5044: real time      0.5056
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      8.0137: real time      8.0335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1356442E-05  (-0.2325835E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119473 magnetization       0.0269846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34210111
  Ewald energy   TEWEN  =     -3388.80636851
  -Hartree energ DENC   =    -66207.25001395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35891293
  PAW double counting   =     84682.90517461   -92116.47665391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.68451847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452459 eV

  energy without entropy =    -1005.33452459  energy(sigma->0) =    -1005.33452459


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


  average scaling for gradient   0.9257


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.3630       2 -54.2683       3 -52.8172       4 -55.0008       5 -54.9897
       6 -50.7426       7 -51.9597       8 -52.7256       9 -50.2798      10-103.8835
      11-104.7602      12-103.9980      13-105.2935      14-106.1974      15-105.1275
      16-105.3975      17-106.4551      18-105.7019      19-105.1696      20-105.6429
      21-105.4848      22-104.1712      23-105.9484      24 -85.3716      25 -85.3542
      26 -86.3695      27 -84.6374      28 -85.4952      29 -85.6017      30 -84.9225
      31 -83.9425      32 -86.6279      33 -85.5302      34 -85.2193      35 -84.4860
      36 -86.1292      37 -86.3568      38-126.5035      39-122.8873      40-125.6930
      41-125.1285      42-127.4423      43-125.4745      44-125.7007      45-123.3724
      46-122.4874      47-124.7832      48-127.2623      49-125.4923      50-125.5594
      51-125.4822      52-125.2053      53-126.4024      54-124.4786      55-125.0712
      56-124.2181      57-122.6788      58-126.4218      59-125.2398      60-127.1741
      61-125.2449      62-125.3729      63-123.7251      64-124.3155      65-124.9964
      66-125.5236      67-125.2564      68-125.8460      69-124.3793      70-125.5168
      71-127.2330      72-122.5458      73-126.5209      74-124.1788      75-123.1266
      76-125.0020      77-126.3605      78-126.7785      79-126.6420      80-122.6818
      81-126.1818      82-124.8146      83-124.7623      84-126.0969      85-124.0995
      86-124.9190      87-125.8304      88-125.5150      89-126.9220      90-124.1621
      91-125.2128      92-125.6672      93-123.0273      94-125.7115      95-126.9955
      96-125.3899      97-123.6371      98-124.1022      99-125.1004     100-126.1030
     101-124.5773     102-126.5933     103-126.8256     104-127.3999     105-122.2928
     106-124.2866     107-125.6190     108-125.3950     109-125.0244
 
 
 
 E-fermi :   1.9004     XC(G=0):  -6.6192     alpha+bet : -6.0904

 Fermi energy:         1.9003721477

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9494      1.00000
      2    -140.9476      1.00000
      3    -140.2181      1.00000
      4    -138.7484      1.00000
      5    -138.6640      1.00000
      6    -137.8900      1.00000
      7    -136.6765      1.00000
      8    -136.2120      1.00000
      9    -113.6971      1.00000
     10    -107.2789      1.00000
     11    -107.0217      1.00000
     12    -106.7717      1.00000
     13    -106.5270      1.00000
     14    -106.4694      1.00000
     15    -106.3041      1.00000
     16    -106.2209      1.00000
     17    -106.1164      1.00000
     18    -105.9935      1.00000
     19    -105.9512      1.00000
     20    -105.5836      1.00000
     21    -104.9944      1.00000
     22    -104.8209      1.00000
     23    -104.7064      1.00000
     24     -95.1878      1.00000
     25     -95.1865      1.00000
     26     -95.1724      1.00000
     27     -95.1704      1.00000
     28     -95.1461      1.00000
     29     -95.1445      1.00000
     30     -94.4562      1.00000
     31     -94.4400      1.00000
     32     -94.4112      1.00000
     33     -93.0217      1.00000
     34     -92.9606      1.00000
     35     -92.9437      1.00000
     36     -92.9046      1.00000
     37     -92.8628      1.00000
     38     -92.8340      1.00000
     39     -92.1850      1.00000
     40     -92.0711      1.00000
     41     -92.0649      1.00000
     42     -90.9012      1.00000
     43     -90.8920      1.00000
     44     -90.8818      1.00000
     45     -90.4322      1.00000
     46     -90.4272      1.00000
     47     -90.4169      1.00000
     48     -69.6327      1.00000
     49     -69.6160      1.00000
     50     -69.5781      1.00000
     51     -67.0377      1.00000
     52     -67.0022      1.00000
     53     -66.9842      1.00000
     54     -66.7817      1.00000
     55     -66.7375      1.00000
     56     -66.7321      1.00000
     57     -66.5273      1.00000
     58     -66.4965      1.00000
     59     -66.4783      1.00000
     60     -66.2797      1.00000
     61     -66.2582      1.00000
     62     -66.2403      1.00000
     63     -66.2285      1.00000
     64     -66.1991      1.00000
     65     -66.1541      1.00000
     66     -66.0661      1.00000
     67     -66.0610      1.00000
     68     -65.9935      1.00000
     69     -65.9717      1.00000
     70     -65.9532      1.00000
     71     -65.9020      1.00000
     72     -65.8620      1.00000
     73     -65.8523      1.00000
     74     -65.8214      1.00000
     75     -65.7573      1.00000
     76     -65.7313      1.00000
     77     -65.6923      1.00000
     78     -65.6818      1.00000
     79     -65.6759      1.00000
     80     -65.6651      1.00000
     81     -65.3642      1.00000
     82     -65.3236      1.00000
     83     -65.2453      1.00000
     84     -64.7675      1.00000
     85     -64.7325      1.00000
     86     -64.6670      1.00000
     87     -64.5879      1.00000
     88     -64.5486      1.00000
     89     -64.5108      1.00000
     90     -64.4814      1.00000
     91     -64.4378      1.00000
     92     -64.3837      1.00000
     93     -26.1201      1.00000
     94     -26.0533      1.00000
     95     -25.6936      1.00000
     96     -25.2113      1.00000
     97     -25.0679      1.00000
     98     -24.9847      1.00000
     99     -24.9057      1.00000
    100     -24.8654      1.00000
    101     -24.7298      1.00000
    102     -24.5634      1.00000
    103     -24.2430      1.00000
    104     -24.1959      1.00000
    105     -23.8874      1.00000
    106     -23.8644      1.00000
    107     -23.7964      1.00000
    108     -23.7520      1.00000
    109     -23.6731      1.00000
    110     -23.3997      1.00000
    111     -23.3417      1.00000
    112     -23.2918      1.00000
    113     -23.2030      1.00000
    114     -23.1621      1.00000
    115     -23.1495      1.00000
    116     -23.1097      1.00000
    117     -23.0101      1.00000
    118     -22.9525      1.00000
    119     -22.8743      1.00000
    120     -22.8276      1.00000
    121     -22.8165      1.00000
    122     -22.5986      1.00000
    123     -22.5382      1.00000
    124     -22.4256      1.00000
    125     -22.3539      1.00000
    126     -22.2696      1.00000
    127     -22.2468      1.00000
    128     -22.2141      1.00000
    129     -22.1890      1.00000
    130     -22.1112      1.00000
    131     -22.0823      1.00000
    132     -22.0303      1.00000
    133     -21.9679      1.00000
    134     -21.9487      1.00000
    135     -21.9158      1.00000
    136     -21.8322      1.00000
    137     -21.7968      1.00000
    138     -21.7567      1.00000
    139     -21.7240      1.00000
    140     -21.5636      1.00000
    141     -21.5453      1.00000
    142     -21.5291      1.00000
    143     -21.4841      1.00000
    144     -21.4011      1.00000
    145     -21.2665      1.00000
    146     -21.2543      1.00000
    147     -21.0215      1.00000
    148     -20.9209      1.00000
    149     -20.8702      1.00000
    150     -20.7626      1.00000
    151     -20.6768      1.00000
    152     -20.6573      1.00000
    153     -20.4426      1.00000
    154     -20.3747      1.00000
    155     -20.3005      1.00000
    156     -19.9348      1.00000
    157     -19.8393      1.00000
    158     -19.6036      1.00000
    159     -19.2261      1.00000
    160     -19.0583      1.00000
    161     -18.9074      1.00000
    162     -18.7702      1.00000
    163     -18.6289      1.00000
    164     -18.4677      1.00000
    165     -14.6527      1.00000
    166     -14.5565      1.00000
    167     -13.7535      1.00000
    168     -13.4757      1.00000
    169     -13.3829      1.00000
    170     -12.7542      1.00000
    171     -12.5440      1.00000
    172     -12.4361      1.00000
    173     -12.3936      1.00000
    174     -12.1472      1.00000
    175     -11.7947      1.00000
    176     -11.7102      1.00000
    177     -11.5959      1.00000
    178     -11.3637      1.00000
    179     -11.3063      1.00000
    180     -11.2062      1.00000
    181     -11.1648      1.00000
    182     -11.0199      1.00000
    183     -10.7692      1.00000
    184     -10.7175      1.00000
    185     -10.5700      1.00000
    186     -10.4990      1.00000
    187     -10.3365      1.00000
    188     -10.2422      1.00000
    189     -10.1082      1.00000
    190     -10.0703      1.00000
    191      -9.9271      1.00000
    192      -9.8860      1.00000
    193      -9.8190      1.00000
    194      -9.7772      1.00000
    195      -9.7448      1.00000
    196      -9.6855      1.00000
    197      -9.6084      1.00000
    198      -9.4899      1.00000
    199      -9.3857      1.00000
    200      -9.3274      1.00000
    201      -9.2207      1.00000
    202      -9.1211      1.00000
    203      -9.0424      1.00000
    204      -8.9307      1.00000
    205      -8.9098      1.00000
    206      -8.8403      1.00000
    207      -8.8285      1.00000
    208      -8.7515      1.00000
    209      -8.7031      1.00000
    210      -8.6459      1.00000
    211      -8.5618      1.00000
    212      -8.5350      1.00000
    213      -8.4922      1.00000
    214      -8.4426      1.00000
    215      -8.3775      1.00000
    216      -8.3102      1.00000
    217      -8.2682      1.00000
    218      -8.1294      1.00000
    219      -8.0522      1.00000
    220      -8.0125      1.00000
    221      -8.0114      1.00000
    222      -7.9563      1.00000
    223      -7.8251      1.00000
    224      -7.7640      1.00000
    225      -7.6823      1.00000
    226      -7.6636      1.00000
    227      -7.6002      1.00000
    228      -7.5203      1.00000
    229      -7.4466      1.00000
    230      -7.4094      1.00000
    231      -7.3620      1.00000
    232      -7.3389      1.00000
    233      -7.3188      1.00000
    234      -7.2011      1.00000
    235      -7.1818      1.00000
    236      -7.1536      1.00000
    237      -7.0903      1.00000
    238      -7.0171      1.00000
    239      -6.9550      1.00000
    240      -6.8917      1.00000
    241      -6.8294      1.00000
    242      -6.7628      1.00000
    243      -6.7448      1.00000
    244      -6.7159      1.00000
    245      -6.6947      1.00000
    246      -6.6470      1.00000
    247      -6.6223      1.00000
    248      -6.5897      1.00000
    249      -6.5323      1.00000
    250      -6.4741      1.00000
    251      -6.4291      1.00000
    252      -6.3580      1.00000
    253      -6.3068      1.00000
    254      -6.2852      1.00000
    255      -6.2474      1.00000
    256      -6.2148      1.00000
    257      -6.1757      1.00000
    258      -6.1639      1.00000
    259      -6.1185      1.00000
    260      -6.0694      1.00000
    261      -6.0572      1.00000
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    411       6.0083      0.00000
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    415       6.2557      0.00000
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    520       9.6808      0.00000
 Fermi energy:         1.9003721477

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9493      1.00000
      2    -140.9472      1.00000
      3    -140.2181      1.00000
      4    -138.7484      1.00000
      5    -138.6638      1.00000
      6    -137.8899      1.00000
      7    -136.6765      1.00000
      8    -136.2120      1.00000
      9    -113.6699      1.00000
     10    -107.2789      1.00000
     11    -107.0217      1.00000
     12    -106.7717      1.00000
     13    -106.5270      1.00000
     14    -106.4691      1.00000
     15    -106.3041      1.00000
     16    -106.2207      1.00000
     17    -106.1164      1.00000
     18    -105.9935      1.00000
     19    -105.9511      1.00000
     20    -105.5836      1.00000
     21    -104.9944      1.00000
     22    -104.8209      1.00000
     23    -104.7064      1.00000
     24     -95.1878      1.00000
     25     -95.1862      1.00000
     26     -95.1724      1.00000
     27     -95.1701      1.00000
     28     -95.1460      1.00000
     29     -95.1445      1.00000
     30     -94.4562      1.00000
     31     -94.4400      1.00000
     32     -94.4111      1.00000
     33     -93.0217      1.00000
     34     -92.9605      1.00000
     35     -92.9435      1.00000
     36     -92.9046      1.00000
     37     -92.8621      1.00000
     38     -92.8335      1.00000
     39     -92.1850      1.00000
     40     -92.0711      1.00000
     41     -92.0649      1.00000
     42     -90.9012      1.00000
     43     -90.8920      1.00000
     44     -90.8818      1.00000
     45     -90.4322      1.00000
     46     -90.4272      1.00000
     47     -90.4169      1.00000
     48     -69.6082      1.00000
     49     -69.5943      1.00000
     50     -69.5079      1.00000
     51     -67.0377      1.00000
     52     -67.0021      1.00000
     53     -66.9842      1.00000
     54     -66.7817      1.00000
     55     -66.7375      1.00000
     56     -66.7321      1.00000
     57     -66.5273      1.00000
     58     -66.4964      1.00000
     59     -66.4783      1.00000
     60     -66.2796      1.00000
     61     -66.2582      1.00000
     62     -66.2402      1.00000
     63     -66.2285      1.00000
     64     -66.1989      1.00000
     65     -66.1526      1.00000
     66     -66.0661      1.00000
     67     -66.0610      1.00000
     68     -65.9935      1.00000
     69     -65.9717      1.00000
     70     -65.9528      1.00000
     71     -65.9019      1.00000
     72     -65.8619      1.00000
     73     -65.8523      1.00000
     74     -65.8213      1.00000
     75     -65.7573      1.00000
     76     -65.7313      1.00000
     77     -65.6922      1.00000
     78     -65.6817      1.00000
     79     -65.6758      1.00000
     80     -65.6649      1.00000
     81     -65.3642      1.00000
     82     -65.3236      1.00000
     83     -65.2453      1.00000
     84     -64.7675      1.00000
     85     -64.7325      1.00000
     86     -64.6670      1.00000
     87     -64.5879      1.00000
     88     -64.5486      1.00000
     89     -64.5108      1.00000
     90     -64.4814      1.00000
     91     -64.4378      1.00000
     92     -64.3837      1.00000
     93     -26.1184      1.00000
     94     -26.0526      1.00000
     95     -25.6889      1.00000
     96     -25.2099      1.00000
     97     -25.0673      1.00000
     98     -24.9751      1.00000
     99     -24.9054      1.00000
    100     -24.8652      1.00000
    101     -24.7160      1.00000
    102     -24.5633      1.00000
    103     -24.2390      1.00000
    104     -24.1943      1.00000
    105     -23.8819      1.00000
    106     -23.8540      1.00000
    107     -23.7959      1.00000
    108     -23.7469      1.00000
    109     -23.6705      1.00000
    110     -23.3971      1.00000
    111     -23.3407      1.00000
    112     -23.2871      1.00000
    113     -23.2020      1.00000
    114     -23.1606      1.00000
    115     -23.1492      1.00000
    116     -23.1084      1.00000
    117     -22.9958      1.00000
    118     -22.9479      1.00000
    119     -22.8741      1.00000
    120     -22.8174      1.00000
    121     -22.8050      1.00000
    122     -22.5986      1.00000
    123     -22.5381      1.00000
    124     -22.4255      1.00000
    125     -22.3535      1.00000
    126     -22.2687      1.00000
    127     -22.2449      1.00000
    128     -22.2063      1.00000
    129     -22.1583      1.00000
    130     -22.1056      1.00000
    131     -22.0747      1.00000
    132     -22.0187      1.00000
    133     -21.9636      1.00000
    134     -21.9461      1.00000
    135     -21.9006      1.00000
    136     -21.8292      1.00000
    137     -21.7917      1.00000
    138     -21.7476      1.00000
    139     -21.7235      1.00000
    140     -21.5513      1.00000
    141     -21.5245      1.00000
    142     -21.4966      1.00000
    143     -21.4730      1.00000
    144     -21.3877      1.00000
    145     -21.2618      1.00000
    146     -21.2484      1.00000
    147     -21.0200      1.00000
    148     -20.9194      1.00000
    149     -20.8683      1.00000
    150     -20.7615      1.00000
    151     -20.6735      1.00000
    152     -20.6258      1.00000
    153     -20.4373      1.00000
    154     -20.3633      1.00000
    155     -20.3005      1.00000
    156     -19.9344      1.00000
    157     -19.8391      1.00000
    158     -19.6030      1.00000
    159     -19.2261      1.00000
    160     -19.0583      1.00000
    161     -18.9074      1.00000
    162     -18.7702      1.00000
    163     -18.6288      1.00000
    164     -18.4674      1.00000
    165     -14.6500      1.00000
    166     -14.5549      1.00000
    167     -13.7500      1.00000
    168     -13.4735      1.00000
    169     -13.3812      1.00000
    170     -12.7501      1.00000
    171     -12.5421      1.00000
    172     -12.4325      1.00000
    173     -12.3892      1.00000
    174     -12.1469      1.00000
    175     -11.7921      1.00000
    176     -11.7082      1.00000
    177     -11.5945      1.00000
    178     -11.3583      1.00000
    179     -11.3033      1.00000
    180     -11.2040      1.00000
    181     -11.1625      1.00000
    182     -11.0117      1.00000
    183     -10.7660      1.00000
    184     -10.7129      1.00000
    185     -10.5669      1.00000
    186     -10.4963      1.00000
    187     -10.3346      1.00000
    188     -10.2393      1.00000
    189     -10.1025      1.00000
    190     -10.0677      1.00000
    191      -9.9211      1.00000
    192      -9.8842      1.00000
    193      -9.8152      1.00000
    194      -9.7754      1.00000
    195      -9.7429      1.00000
    196      -9.6845      1.00000
    197      -9.6075      1.00000
    198      -9.4886      1.00000
    199      -9.3814      1.00000
    200      -9.3244      1.00000
    201      -9.2155      1.00000
    202      -9.1081      1.00000
    203      -9.0419      1.00000
    204      -8.9293      1.00000
    205      -8.9063      1.00000
    206      -8.8385      1.00000
    207      -8.8226      1.00000
    208      -8.7488      1.00000
    209      -8.6974      1.00000
    210      -8.6344      1.00000
    211      -8.5573      1.00000
    212      -8.5317      1.00000
    213      -8.4763      1.00000
    214      -8.4384      1.00000
    215      -8.3739      1.00000
    216      -8.3085      1.00000
    217      -8.2658      1.00000
    218      -8.1174      1.00000
    219      -8.0512      1.00000
    220      -8.0112      1.00000
    221      -8.0104      1.00000
    222      -7.9534      1.00000
    223      -7.8198      1.00000
    224      -7.7592      1.00000
    225      -7.6728      1.00000
    226      -7.6567      1.00000
    227      -7.5965      1.00000
    228      -7.5142      1.00000
    229      -7.4416      1.00000
    230      -7.4060      1.00000
    231      -7.3543      1.00000
    232      -7.3283      1.00000
    233      -7.3148      1.00000
    234      -7.1870      1.00000
    235      -7.1782      1.00000
    236      -7.1514      1.00000
    237      -7.0855      1.00000
    238      -7.0133      1.00000
    239      -6.9512      1.00000
    240      -6.8885      1.00000
    241      -6.8211      1.00000
    242      -6.7605      1.00000
    243      -6.7430      1.00000
    244      -6.7119      1.00000
    245      -6.6895      1.00000
    246      -6.6428      1.00000
    247      -6.6157      1.00000
    248      -6.5858      1.00000
    249      -6.5315      1.00000
    250      -6.4709      1.00000
    251      -6.4204      1.00000
    252      -6.3546      1.00000
    253      -6.2981      1.00000
    254      -6.2486      1.00000
    255      -6.2435      1.00000
    256      -6.2066      1.00000
    257      -6.1721      1.00000
    258      -6.1605      1.00000
    259      -6.1089      1.00000
    260      -6.0669      1.00000
    261      -6.0510      1.00000
    262      -6.0159      1.00000
    263      -6.0031      1.00000
    264      -5.9626      1.00000
    265      -5.9537      1.00000
    266      -5.9228      1.00000
    267      -5.8711      1.00000
    268      -5.8605      1.00000
    269      -5.8291      1.00000
    270      -5.8021      1.00000
    271      -5.7580      1.00000
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    273      -5.7027      1.00000
    274      -5.6830      1.00000
    275      -5.6540      1.00000
    276      -5.6013      1.00000
    277      -5.5760      1.00000
    278      -5.5590      1.00000
    279      -5.5102      1.00000
    280      -5.5066      1.00000
    281      -5.4820      1.00000
    282      -5.4283      1.00000
    283      -5.4202      1.00000
    284      -5.3747      1.00000
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    286      -5.3056      1.00000
    287      -5.2839      1.00000
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    289      -5.2401      1.00000
    290      -5.2323      1.00000
    291      -5.2023      1.00000
    292      -5.1941      1.00000
    293      -5.1671      1.00000
    294      -5.1485      1.00000
    295      -5.1157      1.00000
    296      -5.0917      1.00000
    297      -5.0472      1.00000
    298      -5.0231      1.00000
    299      -4.9928      1.00000
    300      -4.9866      1.00000
    301      -4.9704      1.00000
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    310      -4.6802      1.00000
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    314      -4.5804      1.00000
    315      -4.5386      1.00000
    316      -4.5212      1.00000
    317      -4.4779      1.00000
    318      -4.4667      1.00000
    319      -4.4449      1.00000
    320      -4.4060      1.00000
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    322      -4.3550      1.00000
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    326      -4.2141      1.00000
    327      -4.1817      1.00000
    328      -4.1612      1.00000
    329      -4.1454      1.00000
    330      -4.1143      1.00000
    331      -4.0457      1.00000
    332      -4.0089      1.00000
    333      -3.9606      1.00000
    334      -3.9241      1.00000
    335      -3.9167      1.00000
    336      -3.8419      1.00000
    337      -3.8287      1.00000
    338      -3.8241      1.00000
    339      -3.7998      1.00000
    340      -3.7802      1.00000
    341      -3.7627      1.00000
    342      -3.7433      1.00000
    343      -3.7083      1.00000
    344      -3.6568      1.00000
    345      -3.6045      1.00000
    346      -3.5774      1.00000
    347      -3.5546      1.00000
    348      -3.5352      1.00000
    349      -3.4845      1.00000
    350      -3.3457      1.00000
    351      -3.3389      1.00000
    352      -3.3133      1.00000
    353      -3.2925      1.00000
    354      -3.2612      1.00000
    355      -3.2438      1.00000
    356      -3.2230      1.00000
    357      -3.1828      1.00000
    358      -3.1262      1.00000
    359      -3.0832      1.00000
    360      -3.0458      1.00000
    361      -2.9520      1.00000
    362      -2.9097      1.00000
    363      -2.8642      1.00000
    364      -2.8459      1.00000
    365      -2.7690      1.00000
    366      -2.7606      1.00000
    367      -2.6900      1.00000
    368      -2.6719      1.00000
    369      -2.5567      1.00000
    370      -2.5179      1.00000
    371      -2.4680      1.00000
    372      -2.3170      1.00000
    373      -2.2898      1.00000
    374      -2.1545      1.00000
    375      -1.8069      1.00000
    376      -1.6961      1.00000
    377      -1.6543      1.00000
    378      -1.4462      1.00000
    379      -1.2751      1.00000
    380      -1.1298      1.00000
    381      -0.1516      1.00000
    382      -0.1465      1.00000
    383      -0.1006      1.00000
    384      -0.0018      1.00000
    385       0.1470      1.00000
    386       2.5202      0.00000
    387       3.3971      0.00000
    388       4.0473      0.00000
    389       4.4704      0.00000
    390       4.5390      0.00000
    391       4.5884      0.00000
    392       4.7065      0.00000
    393       4.7698      0.00000
    394       5.0364      0.00000
    395       5.1123      0.00000
    396       5.1913      0.00000
    397       5.2312      0.00000
    398       5.3569      0.00000
    399       5.3925      0.00000
    400       5.4644      0.00000
    401       5.5401      0.00000
    402       5.5431      0.00000
    403       5.6349      0.00000
    404       5.6892      0.00000
    405       5.7517      0.00000
    406       5.7735      0.00000
    407       5.7987      0.00000
    408       5.8626      0.00000
    409       5.9604      0.00000
    410       5.9829      0.00000
    411       6.0345      0.00000
    412       6.0560      0.00000
    413       6.1324      0.00000
    414       6.1794      0.00000
    415       6.3017      0.00000
    416       6.3104      0.00000
    417       6.3351      0.00000
    418       6.3634      0.00000
    419       6.4002      0.00000
    420       6.4282      0.00000
    421       6.4527      0.00000
    422       6.5148      0.00000
    423       6.5872      0.00000
    424       6.6190      0.00000
    425       6.6535      0.00000
    426       6.6563      0.00000
    427       6.7763      0.00000
    428       6.8148      0.00000
    429       6.8212      0.00000
    430       6.8496      0.00000
    431       6.8794      0.00000
    432       6.9360      0.00000
    433       7.0187      0.00000
    434       7.0226      0.00000
    435       7.0639      0.00000
    436       7.1101      0.00000
    437       7.1427      0.00000
    438       7.1553      0.00000
    439       7.1861      0.00000
    440       7.2372      0.00000
    441       7.2698      0.00000
    442       7.2976      0.00000
    443       7.3065      0.00000
    444       7.3132      0.00000
    445       7.3737      0.00000
    446       7.4236      0.00000
    447       7.4251      0.00000
    448       7.4761      0.00000
    449       7.5011      0.00000
    450       7.5268      0.00000
    451       7.5370      0.00000
    452       7.5418      0.00000
    453       7.6106      0.00000
    454       7.6303      0.00000
    455       7.6509      0.00000
    456       7.6687      0.00000
    457       7.7055      0.00000
    458       7.7426      0.00000
    459       7.7472      0.00000
    460       7.7875      0.00000
    461       7.8093      0.00000
    462       7.8615      0.00000
    463       7.8949      0.00000
    464       7.9104      0.00000
    465       7.9324      0.00000
    466       7.9607      0.00000
    467       7.9864      0.00000
    468       8.0289      0.00000
    469       8.0341      0.00000
    470       8.0779      0.00000
    471       8.1156      0.00000
    472       8.1275      0.00000
    473       8.1596      0.00000
    474       8.1722      0.00000
    475       8.2066      0.00000
    476       8.2249      0.00000
    477       8.2732      0.00000
    478       8.3003      0.00000
    479       8.3217      0.00000
    480       8.3565      0.00000
    481       8.3906      0.00000
    482       8.4219      0.00000
    483       8.4513      0.00000
    484       8.4697      0.00000
    485       8.5008      0.00000
    486       8.5351      0.00000
    487       8.5573      0.00000
    488       8.5874      0.00000
    489       8.5962      0.00000
    490       8.6249      0.00000
    491       8.6755      0.00000
    492       8.7222      0.00000
    493       8.7801      0.00000
    494       8.7963      0.00000
    495       8.8233      0.00000
    496       8.8553      0.00000
    497       8.8801      0.00000
    498       8.9031      0.00000
    499       8.9603      0.00000
    500       9.0090      0.00000
    501       9.0248      0.00000
    502       9.0786      0.00000
    503       9.1272      0.00000
    504       9.1462      0.00000
    505       9.1599      0.00000
    506       9.1977      0.00000
    507       9.2224      0.00000
    508       9.2385      0.00000
    509       9.2573      0.00000
    510       9.3234      0.00000
    511       9.3829      0.00000
    512       9.3866      0.00000
    513       9.4502      0.00000
    514       9.4700      0.00000
    515       9.4804      0.00000
    516       9.5227      0.00000
    517       9.5576      0.00000
    518       9.6034      0.00000
    519       9.6401      0.00000
    520       9.6963      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
-79.966  16.001 -16.268  -0.032   0.059   0.039  -0.028   0.053
 16.001   3.731  -6.572   0.002  -0.011   0.000   0.002  -0.011
-16.268  -6.572  15.448  -0.003   0.013   0.004  -0.001  -0.002
 -0.032   0.002  -0.003 -73.043  -0.013  -0.027 -63.687  -0.010
  0.059  -0.011   0.013  -0.013 -73.082  -0.017  -0.010 -63.719
  0.039   0.000   0.004  -0.027  -0.017 -73.035  -0.025  -0.017
 -0.028   0.002  -0.001 -63.687  -0.010  -0.025 -55.584  -0.008
  0.053  -0.011  -0.002  -0.010 -63.719  -0.017  -0.008 -55.610
  0.033   0.002   0.007  -0.025  -0.017 -63.679  -0.022  -0.016
 -0.011   0.007  -0.005   8.720  -0.010   0.002   5.128  -0.010
  0.055   0.005  -0.054  -0.010   8.683   0.010  -0.010   5.101
 -0.008  -0.020   0.046   0.002   0.010   8.712   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.032   0.022  -0.001
 -0.013   0.005  -0.006   0.055  -0.026  -0.001   0.047  -0.023
 -0.029   0.008  -0.037   0.013   0.067  -0.010   0.013   0.060
 -0.021  -0.006   0.009  -0.001   0.023   0.057  -0.001   0.020
  0.006   0.003   0.005   0.018   0.001   0.018   0.013   0.001
  0.000  -0.005   0.069  -0.002   0.002  -0.002  -0.001   0.001
  0.016  -0.004  -0.007  -0.049   0.019   0.002  -0.046   0.017
  0.014  -0.010   0.054  -0.005  -0.044  -0.004  -0.005  -0.044
  0.002   0.003   0.026   0.002  -0.017  -0.049   0.001  -0.012
  0.006   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.016  -0.021  -0.001   0.031  -0.024  -0.001
 -0.017  -0.002  -0.001   0.042  -0.009  -0.001   0.039  -0.007
 -0.009   0.018  -0.012  -0.004   0.024   0.019  -0.005   0.019
  0.014   0.010  -0.010  -0.001   0.006   0.037  -0.001   0.003
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.001   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.015   0.001  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.005  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.005   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.935  15.985 -16.281  -0.040   0.067   0.049  -0.035   0.057
 15.985   3.751  -6.507   0.008  -0.016  -0.005   0.007  -0.013
-16.281  -6.507  15.810  -0.020   0.000   0.039  -0.011   0.004
 -0.040   0.008  -0.020 -73.047  -0.006  -0.015 -63.693  -0.005
  0.067  -0.016   0.000  -0.006 -72.997  -0.013  -0.005 -63.658
  0.049  -0.005   0.039  -0.015  -0.013 -73.047  -0.020  -0.012
 -0.035   0.007  -0.011 -63.693  -0.005  -0.020 -55.587  -0.004
  0.057  -0.013   0.004  -0.005 -63.658  -0.012  -0.004 -55.563
  0.044  -0.006   0.020  -0.020  -0.012 -63.688  -0.023  -0.011
 -0.033  -0.001   0.021   8.662  -0.002   0.062   5.082  -0.002
  0.050   0.003   0.025  -0.002   8.758   0.004  -0.002   5.182
  0.032  -0.007  -0.047   0.062   0.004   8.622   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.001   0.001   0.057  -0.024   0.001   0.050  -0.020
  0.029  -0.034   0.040   0.020   0.084  -0.022   0.017   0.075
 -0.015  -0.003   0.000   0.001   0.014   0.060   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.004   0.002
 -0.041   0.015   0.089  -0.021  -0.001   0.030  -0.021  -0.001
  0.006  -0.001  -0.004  -0.050   0.020  -0.001  -0.042   0.018
 -0.072   0.018   0.068  -0.018  -0.062   0.017  -0.015  -0.054
  0.004  -0.000   0.017  -0.001  -0.011  -0.050  -0.001  -0.013
  0.016  -0.005  -0.028  -0.020  -0.000  -0.019  -0.017  -0.001
  0.096   0.049  -0.026   0.034   0.002  -0.019   0.030   0.002
 -0.005  -0.001  -0.000   0.022  -0.020   0.002   0.019  -0.018
  0.107   0.035  -0.012   0.019   0.021  -0.026   0.017   0.014
  0.007   0.010  -0.003   0.002   0.027   0.020   0.002   0.025
 -0.031  -0.015   0.006   0.033  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.001   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.005   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.001   0.007   0.016   0.004   0.008   0.023
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.005  -0.007  -0.002   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.012  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.056  -0.000   0.056  -0.239   0.055  -0.060   0.256  -0.059   0.001  -0.007   0.003   0.204  -0.007   0.128   0.056
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.058  -0.358  -0.530  -0.062   0.383   0.015   0.002  -0.009   0.099  -0.067   0.024  -0.006
  0.001  -0.239   0.001   0.058   2.218  -0.205  -0.062  -0.250   0.220   0.002   0.009  -0.006   0.005  -0.014   0.060   0.023
  0.001   0.055  -0.003  -0.358  -0.205   2.811   0.383   0.220  -0.889  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.036
  0.001  -0.060  -0.001  -0.530  -0.062   0.383   0.592   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.073  -0.027   0.006
 -0.001   0.256  -0.001  -0.062  -0.250   0.220   0.066   0.290  -0.237  -0.002  -0.008   0.007  -0.006   0.015  -0.066  -0.025
 -0.001  -0.059   0.002   0.383   0.220  -0.889  -0.408  -0.237   0.977   0.010   0.007  -0.025   0.198   0.004   0.079   0.038
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.099   0.005  -0.182  -0.108  -0.006   0.198   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.007   0.000  -0.067  -0.014  -0.004   0.073   0.015   0.004  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.024   0.060  -0.073  -0.027  -0.066   0.079   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.056  -0.000  -0.006   0.023  -0.036   0.006  -0.025   0.038  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.162   0.004   0.015   0.176  -0.004  -0.017  -0.005   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.002  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.008   0.003   0.007  -0.008  -0.000  -0.000   0.000   0.002   0.002   0.003  -0.010
 -0.000   0.010   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   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  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.015   0.010  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.004  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.116  -0.304   0.378   0.127   0.330  -0.412  -0.004  -0.009   0.012  -0.135  -0.011  -0.146   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.080  -0.055  -0.056   0.091   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.304   0.001   0.052   0.149  -0.169  -0.056  -0.158   0.184   0.002   0.005  -0.005   0.032  -0.009   0.002   0.037
  0.000   0.378  -0.001  -0.080  -0.169   0.238   0.091   0.184  -0.264  -0.002  -0.005   0.007  -0.089  -0.007  -0.093  -0.030
  0.000   0.127  -0.000  -0.055  -0.056   0.091   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.081   0.045  -0.033   0.003
 -0.000   0.330  -0.001  -0.056  -0.158   0.184   0.060   0.167  -0.199  -0.002  -0.005   0.006  -0.035   0.010  -0.002  -0.040
 -0.000  -0.412   0.001   0.091   0.184  -0.264  -0.103  -0.199   0.292   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.081  -0.035   0.097   0.003   0.001  -0.003   0.019   0.006   0.025  -0.003
 -0.000  -0.011   0.000  -0.041  -0.009  -0.007   0.045   0.010   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.146   0.001   0.030   0.002  -0.093  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.030   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.006   0.053   0.014   0.006  -0.058  -0.000  -0.000   0.002  -0.004  -0.002  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2645: real time      0.2652
    STRESS:  cpu time      3.0937: real time      3.1010
    FORCOR:  cpu time      0.4341: real time      0.4352
    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   991.34210   991.34210   991.34210
  Ewald    3151.24285  -411.76058 -6128.63430  -401.27925   -15.05661 -1811.58203
  Hartree 25740.89804 22750.41152 17715.96319  -392.30280    -6.38163 -1747.29224
  E(xc)   -4579.91109 -4579.89357 -4578.71380    -0.05964     0.19515    -0.29124
  Local  -44266.94598-37723.91263-26976.06417   790.75110    19.83499  3560.52236
  n-local   441.88873   427.17414   416.51312     1.57100    -1.69981     2.19592
  augment  3754.93731  3756.05026  3759.81062     1.05282     0.01238    -0.82121
  Kinetic 14765.53307 14790.03110 14799.51635     0.08978     2.94205    -2.69169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.01498    -0.55766    -0.26688    -0.17698    -0.15349     0.03987
  in kB      -0.70427    -0.38695    -0.18518    -0.12280    -0.10650     0.02767
  external pressure =       -0.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.03
      direct lattice vectors                 reciprocal lattice vectors
    13.898786516  0.138362830  0.032808386     0.071532143  0.041809409  0.000156885
    -6.826176153 11.679351889 -0.100670005    -0.000849079  0.085130775  0.000677851
     0.034600315 -0.112268130 14.143004298    -0.000171981  0.000508974  0.070710796

  length of vectors
    13.899513922 13.528269507 14.143492210     0.082854685  0.085137707  0.070712837


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.156E+03 0.469E+03   -.267E+03 0.154E+03 -.458E+03   0.374E+01 0.177E+01 -.101E+02
   0.199E+03 -.659E+02 0.327E+03   -.198E+03 0.702E+02 -.320E+03   -.124E+01 -.434E+01 -.704E+01
   -.594E+02 -.265E+03 -.210E+03   0.624E+02 0.274E+03 0.217E+03   -.301E+01 -.927E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.508E+00 -.238E+01 -.134E+01
   0.258E+03 0.189E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.184E+01 0.242E+01 0.183E+01
   -.283E+02 -.296E+03 -.221E+03   0.262E+02 0.296E+03 0.221E+03   0.213E+01 0.245E+00 -.211E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.190E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.124E+03 -.588E+03 -.256E+03   0.941E+01 -.360E+01 -.820E+01
   -.346E+02 0.333E+03 0.287E+03   0.353E+02 -.332E+03 -.285E+03   -.648E+00 -.656E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.473E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.735E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.505E+01
   -.266E+03 0.127E+01 -.280E+03   0.266E+03 -.470E+01 0.273E+03   0.417E+00 0.342E+01 0.729E+01
   0.292E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.356E+01 -.394E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.516E+01 -.122E+01 -.681E+00
   -.496E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.151E+01 0.286E+01 0.366E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.166E+01 0.600E+01 0.100E+00
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.472E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.274E+00 0.111E+01 0.562E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.834E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.746E+02   -.359E+03 0.254E+03 -.807E+02   0.655E+00 -.664E+01 0.601E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.141E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.612E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.447E+01 0.888E+00 0.406E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.595E+00 -.578E+01 0.519E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.493E+01 0.251E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.129E+03   -.441E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.297E+00 -.186E+00 -.297E+01
   0.191E+03 -.823E+02 0.817E+02   -.192E+03 0.828E+02 -.875E+02   0.994E+00 -.596E+00 0.590E+01
   -.723E+02 0.764E+02 -.862E+02   0.741E+02 -.746E+02 0.918E+02   -.188E+01 -.183E+01 -.585E+01
   -.130E+03 0.915E+02 -.143E+03   0.130E+03 -.910E+02 0.142E+03   0.252E+00 -.535E+00 0.123E+01
   -.537E+02 0.103E+03 -.112E+03   0.540E+02 -.104E+03 0.111E+03   -.144E+00 0.997E+00 0.167E+01
   0.713E+02 0.135E+03 0.564E+02   -.751E+02 -.135E+03 -.540E+02   0.398E+01 0.566E+00 -.261E+01
   -.934E+02 -.489E+02 0.839E+02   0.902E+02 0.532E+02 -.821E+02   0.340E+01 -.447E+01 -.186E+01
   -.126E+03 -.436E+02 0.102E+03   0.131E+03 0.412E+02 -.101E+03   -.556E+01 0.247E+01 -.109E+01
   -.171E+03 -.163E+03 0.498E+02   0.173E+03 0.165E+03 -.506E+02   -.168E+01 -.243E+01 0.788E+00
   0.622E+02 -.683E+02 0.129E+03   -.617E+02 0.626E+02 -.134E+03   -.466E+00 0.598E+01 0.511E+01
   0.868E+02 0.702E+02 -.432E+02   -.849E+02 -.714E+02 0.471E+02   -.194E+01 0.129E+01 -.408E+01
   -.105E+03 0.215E+03 -.165E+03   0.138E+03 -.217E+03 0.171E+03   -.337E+02 0.116E+01 -.595E+01
   -.202E+03 0.220E+03 -.946E+02   0.218E+03 -.236E+03 0.917E+02   -.167E+02 0.169E+02 0.289E+01
   0.632E+02 -.136E+03 -.254E+03   -.446E+02 0.146E+03 0.277E+03   -.186E+02 -.103E+02 -.234E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.339E+03   -.214E+02 0.532E+01 0.227E+02
   0.223E+03 0.616E+02 0.296E+03   -.227E+03 -.494E+02 -.324E+03   0.427E+01 -.123E+02 0.276E+02
   0.273E+02 -.885E+02 -.365E+03   -.322E+01 0.101E+03 0.386E+03   -.242E+02 -.121E+02 -.213E+02
   -.106E+03 -.113E+03 0.273E+03   0.136E+03 0.951E+02 -.281E+03   -.302E+02 0.182E+02 0.793E+01
   -.900E+02 -.246E+03 -.234E+03   0.102E+03 0.263E+03 0.241E+03   -.121E+02 -.171E+02 -.633E+01
   0.180E+03 -.215E+03 0.142E+03   -.197E+03 0.232E+03 -.140E+03   0.175E+02 -.168E+02 -.199E+01
   -.156E+03 -.214E+00 0.202E+03   0.153E+03 0.127E+02 -.205E+03   0.305E+01 -.124E+02 0.333E+01
   -.162E+03 -.906E+02 -.319E+03   0.166E+03 0.778E+02 0.338E+03   -.381E+01 0.128E+02 -.190E+02
   0.115E+03 -.356E+02 0.346E+03   -.996E+02 0.193E+02 -.370E+03   -.157E+02 0.164E+02 0.243E+02
   0.807E+02 0.111E+03 -.296E+03   -.102E+03 -.955E+02 0.319E+03   0.215E+02 -.154E+02 -.235E+02
   -.257E+02 0.141E+03 0.262E+03   -.658E+00 -.153E+03 -.279E+03   0.264E+02 0.128E+02 0.173E+02
   0.480E+02 0.133E+03 -.398E+03   -.687E+02 -.125E+03 0.423E+03   0.208E+02 -.736E+01 -.250E+02
   -.193E+03 0.141E+03 0.282E+03   0.188E+03 -.155E+03 -.300E+03   0.458E+01 0.143E+02 0.179E+02
   0.118E+03 0.150E+03 -.309E+03   -.138E+03 -.140E+03 0.328E+03   0.206E+02 -.101E+02 -.196E+02
   -.641E+02 -.797E+02 0.330E+03   0.465E+02 0.696E+02 -.354E+03   0.177E+02 0.101E+02 0.247E+02
   -.803E+02 -.261E+03 -.229E+02   0.712E+02 0.272E+03 0.277E+02   0.909E+01 -.108E+02 -.475E+01
   -.690E+02 -.202E+03 -.111E+03   0.662E+02 0.208E+03 0.121E+03   0.281E+01 -.622E+01 -.976E+01
   0.365E+03 -.492E+02 0.234E+03   -.393E+03 0.356E+02 -.244E+03   0.281E+02 0.136E+02 0.975E+01
   -.145E+03 0.370E+03 -.300E+02   0.170E+03 -.387E+03 0.424E+02   -.255E+02 0.171E+02 -.124E+02
   -.365E+03 -.276E+03 -.422E+02   0.377E+03 0.301E+03 0.566E+02   -.117E+02 -.255E+02 -.144E+02
   0.361E+03 0.409E+02 0.562E+02   -.388E+03 -.640E+02 -.517E+02   0.268E+02 0.232E+02 -.451E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.249E+03 -.175E+03   -.378E+02 0.534E+01 0.523E+01
   0.463E+03 -.461E+02 -.182E+03   -.485E+03 0.448E+02 0.196E+03   0.218E+02 0.133E+01 -.134E+02
   -.952E+01 0.437E+03 -.123E+03   0.285E+02 -.455E+03 0.146E+03   -.190E+02 0.179E+02 -.235E+02
   0.806E+02 -.386E+03 0.218E+02   -.103E+03 0.402E+03 -.384E+02   0.227E+02 -.157E+02 0.166E+02
   -.369E+03 0.834E+02 0.286E+02   0.394E+03 -.704E+02 -.425E+02   -.255E+02 -.130E+02 0.139E+02
   0.244E+03 -.348E+03 -.675E+02   -.278E+03 0.363E+03 0.640E+02   0.347E+02 -.150E+02 0.355E+01
   0.473E+02 -.334E+03 0.134E+03   -.715E+02 0.347E+03 -.157E+03   0.243E+02 -.134E+02 0.235E+02
   -.330E+03 -.151E+03 -.236E+03   0.350E+03 0.183E+03 0.243E+03   -.195E+02 -.328E+02 -.686E+01
   -.372E+03 0.366E+02 -.625E+02   0.400E+03 -.177E+02 0.528E+02   -.276E+02 -.190E+02 0.965E+01
   0.327E+03 0.314E+03 -.141E+03   -.331E+03 -.346E+03 0.140E+03   0.410E+01 0.319E+02 0.125E+01
   0.524E+02 0.210E+03 0.128E+03   -.507E+02 -.216E+03 -.136E+03   -.169E+01 0.573E+01 0.797E+01
   0.241E+02 0.229E+03 0.184E+03   -.456E+02 -.223E+03 -.184E+03   0.217E+02 -.631E+01 0.147E+00
   -.955E+02 -.212E+03 -.387E+03   0.106E+03 0.220E+03 0.406E+03   -.107E+02 -.722E+01 -.199E+02
   -.745E+02 -.308E+03 -.376E+03   0.772E+02 0.322E+03 0.396E+03   -.269E+01 -.137E+02 -.203E+02
   0.175E+03 0.148E+03 -.289E+03   -.201E+03 -.131E+03 0.313E+03   0.270E+02 -.167E+02 -.240E+02
   -.841E+01 0.194E+03 0.300E+03   -.162E+02 -.203E+03 -.325E+03   0.247E+02 0.866E+01 0.245E+02
   -.309E+02 -.224E+03 0.377E+03   0.375E+02 0.223E+03 -.408E+03   -.672E+01 0.115E+01 0.308E+02
   0.373E+02 0.232E+03 -.452E+03   -.417E+02 -.230E+03 0.483E+03   0.444E+01 -.164E+01 -.316E+02
   0.546E+02 0.314E+03 0.404E+03   -.575E+02 -.328E+03 -.422E+03   0.283E+01 0.136E+02 0.176E+02
   0.268E+03 -.487E+01 -.276E+03   -.275E+03 -.193E+02 0.299E+03   0.626E+01 0.243E+02 -.231E+02
   -.132E+03 -.121E+03 0.347E+03   0.151E+03 0.975E+02 -.368E+03   -.190E+02 0.237E+02 0.209E+02
   -.306E+03 -.261E+03 0.354E+03   0.327E+03 0.252E+03 -.381E+03   -.216E+02 0.943E+01 0.273E+02
   0.469E+01 -.184E+03 -.406E+03   0.196E+02 0.188E+03 0.433E+03   -.243E+02 -.378E+01 -.269E+02
   0.108E+03 0.426E+03 0.458E+03   -.118E+03 -.439E+03 -.481E+03   0.102E+02 0.130E+02 0.225E+02
   0.220E+03 -.502E+02 0.276E+03   -.218E+03 0.749E+02 -.290E+03   -.270E+01 -.248E+02 0.142E+02
   -.177E+03 0.475E+02 -.319E+03   0.175E+03 -.699E+02 0.343E+03   0.133E+01 0.224E+02 -.242E+02
   0.359E+03 -.125E+03 0.269E+03   -.357E+03 0.151E+03 -.284E+03   -.104E+01 -.270E+02 0.142E+02
   0.178E+03 0.892E+02 0.355E+03   -.176E+03 -.779E+02 -.373E+03   -.274E+01 -.113E+02 0.185E+02
   -.169E+03 0.154E+02 -.315E+03   0.160E+03 -.395E+02 0.329E+03   0.892E+01 0.242E+02 -.142E+02
   -.274E+03 0.815E+02 -.318E+03   0.273E+03 -.106E+03 0.330E+03   0.982E+00 0.250E+02 -.120E+02
   0.183E+03 -.382E+03 0.174E+02   -.194E+03 0.403E+03 -.136E+02   0.105E+02 -.205E+02 -.386E+01
   0.158E+03 -.449E+03 0.554E+02   -.162E+03 0.471E+03 -.587E+02   0.480E+01 -.226E+02 0.331E+01
   0.756E+02 0.213E+03 -.418E+02   -.735E+02 -.221E+03 0.191E+02   -.209E+01 0.794E+01 0.227E+02
   -.127E+03 0.823E+01 -.197E+03   0.122E+03 -.105E+02 0.193E+03   0.549E+01 0.224E+01 0.406E+01
   0.163E+03 0.255E+03 -.146E+03   -.169E+03 -.253E+03 0.120E+03   0.559E+01 -.203E+01 0.258E+02
   0.340E+03 0.324E+03 0.109E+03   -.358E+03 -.338E+03 -.119E+03   0.181E+02 0.142E+02 0.105E+02
   -.321E+03 -.545E+02 -.281E+02   0.343E+03 0.662E+02 0.565E+01   -.220E+02 -.117E+02 0.225E+02
   -.405E+03 -.734E+02 -.102E+03   0.421E+03 0.856E+02 0.795E+02   -.157E+02 -.122E+02 0.226E+02
   0.114E+03 -.350E+03 -.117E+03   -.120E+03 0.367E+03 0.905E+02   0.575E+01 -.167E+02 0.267E+02
   0.310E+03 0.687E+02 0.495E+02   -.326E+03 -.818E+02 -.241E+02   0.164E+02 0.131E+02 -.255E+02
   -.879E+02 0.232E+03 0.335E+02   0.936E+02 -.238E+03 -.788E+01   -.573E+01 0.599E+01 -.257E+02
   0.384E+03 0.514E+02 0.112E+03   -.398E+03 -.592E+02 -.107E+03   0.147E+02 0.792E+01 -.518E+01
   0.308E+03 -.140E+02 0.621E+02   -.340E+03 0.154E+02 -.658E+02   0.321E+02 -.145E+01 0.372E+01
   -.262E+03 0.457E+03 -.713E+02   0.273E+03 -.481E+03 0.799E+02   -.105E+02 0.244E+02 -.866E+01
   -.217E+03 0.500E+03 -.104E+03   0.225E+03 -.521E+03 0.112E+03   -.811E+01 0.215E+02 -.813E+01
   -.181E+03 -.197E+03 0.837E+02   0.193E+03 0.200E+03 -.593E+02   -.125E+02 -.307E+01 -.245E+02
   -.172E+03 -.268E+03 0.822E+02   0.178E+03 0.285E+03 -.591E+02   -.613E+01 -.167E+02 -.232E+02
   -.109E+03 -.257E+03 -.257E+02   0.103E+03 0.253E+03 0.458E+02   0.528E+01 0.478E+01 -.202E+02
 -----------------------------------------------------------------------------------------------
   -.204E+02 -.109E+02 0.355E+02   0.995E-13 -.512E-12 0.895E-12   0.205E+02 0.108E+02 -.358E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93431      4.01212      3.24623        -0.005112     -0.042795      0.513551
     -1.32770      2.57170     12.48030        -0.047356     -0.024057     -0.019836
     12.29135      2.84773      1.43824        -0.044610     -0.046239      0.038037
      3.11596      7.69657      7.81375         0.007037      0.017599      0.007371
      4.02423      3.86529      6.26578        -0.044126      0.009949      0.037498
     -1.26835     10.38610     10.93970        -0.004914     -0.002507      0.100599
      5.21959      9.13004      1.39331         0.035065     -0.021331     -0.037833
      8.38012      1.34187      3.03118        -0.075692     -0.019663     -0.078308
      8.66632      8.88506     12.74465        -0.000357      0.025443      0.065220
     -3.75328     11.37813     12.79131         0.055252     -0.025283     -0.003034
      5.59738      8.82804     12.50426         0.011870      0.007725     -0.012195
      8.39073      9.17850      1.52566        -0.064916     -0.013819     -0.017943
      1.49918      2.70927      1.65050        -0.055092      0.016076     -0.121815
     -1.39950      5.14317      7.67601        -0.025105     -0.020227     -0.056913
      9.89020      4.12613      3.18580        -0.042932     -0.005622     -0.020593
      5.37895      1.32015      3.05118        -0.282282      0.081948     -0.006651
      1.71537      5.07578     10.98323        -0.073360      0.028300     -0.015514
      8.64503      1.15717      6.10189         0.066056      0.181145      0.252236
     -1.40172     10.49386      7.88303        -0.076406      0.043779     -0.062872
      5.33022      6.71446      3.21541         0.017603      0.009787     -0.115068
      1.75577     10.46361     10.92857        -0.011696     -0.004155      0.007689
     -2.77003      7.76570     10.82962         0.030567     -0.003417     -0.025562
      8.57518      6.48187      6.40581        -0.078933      0.034965     -0.079932
     -1.36586      5.07040     10.89756        -0.013585      0.015265      0.079606
      5.58156      1.34468      6.28266        -0.018236     -0.023573     -0.039850
      5.51175      6.57817      6.42812        -0.029154      0.012170     -0.005391
     -2.96081      7.74182      7.69483         0.001472     -0.035835      0.018824
      3.72846      3.98564      3.14807         0.115879     -0.043208     -0.155403
      3.20260      7.75147     10.97911        -0.000753      0.060657     -0.027207
     10.19096      3.92600      6.30896        -0.012949     -0.093246     -0.001080
      3.00849      0.03253      1.81239         0.096858     -0.016117     -0.011096
      1.69341      5.04937      7.73008         0.017959     -0.076662     -0.018824
      1.71817     10.31225      7.71083         0.021792      0.034006      0.036225
      1.76128      2.50027     12.60890         0.033843     -0.040175      0.031277
      8.38069      6.70511      3.19736         0.012434     -0.043297      0.027839
     11.03545      0.01127     12.41497         0.048402      0.003126      0.017600
     10.76686      0.23413      1.27976         0.011449      0.063316      0.010019
     11.96312      1.17284      1.42713        -0.078391     -0.039466      0.019478
     -1.37060      8.76541     10.77148         0.002120      0.001309     -0.020289
      0.05120      5.27279     11.43501         0.054549     -0.004618     -0.004672
     -1.92707      6.70859      7.16515        -0.025233      0.017214     -0.006524
      2.25714      6.42675      7.24223        -0.025597     -0.012854     -0.005441
      7.02743      1.54802      6.70471        -0.034442     -0.032877     -0.030259
      5.18995     10.57766     12.19307         0.020534     -0.049702     -0.011891
      6.71133      9.61874      1.60779         0.091188      0.039671      0.001634
     -5.13025     10.36948     12.83524        -0.007660     -0.038978      0.004048
      8.61385      2.94488      3.03801        -0.028759      0.129275     -0.056094
      4.89838      5.16592      6.70161        -0.015174      0.023722      0.007489
      4.57296      2.85876      2.56414         0.060999      0.094161      0.117288
      2.34210      8.88771     11.47237         0.021916     -0.024059      0.003589
      0.26513     10.07935      7.37087         0.027802     -0.010916     -0.007989
      9.19930      4.93159      6.92025         0.018352     -0.005106      0.016120
      0.23951      2.28274     12.21239        -0.007868     -0.018310     -0.034511
      2.05075      1.17796      2.19380         0.031771     -0.135449      0.041919
      6.96030      6.42229      2.63986        -0.012832     -0.062190      0.026743
     11.16135      3.57710      2.21808         0.013878      0.000567      0.009409
     -2.36892     10.94085     11.94044         0.006608     -0.015153     -0.025010
     -1.86978      3.67691     11.42528         0.022477     -0.029822      0.009929
     11.53344      4.01296      7.04491         0.031822      0.034239      0.005954
      4.64808      7.54377      7.30893         0.047227     -0.030410     -0.054784
      4.95872      0.10996      6.87764         0.012305     -0.000594      0.004982
      4.66034      7.93929     11.27271         0.004298     -0.003969     -0.011096
      4.68466      8.11472      2.50390        -0.015959      0.045487      0.008917
      4.22698      0.07353      2.74151        -0.011550      0.002896     -0.013989
     -4.26609      7.60742      6.89500         0.011193     -0.007382     -0.000507
      2.27808      3.65290     11.75383         0.010642     -0.007046     -0.019965
      2.31078      3.92516      2.62259         0.095093     -0.019303      0.023658
      3.00341     11.62353     11.42885        -0.065335     -0.019654     -0.052649
      8.80180      8.11410      2.88751        -0.038426      0.019806     -0.029216
      2.34327     11.47959      6.98337        -0.036981     -0.036601     -0.021180
      2.60307      3.97135      7.08833         0.002260      0.057661     -0.021786
     -4.12549      8.19380     11.70471         0.015040      0.005670     -0.001845
      9.51085      0.75677      1.92874         0.056621     -0.036477     -0.024220
     -0.16113      2.87909      1.97464         0.033953     -0.025663      0.017932
      0.21328     10.79091     11.47529         0.017308     -0.006672      0.000556
     -2.30019      6.12230     11.39063         0.019192     -0.024894     -0.013860
      0.30040      4.89782      7.19563         0.041544      0.017146      0.000820
      2.50479      9.03506      7.18126        -0.030178      0.008681      0.002986
      4.76230      2.57397      6.86487         0.008714     -0.013178     -0.036294
      7.20176      8.50557     12.17120        -0.012304      0.014898     -0.035453
      4.25625     10.53516      1.67449        -0.066525      0.067751      0.004022
      2.49845      1.26211     12.24018        -0.022500      0.031169     -0.022785
      9.33190      5.67089      2.60233         0.059382      0.025350      0.014446
      6.89839      6.63329      6.99829         0.036111     -0.007308     -0.027700
      6.94342      1.00163      2.43816         0.118721      0.004759     -0.036399
     -2.40433      9.13367      7.45680         0.006927      0.011780      0.002969
      2.68632      6.41599     11.47605        -0.011636     -0.027671      0.029052
      4.25817      5.37324      2.88587         0.036746     -0.023937     -0.000643
     11.74093      1.35309     12.14122         0.051491      0.061858     -0.006638
     -4.52465     10.40366      1.92730         0.026455      0.046940     -0.010448
      9.67051      2.50975      6.49055        -0.075229     -0.079470     -0.017341
     -1.65147      3.00512     13.96719         0.029427     -0.026710     -0.081805
     -1.44841     11.05103      9.46616         0.010587      0.026838     -0.025817
     -1.32039      4.93683      9.38845         0.007058      0.014203      0.003694
      3.05468      7.68222      9.40248        -0.019697     -0.009347      0.041304
      5.41048      1.39700      4.79391         0.015425     -0.022749      0.100257
      4.88340      8.57027     14.04813         0.010600      0.020871     -0.049545
      3.50213      0.25611      0.39009        -0.023358      0.005753      0.021855
     10.42743      4.26668      4.84349        -0.014900     -0.027474      0.022196
      5.33644      6.95666      4.99112        -0.021214     -0.001889      0.049850
     -3.25116      7.43437      9.14819         0.009959      0.000263     -0.036046
      1.82071      4.94749      9.22581        -0.004092      0.018457     -0.010439
      3.61624      3.78691      4.72060        -0.014221      0.039960      0.046597
     10.42582      0.09143     13.88465        -0.006585     -0.003803      0.069111
      8.82055      8.37363      0.08544        -0.018117      0.016415     -0.028558
      8.70442      0.70267      4.45665        -0.006548      0.018930     -0.143013
      1.99749     10.39978      9.19087        -0.023123     -0.015119     -0.050739
      1.81659      2.88623     14.07499        -0.025310     -0.031837      0.039841
      8.33451      6.52250      4.71445         0.025479      0.020925      0.008124
 -----------------------------------------------------------------------------------
    total drift:                                0.064754     -0.127305     -0.301920


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33452459 eV

  energy  without entropy=    -1005.33452459  energy(sigma->0) =    -1005.33452459
 
 d Force = 0.1531417E-05[ 0.153E-05, 0.154E-05]  d Energy = 0.1601991E-05-0.706E-07
 d Force =-0.3489917E-02[-0.349E-02,-0.349E-02]  d Ewald  =-0.3462497E-02-0.274E-04


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


    POTLOK:  cpu time      2.3340: real time      2.3395


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


 stress matrix after NEB project (eV)
     -1.01498     -0.17722      0.03987
     -0.17698     -0.55766     -0.15364
      0.03927     -0.15349     -0.26688
  FORCES: max atom, RMS     0.515356    0.094393
  FORCE total and by dimension    0.985493    0.513551
  Stress total and by dimension    1.235078    1.014975


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


    WAVPRE:  cpu time      0.0197: real time      0.0200
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46613.84 KBytes
  max/ min on nodes  :       1743.97       1027.15

    ORTHCH:  cpu time      0.1676: real time      0.1680
    POTLOK:  cpu time      2.2942: real time      2.2996
    EDDIAG:  cpu time      0.5326: real time      0.5339
     LOOP+:  cpu time     27.7038: real time     27.7750


--------------------------------------- Ionic step       13  -------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    TRIAL :  cpu time      1.8749: real time      1.8794
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8824: real time      1.8869

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.5449401E-06  (-0.4757875E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119473 magnetization       0.0269846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209819
  Ewald energy   TEWEN  =     -3388.80546905
  -Hartree energ DENC   =    -66207.27359213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35974311
  PAW double counting   =     84682.93149841   -92116.51416724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.65147939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452649 eV

  energy without entropy =    -1005.33452649  energy(sigma->0) =    -1005.33452649


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




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


    TRIAL :  cpu time      1.7128: real time      1.7168
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.7141: real time      1.7183

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.8798088E-07  (-0.8792132E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119473 magnetization       0.0269846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209819
  Ewald energy   TEWEN  =     -3388.80546905
  -Hartree energ DENC   =    -66207.27359213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35974311
  PAW double counting   =     84682.93149841   -92116.51416724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.65147948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452658 eV

  energy without entropy =    -1005.33452658  energy(sigma->0) =    -1005.33452658


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




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


    TRIAL :  cpu time      1.7264: real time      1.7305
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7277: real time      1.7320

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.4291360E-07  (-0.4375493E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119473 magnetization       0.0269846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209819
  Ewald energy   TEWEN  =     -3388.80546905
  -Hartree energ DENC   =    -66207.27359213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35974311
  PAW double counting   =     84682.93149841   -92116.51416724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.65147952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452662 eV

  energy without entropy =    -1005.33452662  energy(sigma->0) =    -1005.33452662


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    TRIAL :  cpu time      1.6538: real time      1.6577
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6548: real time      1.6591

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3394962E-07  (-0.3195988E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119473 magnetization       0.0269846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209819
  Ewald energy   TEWEN  =     -3388.80546905
  -Hartree energ DENC   =    -66207.27359213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35974311
  PAW double counting   =     84682.93149841   -92116.51416724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.65147955
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452665 eV

  energy without entropy =    -1005.33452665  energy(sigma->0) =    -1005.33452665


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6034: real time      1.6072
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      1.7468: real time      1.7513

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.2418528E-07  (-0.2544867E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2121920 magnetization       0.0269684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209819
  Ewald energy   TEWEN  =     -3388.80546905
  -Hartree energ DENC   =    -66207.27359213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35974311
  PAW double counting   =     84682.93149841   -92116.51416724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.65147958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452668 eV

  energy without entropy =    -1005.33452668  energy(sigma->0) =    -1005.33452668


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.7663: real time      1.7704
    TRIAL :  cpu time      1.8576: real time      1.8623
    CORREC:  cpu time      3.2362: real time      3.2440
    EDDIAG:  cpu time      0.5606: real time      0.5702
    CHARGE:  cpu time      0.1741: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      8.0593: real time      8.0875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1149019E-06  (-0.8977860E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119471 magnetization       0.0269629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209819
  Ewald energy   TEWEN  =     -3388.80546905
  -Hartree energ DENC   =    -66207.43378617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36263177
  PAW double counting   =     84683.09996663   -92116.69923245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.47757732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452679 eV

  energy without entropy =    -1005.33452679  energy(sigma->0) =    -1005.33452679


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


  average scaling for gradient   0.9225


 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 -86.3959       2 -54.2685       3 -52.8172       4 -55.0009       5 -54.9886
       6 -50.7427       7 -51.9597       8 -52.7250       9 -50.2798      10-103.8836
      11-104.7604      12-103.9983      13-105.2937      14-106.1977      15-105.1273
      16-105.3969      17-106.4552      18-105.7015      19-105.1698      20-105.6429
      21-105.4849      22-104.1714      23-105.9480      24 -85.3716      25 -85.3539
      26 -86.3690      27 -84.6375      28 -85.4949      29 -85.6018      30 -84.9220
      31 -83.9428      32 -86.6281      33 -85.5306      34 -85.2192      35 -84.4859
      36 -86.1285      37 -86.3582      38-126.5036      39-122.8876      40-125.6929
      41-125.1290      42-127.4424      43-125.4738      44-125.7014      45-123.3723
      46-122.4874      47-124.7820      48-127.2607      49-125.4921      50-125.5598
      51-125.4822      52-125.2047      53-126.4024      54-124.4790      55-125.0714
      56-124.2184      57-122.6790      58-126.4218      59-125.2402      60-127.1749
      61-125.2454      62-125.3728      63-123.7250      64-124.3153      65-124.9962
      66-125.5234      67-125.2573      68-125.8457      69-124.3800      70-125.5168
      71-127.2326      72-122.5461      73-126.5213      74-124.1783      75-123.1259
      76-125.0023      77-126.3613      78-126.7789      79-126.6413      80-122.6813
      81-126.1817      82-124.8146      83-124.7626      84-126.0965      85-124.0984
      86-124.9191      87-125.8305      88-125.5155      89-126.9217      90-124.1624
      91-125.2125      92-125.6675      93-123.0272      94-125.7118      95-126.9957
      96-125.3898      97-123.6370      98-124.1024      99-125.1006     100-126.1041
     101-124.5772     102-126.5934     103-126.8251     104-127.4007     105-122.2933
     106-124.2860     107-125.6194     108-125.3953     109-125.0239
 
 
 
 E-fermi :   1.9004     XC(G=0):  -6.6193     alpha+bet : -6.0904

 Fermi energy:         1.9004104083

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9495      1.00000
      2    -140.9464      1.00000
      3    -140.2182      1.00000
      4    -138.7485      1.00000
      5    -138.6635      1.00000
      6    -137.8900      1.00000
      7    -136.6765      1.00000
      8    -136.2121      1.00000
      9    -113.7336      1.00000
     10    -107.2790      1.00000
     11    -107.0220      1.00000
     12    -106.7713      1.00000
     13    -106.5266      1.00000
     14    -106.4694      1.00000
     15    -106.3042      1.00000
     16    -106.2203      1.00000
     17    -106.1167      1.00000
     18    -105.9937      1.00000
     19    -105.9510      1.00000
     20    -105.5838      1.00000
     21    -104.9945      1.00000
     22    -104.8212      1.00000
     23    -104.7065      1.00000
     24     -95.1880      1.00000
     25     -95.1853      1.00000
     26     -95.1726      1.00000
     27     -95.1692      1.00000
     28     -95.1449      1.00000
     29     -95.1447      1.00000
     30     -94.4563      1.00000
     31     -94.4402      1.00000
     32     -94.4113      1.00000
     33     -93.0218      1.00000
     34     -92.9607      1.00000
     35     -92.9432      1.00000
     36     -92.9047      1.00000
     37     -92.8622      1.00000
     38     -92.8334      1.00000
     39     -92.1851      1.00000
     40     -92.0712      1.00000
     41     -92.0650      1.00000
     42     -90.9012      1.00000
     43     -90.8920      1.00000
     44     -90.8818      1.00000
     45     -90.4323      1.00000
     46     -90.4273      1.00000
     47     -90.4170      1.00000
     48     -69.6674      1.00000
     49     -69.6506      1.00000
     50     -69.6129      1.00000
     51     -67.0378      1.00000
     52     -67.0022      1.00000
     53     -66.9843      1.00000
     54     -66.7821      1.00000
     55     -66.7379      1.00000
     56     -66.7325      1.00000
     57     -66.5270      1.00000
     58     -66.4961      1.00000
     59     -66.4779      1.00000
     60     -66.2793      1.00000
     61     -66.2578      1.00000
     62     -66.2403      1.00000
     63     -66.2281      1.00000
     64     -66.1991      1.00000
     65     -66.1541      1.00000
     66     -66.0662      1.00000
     67     -66.0611      1.00000
     68     -65.9929      1.00000
     69     -65.9718      1.00000
     70     -65.9527      1.00000
     71     -65.9015      1.00000
     72     -65.8623      1.00000
     73     -65.8526      1.00000
     74     -65.8217      1.00000
     75     -65.7574      1.00000
     76     -65.7315      1.00000
     77     -65.6921      1.00000
     78     -65.6816      1.00000
     79     -65.6760      1.00000
     80     -65.6649      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7676      1.00000
     85     -64.7326      1.00000
     86     -64.6672      1.00000
     87     -64.5882      1.00000
     88     -64.5489      1.00000
     89     -64.5111      1.00000
     90     -64.4815      1.00000
     91     -64.4378      1.00000
     92     -64.3838      1.00000
     93     -26.1201      1.00000
     94     -26.0537      1.00000
     95     -25.6934      1.00000
     96     -25.2114      1.00000
     97     -25.0680      1.00000
     98     -24.9845      1.00000
     99     -24.9059      1.00000
    100     -24.8655      1.00000
    101     -24.7296      1.00000
    102     -24.5634      1.00000
    103     -24.2428      1.00000
    104     -24.1957      1.00000
    105     -23.8874      1.00000
    106     -23.8644      1.00000
    107     -23.7966      1.00000
    108     -23.7518      1.00000
    109     -23.6732      1.00000
    110     -23.4000      1.00000
    111     -23.3419      1.00000
    112     -23.2917      1.00000
    113     -23.2031      1.00000
    114     -23.1623      1.00000
    115     -23.1499      1.00000
    116     -23.1099      1.00000
    117     -23.0098      1.00000
    118     -22.9527      1.00000
    119     -22.8742      1.00000
    120     -22.8275      1.00000
    121     -22.8163      1.00000
    122     -22.5987      1.00000
    123     -22.5383      1.00000
    124     -22.4257      1.00000
    125     -22.3541      1.00000
    126     -22.2697      1.00000
    127     -22.2468      1.00000
    128     -22.2141      1.00000
    129     -22.1890      1.00000
    130     -22.1113      1.00000
    131     -22.0824      1.00000
    132     -22.0302      1.00000
    133     -21.9679      1.00000
    134     -21.9488      1.00000
    135     -21.9160      1.00000
    136     -21.8321      1.00000
    137     -21.7966      1.00000
    138     -21.7565      1.00000
    139     -21.7240      1.00000
    140     -21.5635      1.00000
    141     -21.5452      1.00000
    142     -21.5289      1.00000
    143     -21.4841      1.00000
    144     -21.4009      1.00000
    145     -21.2667      1.00000
    146     -21.2544      1.00000
    147     -21.0216      1.00000
    148     -20.9210      1.00000
    149     -20.8704      1.00000
    150     -20.7627      1.00000
    151     -20.6767      1.00000
    152     -20.6568      1.00000
    153     -20.4425      1.00000
    154     -20.3740      1.00000
    155     -20.3005      1.00000
    156     -19.9348      1.00000
    157     -19.8394      1.00000
    158     -19.6037      1.00000
    159     -19.2259      1.00000
    160     -19.0584      1.00000
    161     -18.9075      1.00000
    162     -18.7701      1.00000
    163     -18.6290      1.00000
    164     -18.4679      1.00000
    165     -14.6525      1.00000
    166     -14.5567      1.00000
    167     -13.7533      1.00000
    168     -13.4756      1.00000
    169     -13.3829      1.00000
    170     -12.7542      1.00000
    171     -12.5440      1.00000
    172     -12.4361      1.00000
    173     -12.3934      1.00000
    174     -12.1473      1.00000
    175     -11.7947      1.00000
    176     -11.7102      1.00000
    177     -11.5959      1.00000
    178     -11.3640      1.00000
    179     -11.3062      1.00000
    180     -11.2061      1.00000
    181     -11.1647      1.00000
    182     -11.0199      1.00000
    183     -10.7693      1.00000
    184     -10.7175      1.00000
    185     -10.5702      1.00000
    186     -10.4991      1.00000
    187     -10.3366      1.00000
    188     -10.2423      1.00000
    189     -10.1081      1.00000
    190     -10.0703      1.00000
    191      -9.9271      1.00000
    192      -9.8860      1.00000
    193      -9.8190      1.00000
    194      -9.7773      1.00000
    195      -9.7446      1.00000
    196      -9.6855      1.00000
    197      -9.6085      1.00000
    198      -9.4900      1.00000
    199      -9.3856      1.00000
    200      -9.3274      1.00000
    201      -9.2205      1.00000
    202      -9.1210      1.00000
    203      -9.0425      1.00000
    204      -8.9308      1.00000
    205      -8.9098      1.00000
    206      -8.8403      1.00000
    207      -8.8284      1.00000
    208      -8.7515      1.00000
    209      -8.7033      1.00000
    210      -8.6459      1.00000
    211      -8.5618      1.00000
    212      -8.5349      1.00000
    213      -8.4921      1.00000
    214      -8.4426      1.00000
    215      -8.3776      1.00000
    216      -8.3102      1.00000
    217      -8.2681      1.00000
    218      -8.1294      1.00000
    219      -8.0522      1.00000
    220      -8.0126      1.00000
    221      -8.0115      1.00000
    222      -7.9563      1.00000
    223      -7.8251      1.00000
    224      -7.7641      1.00000
    225      -7.6820      1.00000
    226      -7.6637      1.00000
    227      -7.6002      1.00000
    228      -7.5203      1.00000
    229      -7.4466      1.00000
    230      -7.4094      1.00000
    231      -7.3618      1.00000
    232      -7.3388      1.00000
    233      -7.3188      1.00000
    234      -7.2012      1.00000
    235      -7.1819      1.00000
    236      -7.1537      1.00000
    237      -7.0902      1.00000
    238      -7.0171      1.00000
    239      -6.9552      1.00000
    240      -6.8917      1.00000
    241      -6.8293      1.00000
    242      -6.7628      1.00000
    243      -6.7448      1.00000
    244      -6.7157      1.00000
    245      -6.6948      1.00000
    246      -6.6470      1.00000
    247      -6.6222      1.00000
    248      -6.5897      1.00000
    249      -6.5322      1.00000
    250      -6.4739      1.00000
    251      -6.4291      1.00000
    252      -6.3581      1.00000
    253      -6.3068      1.00000
    254      -6.2851      1.00000
    255      -6.2473      1.00000
    256      -6.2147      1.00000
    257      -6.1757      1.00000
    258      -6.1640      1.00000
    259      -6.1184      1.00000
    260      -6.0695      1.00000
    261      -6.0571      1.00000
    262      -6.0208      1.00000
    263      -6.0122      1.00000
    264      -5.9684      1.00000
    265      -5.9611      1.00000
    266      -5.9432      1.00000
    267      -5.8908      1.00000
    268      -5.8666      1.00000
    269      -5.8360      1.00000
    270      -5.8078      1.00000
    271      -5.7766      1.00000
    272      -5.7306      1.00000
    273      -5.7090      1.00000
    274      -5.6868      1.00000
    275      -5.6621      1.00000
    276      -5.6036      1.00000
    277      -5.5794      1.00000
    278      -5.5618      1.00000
    279      -5.5501      1.00000
    280      -5.5122      1.00000
    281      -5.4938      1.00000
    282      -5.4349      1.00000
    283      -5.4242      1.00000
    284      -5.3827      1.00000
    285      -5.3604      1.00000
    286      -5.3164      1.00000
    287      -5.3020      1.00000
    288      -5.2721      1.00000
    289      -5.2546      1.00000
    290      -5.2354      1.00000
    291      -5.2114      1.00000
    292      -5.2043      1.00000
    293      -5.1724      1.00000
    294      -5.1513      1.00000
    295      -5.1210      1.00000
    296      -5.0969      1.00000
    297      -5.0576      1.00000
    298      -5.0259      1.00000
    299      -4.9955      1.00000
    300      -4.9896      1.00000
    301      -4.9743      1.00000
    302      -4.9522      1.00000
    303      -4.9246      1.00000
    304      -4.8891      1.00000
    305      -4.8799      1.00000
    306      -4.8447      1.00000
    307      -4.8209      1.00000
    308      -4.7631      1.00000
    309      -4.7088      1.00000
    310      -4.6908      1.00000
    311      -4.6639      1.00000
    312      -4.6125      1.00000
    313      -4.6085      1.00000
    314      -4.5842      1.00000
    315      -4.5419      1.00000
    316      -4.5241      1.00000
    317      -4.4860      1.00000
    318      -4.4724      1.00000
    319      -4.4531      1.00000
    320      -4.4075      1.00000
    321      -4.3815      1.00000
    322      -4.3574      1.00000
    323      -4.3007      1.00000
    324      -4.2884      1.00000
    325      -4.2354      1.00000
    326      -4.2153      1.00000
    327      -4.1847      1.00000
    328      -4.1659      1.00000
    329      -4.1508      1.00000
    330      -4.1165      1.00000
    331      -4.0581      1.00000
    332      -4.0208      1.00000
    333      -3.9661      1.00000
    334      -3.9432      1.00000
    335      -3.9295      1.00000
    336      -3.8479      1.00000
    337      -3.8376      1.00000
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    339      -3.8014      1.00000
    340      -3.7867      1.00000
    341      -3.7673      1.00000
    342      -3.7461      1.00000
    343      -3.7358      1.00000
    344      -3.6684      1.00000
    345      -3.6076      1.00000
    346      -3.5824      1.00000
    347      -3.5563      1.00000
    348      -3.5431      1.00000
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    360      -3.0514      1.00000
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    363      -2.8650      1.00000
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    365      -2.7704      1.00000
    366      -2.7612      1.00000
    367      -2.6904      1.00000
    368      -2.6727      1.00000
    369      -2.5579      1.00000
    370      -2.5193      1.00000
    371      -2.4691      1.00000
    372      -2.3173      1.00000
    373      -2.2912      1.00000
    374      -2.1555      1.00000
    375      -1.8070      1.00000
    376      -1.6961      1.00000
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    378      -1.4463      1.00000
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    380      -1.1302      1.00000
    381      -0.3199      1.00000
    382      -0.3093      1.00000
    383      -0.2473      1.00000
    384      -0.2326      1.00000
    385      -0.1227      1.00000
    386       1.3957      1.00000
    387       3.3108      0.00000
    388       4.0007      0.00000
    389       4.3924      0.00000
    390       4.4975      0.00000
    391       4.5387      0.00000
    392       4.5775      0.00000
    393       4.6827      0.00000
    394       4.9849      0.00000
    395       5.0545      0.00000
    396       5.1495      0.00000
    397       5.2180      0.00000
    398       5.3247      0.00000
    399       5.3730      0.00000
    400       5.4246      0.00000
    401       5.4892      0.00000
    402       5.5276      0.00000
    403       5.6138      0.00000
    404       5.6763      0.00000
    405       5.7366      0.00000
    406       5.7521      0.00000
    407       5.7871      0.00000
    408       5.8331      0.00000
    409       5.9068      0.00000
    410       5.9502      0.00000
    411       6.0082      0.00000
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    413       6.1114      0.00000
    414       6.1556      0.00000
    415       6.2554      0.00000
    416       6.2830      0.00000
    417       6.2937      0.00000
    418       6.3466      0.00000
    419       6.3549      0.00000
    420       6.3911      0.00000
    421       6.4417      0.00000
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    423       6.5710      0.00000
    424       6.5837      0.00000
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    426       6.6266      0.00000
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    450       7.5162      0.00000
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    520       9.6806      0.00000
 Fermi energy:         1.9004104083

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9494      1.00000
      2    -140.9461      1.00000
      3    -140.2182      1.00000
      4    -138.7485      1.00000
      5    -138.6632      1.00000
      6    -137.8900      1.00000
      7    -136.6765      1.00000
      8    -136.2121      1.00000
      9    -113.7066      1.00000
     10    -107.2790      1.00000
     11    -107.0220      1.00000
     12    -106.7713      1.00000
     13    -106.5266      1.00000
     14    -106.4691      1.00000
     15    -106.3042      1.00000
     16    -106.2202      1.00000
     17    -106.1166      1.00000
     18    -105.9936      1.00000
     19    -105.9509      1.00000
     20    -105.5838      1.00000
     21    -104.9945      1.00000
     22    -104.8212      1.00000
     23    -104.7065      1.00000
     24     -95.1879      1.00000
     25     -95.1850      1.00000
     26     -95.1726      1.00000
     27     -95.1689      1.00000
     28     -95.1448      1.00000
     29     -95.1446      1.00000
     30     -94.4563      1.00000
     31     -94.4402      1.00000
     32     -94.4113      1.00000
     33     -93.0218      1.00000
     34     -92.9606      1.00000
     35     -92.9429      1.00000
     36     -92.9047      1.00000
     37     -92.8615      1.00000
     38     -92.8330      1.00000
     39     -92.1850      1.00000
     40     -92.0712      1.00000
     41     -92.0650      1.00000
     42     -90.9012      1.00000
     43     -90.8920      1.00000
     44     -90.8818      1.00000
     45     -90.4323      1.00000
     46     -90.4273      1.00000
     47     -90.4170      1.00000
     48     -69.6431      1.00000
     49     -69.6292      1.00000
     50     -69.5429      1.00000
     51     -67.0378      1.00000
     52     -67.0022      1.00000
     53     -66.9842      1.00000
     54     -66.7820      1.00000
     55     -66.7379      1.00000
     56     -66.7325      1.00000
     57     -66.5270      1.00000
     58     -66.4961      1.00000
     59     -66.4779      1.00000
     60     -66.2792      1.00000
     61     -66.2578      1.00000
     62     -66.2402      1.00000
     63     -66.2281      1.00000
     64     -66.1989      1.00000
     65     -66.1526      1.00000
     66     -66.0662      1.00000
     67     -66.0611      1.00000
     68     -65.9930      1.00000
     69     -65.9718      1.00000
     70     -65.9523      1.00000
     71     -65.9013      1.00000
     72     -65.8622      1.00000
     73     -65.8526      1.00000
     74     -65.8216      1.00000
     75     -65.7574      1.00000
     76     -65.7314      1.00000
     77     -65.6920      1.00000
     78     -65.6814      1.00000
     79     -65.6760      1.00000
     80     -65.6646      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7676      1.00000
     85     -64.7326      1.00000
     86     -64.6672      1.00000
     87     -64.5882      1.00000
     88     -64.5489      1.00000
     89     -64.5111      1.00000
     90     -64.4815      1.00000
     91     -64.4378      1.00000
     92     -64.3838      1.00000
     93     -26.1183      1.00000
     94     -26.0530      1.00000
     95     -25.6887      1.00000
     96     -25.2100      1.00000
     97     -25.0673      1.00000
     98     -24.9748      1.00000
     99     -24.9056      1.00000
    100     -24.8652      1.00000
    101     -24.7158      1.00000
    102     -24.5633      1.00000
    103     -24.2388      1.00000
    104     -24.1941      1.00000
    105     -23.8819      1.00000
    106     -23.8540      1.00000
    107     -23.7960      1.00000
    108     -23.7466      1.00000
    109     -23.6705      1.00000
    110     -23.3974      1.00000
    111     -23.3409      1.00000
    112     -23.2870      1.00000
    113     -23.2021      1.00000
    114     -23.1608      1.00000
    115     -23.1495      1.00000
    116     -23.1085      1.00000
    117     -22.9955      1.00000
    118     -22.9480      1.00000
    119     -22.8740      1.00000
    120     -22.8174      1.00000
    121     -22.8048      1.00000
    122     -22.5986      1.00000
    123     -22.5382      1.00000
    124     -22.4256      1.00000
    125     -22.3537      1.00000
    126     -22.2688      1.00000
    127     -22.2450      1.00000
    128     -22.2064      1.00000
    129     -22.1582      1.00000
    130     -22.1058      1.00000
    131     -22.0748      1.00000
    132     -22.0186      1.00000
    133     -21.9636      1.00000
    134     -21.9462      1.00000
    135     -21.9007      1.00000
    136     -21.8291      1.00000
    137     -21.7915      1.00000
    138     -21.7474      1.00000
    139     -21.7236      1.00000
    140     -21.5514      1.00000
    141     -21.5245      1.00000
    142     -21.4961      1.00000
    143     -21.4729      1.00000
    144     -21.3876      1.00000
    145     -21.2619      1.00000
    146     -21.2486      1.00000
    147     -21.0201      1.00000
    148     -20.9195      1.00000
    149     -20.8685      1.00000
    150     -20.7616      1.00000
    151     -20.6735      1.00000
    152     -20.6252      1.00000
    153     -20.4372      1.00000
    154     -20.3625      1.00000
    155     -20.3004      1.00000
    156     -19.9344      1.00000
    157     -19.8391      1.00000
    158     -19.6030      1.00000
    159     -19.2259      1.00000
    160     -19.0584      1.00000
    161     -18.9075      1.00000
    162     -18.7701      1.00000
    163     -18.6290      1.00000
    164     -18.4677      1.00000
    165     -14.6499      1.00000
    166     -14.5551      1.00000
    167     -13.7498      1.00000
    168     -13.4734      1.00000
    169     -13.3811      1.00000
    170     -12.7500      1.00000
    171     -12.5422      1.00000
    172     -12.4325      1.00000
    173     -12.3890      1.00000
    174     -12.1469      1.00000
    175     -11.7920      1.00000
    176     -11.7082      1.00000
    177     -11.5945      1.00000
    178     -11.3585      1.00000
    179     -11.3032      1.00000
    180     -11.2040      1.00000
    181     -11.1625      1.00000
    182     -11.0117      1.00000
    183     -10.7661      1.00000
    184     -10.7129      1.00000
    185     -10.5670      1.00000
    186     -10.4964      1.00000
    187     -10.3347      1.00000
    188     -10.2394      1.00000
    189     -10.1025      1.00000
    190     -10.0677      1.00000
    191      -9.9212      1.00000
    192      -9.8842      1.00000
    193      -9.8152      1.00000
    194      -9.7755      1.00000
    195      -9.7427      1.00000
    196      -9.6846      1.00000
    197      -9.6075      1.00000
    198      -9.4887      1.00000
    199      -9.3814      1.00000
    200      -9.3244      1.00000
    201      -9.2153      1.00000
    202      -9.1080      1.00000
    203      -9.0420      1.00000
    204      -8.9294      1.00000
    205      -8.9063      1.00000
    206      -8.8385      1.00000
    207      -8.8225      1.00000
    208      -8.7488      1.00000
    209      -8.6975      1.00000
    210      -8.6344      1.00000
    211      -8.5573      1.00000
    212      -8.5316      1.00000
    213      -8.4762      1.00000
    214      -8.4384      1.00000
    215      -8.3740      1.00000
    216      -8.3084      1.00000
    217      -8.2657      1.00000
    218      -8.1173      1.00000
    219      -8.0512      1.00000
    220      -8.0112      1.00000
    221      -8.0106      1.00000
    222      -7.9535      1.00000
    223      -7.8198      1.00000
    224      -7.7593      1.00000
    225      -7.6726      1.00000
    226      -7.6565      1.00000
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    230      -7.4061      1.00000
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    239      -6.9514      1.00000
    240      -6.8885      1.00000
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    243      -6.7430      1.00000
    244      -6.7117      1.00000
    245      -6.6896      1.00000
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    250      -6.4708      1.00000
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    255      -6.2435      1.00000
    256      -6.2065      1.00000
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    259      -6.1089      1.00000
    260      -6.0670      1.00000
    261      -6.0509      1.00000
    262      -6.0159      1.00000
    263      -6.0031      1.00000
    264      -5.9626      1.00000
    265      -5.9537      1.00000
    266      -5.9228      1.00000
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    268      -5.8603      1.00000
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    300      -4.9867      1.00000
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    484       8.4697      0.00000
    485       8.5008      0.00000
    486       8.5351      0.00000
    487       8.5572      0.00000
    488       8.5874      0.00000
    489       8.5961      0.00000
    490       8.6249      0.00000
    491       8.6755      0.00000
    492       8.7221      0.00000
    493       8.7801      0.00000
    494       8.7963      0.00000
    495       8.8232      0.00000
    496       8.8552      0.00000
    497       8.8800      0.00000
    498       8.9031      0.00000
    499       8.9603      0.00000
    500       9.0090      0.00000
    501       9.0248      0.00000
    502       9.0786      0.00000
    503       9.1271      0.00000
    504       9.1462      0.00000
    505       9.1599      0.00000
    506       9.1977      0.00000
    507       9.2224      0.00000
    508       9.2385      0.00000
    509       9.2572      0.00000
    510       9.3234      0.00000
    511       9.3829      0.00000
    512       9.3866      0.00000
    513       9.4502      0.00000
    514       9.4699      0.00000
    515       9.4803      0.00000
    516       9.5226      0.00000
    517       9.5575      0.00000
    518       9.6033      0.00000
    519       9.6401      0.00000
    520       9.6963      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
-79.978  16.008 -16.275  -0.032   0.059   0.038  -0.028   0.053
 16.008   3.730  -6.569   0.002  -0.011   0.000   0.002  -0.011
-16.275  -6.569  15.442  -0.003   0.013   0.004  -0.001  -0.002
 -0.032   0.002  -0.003 -73.073  -0.013  -0.027 -63.713  -0.010
  0.059  -0.011   0.013  -0.013 -73.112  -0.017  -0.010 -63.745
  0.038   0.000   0.004  -0.027  -0.017 -73.065  -0.025  -0.017
 -0.028   0.002  -0.001 -63.713  -0.010  -0.025 -55.606  -0.008
  0.053  -0.011  -0.002  -0.010 -63.745  -0.017  -0.008 -55.632
  0.033   0.002   0.007  -0.025  -0.017 -63.705  -0.022  -0.016
 -0.011   0.007  -0.005   8.702  -0.010   0.002   5.114  -0.010
  0.055   0.005  -0.054  -0.010   8.666   0.010  -0.010   5.086
 -0.008  -0.020   0.046   0.002   0.010   8.695   0.009   0.013
 -0.033  -0.004  -0.023   0.022  -0.001  -0.032   0.022  -0.001
 -0.013   0.005  -0.006   0.056  -0.026  -0.001   0.047  -0.023
 -0.029   0.008  -0.037   0.013   0.067  -0.010   0.013   0.060
 -0.021  -0.006   0.009  -0.001   0.023   0.057  -0.001   0.020
  0.006   0.003   0.005   0.018   0.001   0.018   0.013   0.001
  0.000  -0.006   0.069  -0.002   0.002  -0.002  -0.001   0.001
  0.016  -0.004  -0.007  -0.049   0.020   0.002  -0.046   0.017
  0.014  -0.010   0.054  -0.005  -0.044  -0.004  -0.005  -0.044
  0.002   0.003   0.026   0.002  -0.017  -0.049   0.001  -0.012
  0.006   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.016  -0.021  -0.001   0.031  -0.024  -0.001
 -0.017  -0.002  -0.001   0.042  -0.009  -0.001   0.038  -0.007
 -0.009   0.018  -0.012  -0.004   0.024   0.019  -0.005   0.019
  0.014   0.010  -0.010  -0.001   0.006   0.037  -0.001   0.003
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.001   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.015   0.000  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.005  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.005   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.947  15.992 -16.289  -0.040   0.067   0.049  -0.035   0.057
 15.992   3.749  -6.505   0.008  -0.016  -0.005   0.007  -0.013
-16.289  -6.505  15.803  -0.020   0.000   0.039  -0.011   0.004
 -0.040   0.008  -0.020 -73.078  -0.006  -0.015 -63.718  -0.005
  0.067  -0.016   0.000  -0.006 -73.027  -0.013  -0.005 -63.684
  0.049  -0.005   0.039  -0.015  -0.013 -73.077  -0.020  -0.012
 -0.035   0.007  -0.011 -63.718  -0.005  -0.020 -55.608  -0.004
  0.057  -0.013   0.004  -0.005 -63.684  -0.012  -0.004 -55.585
  0.044  -0.006   0.020  -0.020  -0.012 -63.714  -0.023  -0.011
 -0.033  -0.001   0.021   8.645  -0.002   0.062   5.068  -0.002
  0.050   0.003   0.025  -0.002   8.741   0.004  -0.002   5.168
  0.032  -0.007  -0.047   0.062   0.004   8.605   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.001   0.001   0.057  -0.024   0.001   0.050  -0.020
  0.029  -0.034   0.040   0.020   0.084  -0.022   0.017   0.075
 -0.016  -0.003   0.000   0.001   0.014   0.060   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.004   0.002
 -0.041   0.015   0.089  -0.021  -0.001   0.030  -0.021  -0.001
  0.006  -0.001  -0.004  -0.050   0.020  -0.001  -0.042   0.018
 -0.072   0.018   0.068  -0.018  -0.062   0.017  -0.015  -0.054
  0.004  -0.000   0.017  -0.001  -0.011  -0.050  -0.001  -0.013
  0.016  -0.005  -0.028  -0.020  -0.000  -0.019  -0.017  -0.001
  0.096   0.049  -0.026   0.034   0.002  -0.019   0.030   0.002
 -0.005  -0.001  -0.000   0.022  -0.020   0.002   0.019  -0.018
  0.107   0.035  -0.012   0.019   0.021  -0.026   0.017   0.014
  0.007   0.010  -0.003   0.002   0.027   0.020   0.002   0.025
 -0.031  -0.015   0.006   0.033  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.002   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.003   0.001   0.004  -0.005   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.000   0.007   0.016   0.004   0.008   0.023
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.004  -0.007  -0.002   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.012  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.056  -0.000   0.056  -0.239   0.055  -0.060   0.256  -0.059   0.001  -0.007   0.003   0.204  -0.007   0.128   0.056
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.058  -0.358  -0.530  -0.062   0.383   0.015   0.002  -0.009   0.099  -0.067   0.024  -0.006
  0.001  -0.239   0.001   0.058   2.218  -0.205  -0.062  -0.250   0.220   0.002   0.009  -0.006   0.005  -0.014   0.060   0.023
  0.001   0.055  -0.003  -0.358  -0.205   2.812   0.383   0.220  -0.889  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.036
  0.001  -0.060  -0.001  -0.530  -0.062   0.383   0.592   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.073  -0.027   0.006
 -0.001   0.256  -0.001  -0.062  -0.250   0.220   0.066   0.290  -0.237  -0.002  -0.008   0.007  -0.006   0.015  -0.066  -0.025
 -0.001  -0.059   0.002   0.383   0.220  -0.889  -0.408  -0.237   0.977   0.010   0.007  -0.025   0.198   0.004   0.079   0.038
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.099   0.005  -0.182  -0.108  -0.006   0.198   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.007   0.000  -0.067  -0.014  -0.004   0.073   0.015   0.004  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.024   0.060  -0.073  -0.027  -0.066   0.079   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.056  -0.000  -0.006   0.023  -0.036   0.006  -0.025   0.038  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.162   0.004   0.015   0.176  -0.004  -0.017  -0.005   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.002  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.008   0.003   0.007  -0.008  -0.000  -0.000   0.000   0.002   0.002   0.003  -0.010
 -0.000   0.010   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   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  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.015   0.010  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.004  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.116  -0.304   0.378   0.127   0.330  -0.412  -0.004  -0.009   0.012  -0.135  -0.011  -0.146   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.080  -0.055  -0.056   0.091   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.304   0.001   0.052   0.149  -0.169  -0.056  -0.158   0.184   0.002   0.005  -0.005   0.032  -0.009   0.002   0.037
  0.000   0.378  -0.001  -0.080  -0.169   0.238   0.091   0.184  -0.264  -0.002  -0.005   0.007  -0.089  -0.007  -0.093  -0.030
  0.000   0.127  -0.000  -0.055  -0.056   0.091   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.081   0.045  -0.033   0.003
 -0.000   0.330  -0.001  -0.056  -0.158   0.184   0.060   0.168  -0.199  -0.002  -0.005   0.006  -0.035   0.010  -0.002  -0.040
 -0.000  -0.412   0.001   0.091   0.184  -0.264  -0.103  -0.199   0.293   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.081  -0.035   0.097   0.003   0.001  -0.003   0.019   0.006   0.025  -0.003
 -0.000  -0.011   0.000  -0.041  -0.009  -0.007   0.045   0.010   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.146   0.001   0.030   0.002  -0.093  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.020  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.030   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.006   0.053   0.014   0.006  -0.058  -0.000  -0.000   0.002  -0.004  -0.002  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.018  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2742: real time      0.2749
    STRESS:  cpu time      2.9042: real time      2.9111
    FORCOR:  cpu time      0.4365: real time      0.4376
    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   991.34210   991.34210   991.34210
  Ewald    3151.24338  -411.76036 -6128.63415  -401.27950   -15.05652 -1811.58238
  Hartree 25740.97145 22750.46247 17715.95188  -392.30586    -6.37028 -1747.29412
  E(xc)   -4579.89854 -4579.88101 -4578.70115    -0.05976     0.19516    -0.29127
  Local  -44267.01861-37723.95378-26976.03287   790.75825    19.82204  3560.52519
  n-local   442.14593   427.43867   416.78382     1.57802    -1.70142     2.19787
  augment  3755.02871  3756.14064  3759.90080     1.05142     0.01275    -0.82137
  Kinetic 14765.54061 14790.03802 14799.52540     0.08713     2.94242    -2.69233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.64496    -0.17325     0.13583    -0.17030    -0.15586     0.04160
  in kB      -0.44752    -0.12021     0.09425    -0.11816    -0.10815     0.02887
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.03
      direct lattice vectors                 reciprocal lattice vectors
    13.898786481  0.138362789  0.032808324     0.071532143  0.041809409  0.000156886
    -6.826176172 11.679351969 -0.100669966    -0.000849079  0.085130774  0.000677851
     0.034600252 -0.112268120 14.143004302    -0.000171981  0.000508974  0.070710796

  length of vectors
    13.899513887 13.528269586 14.143492213     0.082854685  0.085137707  0.070712837


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.156E+03 0.469E+03   -.267E+03 0.154E+03 -.458E+03   0.375E+01 0.178E+01 -.101E+02
   0.199E+03 -.659E+02 0.327E+03   -.198E+03 0.702E+02 -.320E+03   -.124E+01 -.434E+01 -.704E+01
   -.594E+02 -.265E+03 -.210E+03   0.624E+02 0.274E+03 0.217E+03   -.301E+01 -.927E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.508E+00 -.238E+01 -.134E+01
   0.258E+03 0.189E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.184E+01 0.242E+01 0.184E+01
   -.283E+02 -.296E+03 -.221E+03   0.262E+02 0.296E+03 0.221E+03   0.213E+01 0.245E+00 -.211E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.190E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.124E+03 -.588E+03 -.256E+03   0.941E+01 -.360E+01 -.820E+01
   -.346E+02 0.333E+03 0.287E+03   0.353E+02 -.332E+03 -.285E+03   -.648E+00 -.656E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.473E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.735E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.505E+01
   -.266E+03 0.127E+01 -.280E+03   0.266E+03 -.470E+01 0.273E+03   0.417E+00 0.342E+01 0.729E+01
   0.292E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.356E+01 -.394E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.516E+01 -.122E+01 -.681E+00
   -.496E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.151E+01 0.286E+01 0.366E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.166E+01 0.600E+01 0.100E+00
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.472E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.275E+00 0.110E+01 0.562E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.833E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.746E+02   -.359E+03 0.254E+03 -.807E+02   0.654E+00 -.664E+01 0.602E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.140E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.612E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.447E+01 0.889E+00 0.406E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.595E+00 -.578E+01 0.519E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.493E+01 0.251E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.129E+03   -.441E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.297E+00 -.186E+00 -.297E+01
   0.191E+03 -.823E+02 0.817E+02   -.192E+03 0.828E+02 -.875E+02   0.994E+00 -.597E+00 0.590E+01
   -.723E+02 0.764E+02 -.862E+02   0.741E+02 -.746E+02 0.918E+02   -.188E+01 -.183E+01 -.585E+01
   -.130E+03 0.915E+02 -.143E+03   0.130E+03 -.910E+02 0.142E+03   0.252E+00 -.535E+00 0.123E+01
   -.537E+02 0.103E+03 -.112E+03   0.540E+02 -.104E+03 0.111E+03   -.143E+00 0.997E+00 0.167E+01
   0.713E+02 0.135E+03 0.564E+02   -.751E+02 -.135E+03 -.540E+02   0.398E+01 0.565E+00 -.261E+01
   -.934E+02 -.489E+02 0.839E+02   0.902E+02 0.532E+02 -.821E+02   0.340E+01 -.447E+01 -.186E+01
   -.126E+03 -.436E+02 0.102E+03   0.131E+03 0.412E+02 -.101E+03   -.556E+01 0.247E+01 -.109E+01
   -.171E+03 -.163E+03 0.498E+02   0.173E+03 0.165E+03 -.506E+02   -.168E+01 -.243E+01 0.788E+00
   0.622E+02 -.683E+02 0.129E+03   -.617E+02 0.626E+02 -.134E+03   -.467E+00 0.598E+01 0.511E+01
   0.868E+02 0.702E+02 -.432E+02   -.849E+02 -.714E+02 0.471E+02   -.194E+01 0.129E+01 -.408E+01
   -.105E+03 0.215E+03 -.165E+03   0.138E+03 -.217E+03 0.171E+03   -.337E+02 0.116E+01 -.595E+01
   -.202E+03 0.220E+03 -.946E+02   0.218E+03 -.236E+03 0.917E+02   -.167E+02 0.169E+02 0.289E+01
   0.632E+02 -.136E+03 -.254E+03   -.446E+02 0.146E+03 0.277E+03   -.186E+02 -.103E+02 -.234E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.339E+03   -.214E+02 0.532E+01 0.227E+02
   0.223E+03 0.616E+02 0.296E+03   -.227E+03 -.494E+02 -.324E+03   0.427E+01 -.123E+02 0.276E+02
   0.273E+02 -.885E+02 -.365E+03   -.322E+01 0.101E+03 0.386E+03   -.242E+02 -.121E+02 -.213E+02
   -.106E+03 -.113E+03 0.273E+03   0.136E+03 0.951E+02 -.281E+03   -.302E+02 0.182E+02 0.793E+01
   -.900E+02 -.246E+03 -.234E+03   0.102E+03 0.263E+03 0.241E+03   -.121E+02 -.171E+02 -.633E+01
   0.180E+03 -.215E+03 0.142E+03   -.197E+03 0.232E+03 -.140E+03   0.175E+02 -.168E+02 -.199E+01
   -.156E+03 -.210E+00 0.202E+03   0.153E+03 0.127E+02 -.205E+03   0.305E+01 -.124E+02 0.333E+01
   -.162E+03 -.906E+02 -.319E+03   0.166E+03 0.778E+02 0.338E+03   -.381E+01 0.128E+02 -.190E+02
   0.115E+03 -.356E+02 0.346E+03   -.996E+02 0.193E+02 -.370E+03   -.157E+02 0.164E+02 0.243E+02
   0.807E+02 0.111E+03 -.296E+03   -.102E+03 -.955E+02 0.319E+03   0.215E+02 -.154E+02 -.235E+02
   -.257E+02 0.141E+03 0.262E+03   -.658E+00 -.153E+03 -.279E+03   0.264E+02 0.128E+02 0.173E+02
   0.480E+02 0.133E+03 -.398E+03   -.687E+02 -.125E+03 0.423E+03   0.208E+02 -.736E+01 -.250E+02
   -.193E+03 0.141E+03 0.282E+03   0.188E+03 -.155E+03 -.300E+03   0.458E+01 0.143E+02 0.179E+02
   0.118E+03 0.150E+03 -.309E+03   -.138E+03 -.140E+03 0.328E+03   0.206E+02 -.101E+02 -.196E+02
   -.641E+02 -.797E+02 0.330E+03   0.465E+02 0.696E+02 -.354E+03   0.177E+02 0.101E+02 0.247E+02
   -.803E+02 -.261E+03 -.229E+02   0.712E+02 0.272E+03 0.277E+02   0.909E+01 -.108E+02 -.475E+01
   -.690E+02 -.202E+03 -.111E+03   0.662E+02 0.208E+03 0.121E+03   0.281E+01 -.622E+01 -.976E+01
   0.365E+03 -.492E+02 0.234E+03   -.393E+03 0.356E+02 -.244E+03   0.281E+02 0.136E+02 0.975E+01
   -.145E+03 0.370E+03 -.300E+02   0.170E+03 -.387E+03 0.424E+02   -.255E+02 0.171E+02 -.124E+02
   -.365E+03 -.276E+03 -.422E+02   0.377E+03 0.301E+03 0.566E+02   -.117E+02 -.255E+02 -.144E+02
   0.361E+03 0.409E+02 0.562E+02   -.388E+03 -.640E+02 -.517E+02   0.268E+02 0.232E+02 -.451E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.249E+03 -.175E+03   -.378E+02 0.534E+01 0.523E+01
   0.463E+03 -.461E+02 -.182E+03   -.485E+03 0.448E+02 0.196E+03   0.218E+02 0.133E+01 -.134E+02
   -.951E+01 0.437E+03 -.123E+03   0.285E+02 -.455E+03 0.146E+03   -.190E+02 0.179E+02 -.235E+02
   0.806E+02 -.386E+03 0.218E+02   -.103E+03 0.402E+03 -.384E+02   0.227E+02 -.157E+02 0.166E+02
   -.369E+03 0.834E+02 0.286E+02   0.394E+03 -.704E+02 -.425E+02   -.255E+02 -.130E+02 0.139E+02
   0.244E+03 -.348E+03 -.675E+02   -.278E+03 0.363E+03 0.640E+02   0.347E+02 -.150E+02 0.355E+01
   0.473E+02 -.334E+03 0.134E+03   -.715E+02 0.347E+03 -.157E+03   0.243E+02 -.134E+02 0.235E+02
   -.330E+03 -.151E+03 -.236E+03   0.350E+03 0.183E+03 0.243E+03   -.195E+02 -.328E+02 -.686E+01
   -.372E+03 0.366E+02 -.625E+02   0.400E+03 -.177E+02 0.528E+02   -.276E+02 -.190E+02 0.965E+01
   0.327E+03 0.314E+03 -.141E+03   -.331E+03 -.346E+03 0.140E+03   0.410E+01 0.319E+02 0.125E+01
   0.524E+02 0.210E+03 0.128E+03   -.507E+02 -.216E+03 -.136E+03   -.169E+01 0.573E+01 0.797E+01
   0.240E+02 0.229E+03 0.184E+03   -.456E+02 -.223E+03 -.184E+03   0.217E+02 -.631E+01 0.148E+00
   -.955E+02 -.212E+03 -.387E+03   0.106E+03 0.220E+03 0.406E+03   -.107E+02 -.722E+01 -.199E+02
   -.745E+02 -.308E+03 -.376E+03   0.772E+02 0.322E+03 0.396E+03   -.269E+01 -.137E+02 -.203E+02
   0.175E+03 0.148E+03 -.289E+03   -.201E+03 -.131E+03 0.313E+03   0.270E+02 -.167E+02 -.240E+02
   -.841E+01 0.194E+03 0.300E+03   -.162E+02 -.203E+03 -.325E+03   0.247E+02 0.866E+01 0.245E+02
   -.309E+02 -.224E+03 0.377E+03   0.375E+02 0.223E+03 -.408E+03   -.672E+01 0.115E+01 0.308E+02
   0.373E+02 0.232E+03 -.452E+03   -.417E+02 -.230E+03 0.483E+03   0.444E+01 -.164E+01 -.316E+02
   0.546E+02 0.314E+03 0.404E+03   -.575E+02 -.328E+03 -.422E+03   0.283E+01 0.136E+02 0.176E+02
   0.268E+03 -.487E+01 -.276E+03   -.275E+03 -.193E+02 0.299E+03   0.626E+01 0.243E+02 -.231E+02
   -.132E+03 -.121E+03 0.347E+03   0.151E+03 0.975E+02 -.368E+03   -.190E+02 0.237E+02 0.209E+02
   -.306E+03 -.261E+03 0.354E+03   0.327E+03 0.252E+03 -.381E+03   -.216E+02 0.942E+01 0.273E+02
   0.469E+01 -.184E+03 -.406E+03   0.196E+02 0.188E+03 0.433E+03   -.243E+02 -.378E+01 -.269E+02
   0.108E+03 0.426E+03 0.458E+03   -.118E+03 -.439E+03 -.481E+03   0.102E+02 0.130E+02 0.225E+02
   0.220E+03 -.502E+02 0.276E+03   -.218E+03 0.749E+02 -.290E+03   -.270E+01 -.248E+02 0.142E+02
   -.177E+03 0.475E+02 -.319E+03   0.175E+03 -.699E+02 0.343E+03   0.133E+01 0.224E+02 -.242E+02
   0.359E+03 -.125E+03 0.269E+03   -.357E+03 0.151E+03 -.284E+03   -.103E+01 -.270E+02 0.142E+02
   0.178E+03 0.892E+02 0.355E+03   -.176E+03 -.779E+02 -.373E+03   -.274E+01 -.113E+02 0.185E+02
   -.169E+03 0.154E+02 -.315E+03   0.160E+03 -.395E+02 0.329E+03   0.892E+01 0.242E+02 -.142E+02
   -.274E+03 0.815E+02 -.318E+03   0.273E+03 -.106E+03 0.330E+03   0.982E+00 0.250E+02 -.120E+02
   0.183E+03 -.382E+03 0.174E+02   -.194E+03 0.403E+03 -.136E+02   0.105E+02 -.205E+02 -.386E+01
   0.158E+03 -.449E+03 0.554E+02   -.162E+03 0.471E+03 -.587E+02   0.480E+01 -.226E+02 0.331E+01
   0.756E+02 0.213E+03 -.418E+02   -.735E+02 -.221E+03 0.191E+02   -.209E+01 0.794E+01 0.227E+02
   -.127E+03 0.822E+01 -.197E+03   0.122E+03 -.105E+02 0.193E+03   0.549E+01 0.224E+01 0.406E+01
   0.163E+03 0.255E+03 -.146E+03   -.169E+03 -.253E+03 0.120E+03   0.560E+01 -.203E+01 0.258E+02
   0.340E+03 0.324E+03 0.109E+03   -.358E+03 -.338E+03 -.119E+03   0.181E+02 0.142E+02 0.105E+02
   -.321E+03 -.545E+02 -.281E+02   0.343E+03 0.662E+02 0.565E+01   -.220E+02 -.117E+02 0.225E+02
   -.405E+03 -.734E+02 -.102E+03   0.421E+03 0.856E+02 0.795E+02   -.157E+02 -.122E+02 0.226E+02
   0.114E+03 -.350E+03 -.117E+03   -.120E+03 0.367E+03 0.905E+02   0.575E+01 -.167E+02 0.267E+02
   0.310E+03 0.687E+02 0.495E+02   -.326E+03 -.818E+02 -.241E+02   0.164E+02 0.131E+02 -.255E+02
   -.879E+02 0.232E+03 0.335E+02   0.936E+02 -.238E+03 -.788E+01   -.573E+01 0.599E+01 -.257E+02
   0.384E+03 0.514E+02 0.112E+03   -.398E+03 -.592E+02 -.107E+03   0.147E+02 0.792E+01 -.518E+01
   0.308E+03 -.140E+02 0.621E+02   -.340E+03 0.154E+02 -.658E+02   0.321E+02 -.145E+01 0.372E+01
   -.262E+03 0.457E+03 -.713E+02   0.273E+03 -.481E+03 0.799E+02   -.105E+02 0.244E+02 -.866E+01
   -.217E+03 0.500E+03 -.104E+03   0.225E+03 -.521E+03 0.112E+03   -.811E+01 0.215E+02 -.813E+01
   -.181E+03 -.197E+03 0.837E+02   0.193E+03 0.200E+03 -.593E+02   -.125E+02 -.307E+01 -.245E+02
   -.172E+03 -.268E+03 0.822E+02   0.178E+03 0.285E+03 -.591E+02   -.613E+01 -.167E+02 -.232E+02
   -.109E+03 -.257E+03 -.257E+02   0.103E+03 0.253E+03 0.458E+02   0.528E+01 0.478E+01 -.202E+02
 -----------------------------------------------------------------------------------------------
   -.205E+02 -.109E+02 0.355E+02   -.838E-12 -.483E-12 -.611E-12   0.205E+02 0.108E+02 -.358E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93431      4.01212      3.24623        -0.014415     -0.045033      0.515575
     -1.32770      2.57170     12.48030        -0.047113     -0.024365     -0.020610
     12.29135      2.84773      1.43824        -0.043242     -0.047332      0.038673
      3.11596      7.69657      7.81375         0.006764      0.016719      0.008204
      4.02423      3.86529      6.26578        -0.040221      0.011053      0.036872
     -1.26835     10.38610     10.93970        -0.003855     -0.001005      0.100796
      5.21959      9.13004      1.39331         0.034207     -0.020624     -0.037068
      8.38012      1.34187      3.03118        -0.080526     -0.015424     -0.077091
      8.66632      8.88506     12.74465        -0.001434      0.025335      0.063868
     -3.75328     11.37813     12.79131         0.055453     -0.024938     -0.003277
      5.59738      8.82804     12.50426         0.012332      0.006122     -0.012715
      8.39073      9.17850      1.52566        -0.065381     -0.013282     -0.018305
      1.49918      2.70927      1.65050        -0.056046      0.015305     -0.121877
     -1.39950      5.14317      7.67601        -0.025959     -0.019992     -0.056436
      9.89020      4.12613      3.18580        -0.047087     -0.005954     -0.019855
      5.37895      1.32015      3.05118        -0.279063      0.084978     -0.006328
      1.71537      5.07578     10.98323        -0.072559      0.027804     -0.015592
      8.64503      1.15717      6.10188         0.064728      0.183238      0.251504
     -1.40172     10.49386      7.88303        -0.075647      0.043949     -0.062404
      5.33022      6.71446      3.21541         0.018936      0.006585     -0.115283
      1.75577     10.46361     10.92857        -0.012047     -0.003036      0.008224
     -2.77003      7.76570     10.82962         0.029881     -0.003473     -0.026207
      8.57518      6.48187      6.40581        -0.079927      0.032996     -0.080733
     -1.36586      5.07040     10.89756        -0.013724      0.014859      0.079508
      5.58156      1.34468      6.28266        -0.016726     -0.020972     -0.040499
      5.51175      6.57817      6.42812        -0.028300      0.008946     -0.005208
     -2.96081      7.74182      7.69483         0.000770     -0.035919      0.019040
      3.72846      3.98564      3.14807         0.119717     -0.043293     -0.154052
      3.20260      7.75147     10.97911         0.000106      0.060287     -0.027376
     10.19096      3.92600      6.30896        -0.014960     -0.093331     -0.001287
      3.00849      0.03253      1.81239         0.097374     -0.015997     -0.011020
      1.69341      5.04937      7.73008         0.019427     -0.076504     -0.018807
      1.71817     10.31225      7.71083         0.021378      0.034743      0.035997
      1.76128      2.50027     12.60890         0.034122     -0.040159      0.030686
      8.38069      6.70511      3.19736         0.011671     -0.045771      0.029080
     11.03545      0.01127     12.41497         0.047759      0.004091      0.016764
     10.76686      0.23413      1.27976         0.012240      0.063351      0.011023
     11.96312      1.17284      1.42712        -0.073463     -0.035148      0.020263
     -1.37060      8.76541     10.77148         0.001949      0.001778     -0.020335
      0.05120      5.27279     11.43501         0.054022     -0.004998     -0.004908
     -1.92707      6.70859      7.16515        -0.026596      0.017572     -0.006427
      2.25714      6.42675      7.24223        -0.023605     -0.013467     -0.005867
      7.02742      1.54802      6.70471        -0.033755     -0.029872     -0.032027
      5.18995     10.57766     12.19307         0.017228     -0.045608     -0.012583
      6.71133      9.61874      1.60779         0.090660      0.039822      0.001773
     -5.13025     10.36948     12.83524        -0.007553     -0.038774      0.003348
      8.61385      2.94488      3.03801        -0.038627      0.133772     -0.054123
      4.89838      5.16592      6.70161        -0.014478      0.019567      0.004989
      4.57296      2.85876      2.56414         0.067410      0.096079      0.120064
      2.34210      8.88771     11.47237         0.022438     -0.023482      0.003736
      0.26513     10.07935      7.37087         0.026567     -0.010122     -0.008452
      9.19930      4.93159      6.92025         0.016990     -0.006629      0.014265
      0.23951      2.28274     12.21239        -0.006868     -0.018512     -0.035041
      2.05075      1.17796      2.19380         0.031902     -0.135515      0.042280
      6.96030      6.42229      2.63986        -0.013276     -0.068752      0.028597
     11.16135      3.57710      2.21808         0.013223      0.000729      0.009773
     -2.36892     10.94085     11.94044         0.006997     -0.014487     -0.025251
     -1.86978      3.67691     11.42528         0.022065     -0.029113      0.008951
     11.53344      4.01296      7.04491         0.028431      0.033683      0.004885
      4.64808      7.54377      7.30893         0.048643     -0.033513     -0.055869
      4.95872      0.10996      6.87764         0.013183      0.001111      0.004548
      4.66034      7.93929     11.27271         0.005178     -0.004511     -0.011505
      4.68466      8.11472      2.50390        -0.016277      0.045950      0.008432
      4.22698      0.07353      2.74151        -0.009664      0.003912     -0.013172
     -4.26609      7.60742      6.89500         0.010104     -0.008390     -0.000701
      2.27808      3.65290     11.75383         0.011186     -0.007538     -0.020309
      2.31078      3.92516      2.62259         0.096647     -0.019121      0.024490
      3.00341     11.62353     11.42885        -0.062210     -0.018538     -0.050739
      8.80180      8.11410      2.88751        -0.038554      0.019051     -0.028701
      2.34327     11.47959      6.98337        -0.036953     -0.033964     -0.022142
      2.60307      3.97135      7.08833         0.008239      0.056526     -0.024224
     -4.12549      8.19380     11.70471         0.014565      0.005592     -0.002373
      9.51085      0.75677      1.92874         0.050425     -0.033263     -0.020573
     -0.16113      2.87909      1.97464         0.033327     -0.026009      0.018247
      0.21328     10.79091     11.47529         0.016952     -0.005499      0.000914
     -2.30019      6.12230     11.39063         0.019270     -0.026090     -0.014608
      0.30040      4.89782      7.19563         0.042368      0.017049      0.000649
      2.50479      9.03506      7.18126        -0.029769      0.008110      0.002602
      4.76230      2.57397      6.86487         0.009397     -0.008123     -0.039135
      7.20176      8.50557     12.17120        -0.011665      0.014159     -0.036320
      4.25625     10.53516      1.67449        -0.064763      0.061412      0.006522
      2.49845      1.26211     12.24018        -0.022432      0.031882     -0.023153
      9.33190      5.67089      2.60233         0.056654      0.022851      0.015785
      6.89839      6.63329      6.99829         0.035668     -0.010212     -0.029301
      6.94342      1.00163      2.43816         0.118593      0.008847     -0.034795
     -2.40433      9.13367      7.45680         0.006719      0.011966      0.003025
      2.68632      6.41599     11.47605        -0.010908     -0.028427      0.028843
      4.25817      5.37324      2.88587         0.041099     -0.027363      0.001193
     11.74093      1.35309     12.14122         0.049158      0.058419     -0.007040
     -4.52465     10.40366      1.92730         0.026628      0.047225     -0.010319
      9.67051      2.50975      6.49055        -0.077264     -0.077764     -0.018322
     -1.65147      3.00512     13.96719         0.029218     -0.026696     -0.081828
     -1.44841     11.05103      9.46616         0.010618      0.027782     -0.025548
     -1.32039      4.93683      9.38845         0.006248      0.014002      0.005547
      3.05468      7.68222      9.40248        -0.018905     -0.010045      0.041217
      5.41048      1.39700      4.79391         0.017669     -0.018407      0.099440
      4.88340      8.57027     14.04813         0.010365      0.020228     -0.049310
      3.50213      0.25611      0.39009        -0.022508      0.006225      0.021028
     10.42743      4.26668      4.84349        -0.018141     -0.028228      0.024015
      5.33644      6.95666      4.99112        -0.019597     -0.006655      0.053086
     -3.25116      7.43437      9.14819         0.009158     -0.000106     -0.036045
      1.82071      4.94749      9.22581        -0.002727      0.018085     -0.009829
      3.61624      3.78691      4.72060        -0.008559      0.040219      0.050971
     10.42582      0.09143     13.88465        -0.006362     -0.003588      0.058191
      8.82055      8.37363      0.08544        -0.018190      0.016173     -0.029210
      8.70442      0.70267      4.45665        -0.008259      0.021500     -0.142994
      1.99749     10.39978      9.19087        -0.022977     -0.014122     -0.049983
      1.81659      2.88623     14.07499        -0.024978     -0.032177      0.038188
      8.33451      6.52250      4.71445         0.024089      0.017585      0.009415
 -----------------------------------------------------------------------------------
    total drift:                                0.055761     -0.134278     -0.299998


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33452679 eV

  energy  without entropy=    -1005.33452679  energy(sigma->0) =    -1005.33452679
 
 d Force = 0.4025545E-06[ 0.408E-06, 0.397E-06]  d Energy = 0.2205314E-05-0.180E-05
 d Force =-0.9065817E-03[-0.907E-03,-0.907E-03]  d Ewald  =-0.8994585E-03-0.712E-05


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


    POTLOK:  cpu time      2.2880: real time      2.2954


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


 stress matrix after NEB project (eV)
     -0.64496     -0.17054      0.04160
     -0.17030     -0.17325     -0.15601
      0.04100     -0.15586      0.13583
  FORCES: max atom, RMS     0.517739    0.094433
  FORCE total and by dimension    0.985913    0.515575
  Stress total and by dimension    0.758003    0.644963


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


    WAVPRE:  cpu time      0.0198: real time      0.0201
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46613.84 KBytes
  max/ min on nodes  :       1743.97       1027.15

    ORTHCH:  cpu time      0.1695: real time      0.1699
    POTLOK:  cpu time      2.3115: real time      2.3170
    EDDIAG:  cpu time      0.5104: real time      0.5116
     LOOP+:  cpu time     27.5361: real time     27.6140


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    TRIAL :  cpu time      1.7801: real time      1.7843
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7876: real time      1.7918

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.4212023E-05  (-0.8033955E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119471 magnetization       0.0269629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209742
  Ewald energy   TEWEN  =     -3388.80523182
  -Hartree energ DENC   =    -66207.38602749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36083983
  PAW double counting   =     84683.04428500   -92116.61951275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54782269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453089 eV

  energy without entropy =    -1005.33453089  energy(sigma->0) =    -1005.33453089


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




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


    TRIAL :  cpu time      1.9129: real time      1.9175
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9141: real time      1.9189

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.1064327E-06  (-0.1068724E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119471 magnetization       0.0269629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209742
  Ewald energy   TEWEN  =     -3388.80523182
  -Hartree energ DENC   =    -66207.38602749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36083983
  PAW double counting   =     84683.04428500   -92116.61951275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54782279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453100 eV

  energy without entropy =    -1005.33453100  energy(sigma->0) =    -1005.33453100


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




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


    TRIAL :  cpu time      1.8069: real time      1.8113
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8079: real time      1.8127

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4837057E-07  (-0.4965587E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119471 magnetization       0.0269629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209742
  Ewald energy   TEWEN  =     -3388.80523182
  -Hartree energ DENC   =    -66207.38602749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36083983
  PAW double counting   =     84683.04428500   -92116.61951275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54782284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453104 eV

  energy without entropy =    -1005.33453104  energy(sigma->0) =    -1005.33453104


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      1.7776: real time      1.7833
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7790: real time      1.7848

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3102468E-07  (-0.3112488E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119471 magnetization       0.0269629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209742
  Ewald energy   TEWEN  =     -3388.80523182
  -Hartree energ DENC   =    -66207.38602749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36083983
  PAW double counting   =     84683.04428500   -92116.61951275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54782287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453107 eV

  energy without entropy =    -1005.33453107  energy(sigma->0) =    -1005.33453107


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7367: real time      1.7418
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      1.8924: real time      1.8979

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.2383604E-07  (-0.2354025E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2116610 magnetization       0.0269848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209742
  Ewald energy   TEWEN  =     -3388.80523182
  -Hartree energ DENC   =    -66207.38602749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36083983
  PAW double counting   =     84683.04428500   -92116.61951275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.54782290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33453110 eV

  energy without entropy =    -1005.33453110  energy(sigma->0) =    -1005.33453110


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5073: real time      0.5087
    SETDIJ:  cpu time      1.7470: real time      1.7519
    TRIAL :  cpu time      1.9573: real time      1.9627
    CORREC:  cpu time      3.1760: real time      3.1839
    EDDIAG:  cpu time      0.5154: real time      0.5167
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      8.0673: real time      8.0889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9870448E-05  (-0.1413478E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119505 magnetization       0.0269926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209742
  Ewald energy   TEWEN  =     -3388.80523182
  -Hartree energ DENC   =    -66207.16710084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35685559
  PAW double counting   =     84682.79061918   -92116.34770291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.78089944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452123 eV

  energy without entropy =    -1005.33452123  energy(sigma->0) =    -1005.33452123


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


  average scaling for gradient   0.9247


 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 -86.3477       2 -54.2684       3 -52.8171       4 -55.0007       5 -54.9898
       6 -50.7427       7 -51.9596       8 -52.7256       9 -50.2798      10-103.8835
      11-104.7602      12-103.9979      13-105.2934      14-106.1973      15-105.1277
      16-105.3976      17-106.4552      18-105.7019      19-105.1695      20-105.6429
      21-105.4848      22-104.1712      23-105.9484      24 -85.3717      25 -85.3542
      26 -86.3695      27 -84.6373      28 -85.4953      29 -85.6017      30 -84.9224
      31 -83.9426      32 -86.6278      33 -85.5302      34 -85.2193      35 -84.4860
      36 -86.1291      37 -86.3568      38-126.5036      39-122.8872      40-125.6930
      41-125.1282      42-127.4423      43-125.4747      44-125.7003      45-123.3723
      46-122.4874      47-124.7838      48-127.2631      49-125.4925      50-125.5592
      51-125.4823      52-125.2054      53-126.4025      54-124.4785      55-125.0713
      56-124.2181      57-122.6788      58-126.4220      59-125.2396      60-127.1737
      61-125.2444      62-125.3731      63-123.7251      64-124.3155      65-124.9965
      66-125.5237      67-125.2561      68-125.8462      69-124.3792      70-125.5168
      71-127.2332      72-122.5458      73-126.5209      74-124.1788      75-123.1269
      76-125.0019      77-126.3601      78-126.7782      79-126.6420      80-122.6820
      81-126.1819      82-124.8146      83-124.7622      84-126.0970      85-124.0995
      86-124.9189      87-125.8304      88-125.5149      89-126.9222      90-124.1620
      91-125.2129      92-125.6671      93-123.0273      94-125.7115      95-126.9955
      96-125.3899      97-123.6370      98-124.1023      99-125.1003     100-126.1022
     101-124.5774     102-126.5933     103-126.8256     104-127.3996     105-122.2927
     106-124.2864     107-125.6188     108-125.3949     109-125.0245
 
 
 
 E-fermi :   1.9003     XC(G=0):  -6.6192     alpha+bet : -6.0904

 Fermi energy:         1.9003447589

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9493      1.00000
      2    -140.9476      1.00000
      3    -140.2181      1.00000
      4    -138.7484      1.00000
      5    -138.6641      1.00000
      6    -137.8899      1.00000
      7    -136.6765      1.00000
      8    -136.2120      1.00000
      9    -113.6801      1.00000
     10    -107.2790      1.00000
     11    -107.0216      1.00000
     12    -106.7717      1.00000
     13    -106.5270      1.00000
     14    -106.4695      1.00000
     15    -106.3041      1.00000
     16    -106.2210      1.00000
     17    -106.1164      1.00000
     18    -105.9935      1.00000
     19    -105.9513      1.00000
     20    -105.5836      1.00000
     21    -104.9944      1.00000
     22    -104.8208      1.00000
     23    -104.7065      1.00000
     24     -95.1877      1.00000
     25     -95.1866      1.00000
     26     -95.1723      1.00000
     27     -95.1705      1.00000
     28     -95.1462      1.00000
     29     -95.1444      1.00000
     30     -94.4562      1.00000
     31     -94.4401      1.00000
     32     -94.4112      1.00000
     33     -93.0217      1.00000
     34     -92.9605      1.00000
     35     -92.9438      1.00000
     36     -92.9046      1.00000
     37     -92.8628      1.00000
     38     -92.8340      1.00000
     39     -92.1850      1.00000
     40     -92.0711      1.00000
     41     -92.0649      1.00000
     42     -90.9012      1.00000
     43     -90.8920      1.00000
     44     -90.8818      1.00000
     45     -90.4322      1.00000
     46     -90.4272      1.00000
     47     -90.4169      1.00000
     48     -69.6165      1.00000
     49     -69.5998      1.00000
     50     -69.5619      1.00000
     51     -67.0378      1.00000
     52     -67.0022      1.00000
     53     -66.9842      1.00000
     54     -66.7816      1.00000
     55     -66.7374      1.00000
     56     -66.7320      1.00000
     57     -66.5274      1.00000
     58     -66.4965      1.00000
     59     -66.4783      1.00000
     60     -66.2797      1.00000
     61     -66.2582      1.00000
     62     -66.2403      1.00000
     63     -66.2285      1.00000
     64     -66.1991      1.00000
     65     -66.1541      1.00000
     66     -66.0661      1.00000
     67     -66.0610      1.00000
     68     -65.9936      1.00000
     69     -65.9717      1.00000
     70     -65.9533      1.00000
     71     -65.9022      1.00000
     72     -65.8619      1.00000
     73     -65.8523      1.00000
     74     -65.8213      1.00000
     75     -65.7572      1.00000
     76     -65.7313      1.00000
     77     -65.6924      1.00000
     78     -65.6819      1.00000
     79     -65.6758      1.00000
     80     -65.6653      1.00000
     81     -65.3642      1.00000
     82     -65.3236      1.00000
     83     -65.2453      1.00000
     84     -64.7675      1.00000
     85     -64.7325      1.00000
     86     -64.6670      1.00000
     87     -64.5878      1.00000
     88     -64.5486      1.00000
     89     -64.5108      1.00000
     90     -64.4814      1.00000
     91     -64.4378      1.00000
     92     -64.3837      1.00000
     93     -26.1201      1.00000
     94     -26.0532      1.00000
     95     -25.6936      1.00000
     96     -25.2113      1.00000
     97     -25.0679      1.00000
     98     -24.9847      1.00000
     99     -24.9056      1.00000
    100     -24.8654      1.00000
    101     -24.7298      1.00000
    102     -24.5634      1.00000
    103     -24.2431      1.00000
    104     -24.1958      1.00000
    105     -23.8874      1.00000
    106     -23.8644      1.00000
    107     -23.7964      1.00000
    108     -23.7521      1.00000
    109     -23.6731      1.00000
    110     -23.3997      1.00000
    111     -23.3417      1.00000
    112     -23.2918      1.00000
    113     -23.2029      1.00000
    114     -23.1621      1.00000
    115     -23.1494      1.00000
    116     -23.1097      1.00000
    117     -23.0101      1.00000
    118     -22.9525      1.00000
    119     -22.8743      1.00000
    120     -22.8275      1.00000
    121     -22.8164      1.00000
    122     -22.5987      1.00000
    123     -22.5381      1.00000
    124     -22.4256      1.00000
    125     -22.3539      1.00000
    126     -22.2696      1.00000
    127     -22.2468      1.00000
    128     -22.2141      1.00000
    129     -22.1890      1.00000
    130     -22.1112      1.00000
    131     -22.0823      1.00000
    132     -22.0304      1.00000
    133     -21.9678      1.00000
    134     -21.9486      1.00000
    135     -21.9158      1.00000
    136     -21.8322      1.00000
    137     -21.7968      1.00000
    138     -21.7567      1.00000
    139     -21.7240      1.00000
    140     -21.5637      1.00000
    141     -21.5454      1.00000
    142     -21.5292      1.00000
    143     -21.4840      1.00000
    144     -21.4011      1.00000
    145     -21.2665      1.00000
    146     -21.2543      1.00000
    147     -21.0215      1.00000
    148     -20.9209      1.00000
    149     -20.8702      1.00000
    150     -20.7626      1.00000
    151     -20.6768      1.00000
    152     -20.6574      1.00000
    153     -20.4426      1.00000
    154     -20.3747      1.00000
    155     -20.3006      1.00000
    156     -19.9348      1.00000
    157     -19.8393      1.00000
    158     -19.6036      1.00000
    159     -19.2263      1.00000
    160     -19.0583      1.00000
    161     -18.9074      1.00000
    162     -18.7702      1.00000
    163     -18.6289      1.00000
    164     -18.4676      1.00000
    165     -14.6527      1.00000
    166     -14.5565      1.00000
    167     -13.7535      1.00000
    168     -13.4757      1.00000
    169     -13.3830      1.00000
    170     -12.7542      1.00000
    171     -12.5439      1.00000
    172     -12.4362      1.00000
    173     -12.3936      1.00000
    174     -12.1473      1.00000
    175     -11.7948      1.00000
    176     -11.7102      1.00000
    177     -11.5959      1.00000
    178     -11.3637      1.00000
    179     -11.3063      1.00000
    180     -11.2061      1.00000
    181     -11.1648      1.00000
    182     -11.0200      1.00000
    183     -10.7691      1.00000
    184     -10.7175      1.00000
    185     -10.5700      1.00000
    186     -10.4990      1.00000
    187     -10.3365      1.00000
    188     -10.2421      1.00000
    189     -10.1081      1.00000
    190     -10.0703      1.00000
    191      -9.9270      1.00000
    192      -9.8860      1.00000
    193      -9.8190      1.00000
    194      -9.7771      1.00000
    195      -9.7448      1.00000
    196      -9.6854      1.00000
    197      -9.6084      1.00000
    198      -9.4899      1.00000
    199      -9.3857      1.00000
    200      -9.3275      1.00000
    201      -9.2207      1.00000
    202      -9.1211      1.00000
    203      -9.0423      1.00000
    204      -8.9307      1.00000
    205      -8.9098      1.00000
    206      -8.8403      1.00000
    207      -8.8284      1.00000
    208      -8.7515      1.00000
    209      -8.7031      1.00000
    210      -8.6460      1.00000
    211      -8.5618      1.00000
    212      -8.5350      1.00000
    213      -8.4923      1.00000
    214      -8.4426      1.00000
    215      -8.3775      1.00000
    216      -8.3102      1.00000
    217      -8.2682      1.00000
    218      -8.1294      1.00000
    219      -8.0521      1.00000
    220      -8.0125      1.00000
    221      -8.0113      1.00000
    222      -7.9563      1.00000
    223      -7.8251      1.00000
    224      -7.7640      1.00000
    225      -7.6824      1.00000
    226      -7.6636      1.00000
    227      -7.6002      1.00000
    228      -7.5202      1.00000
    229      -7.4466      1.00000
    230      -7.4093      1.00000
    231      -7.3620      1.00000
    232      -7.3389      1.00000
    233      -7.3188      1.00000
    234      -7.2011      1.00000
    235      -7.1817      1.00000
    236      -7.1536      1.00000
    237      -7.0903      1.00000
    238      -7.0171      1.00000
    239      -6.9549      1.00000
    240      -6.8916      1.00000
    241      -6.8294      1.00000
    242      -6.7629      1.00000
    243      -6.7448      1.00000
    244      -6.7160      1.00000
    245      -6.6947      1.00000
    246      -6.6470      1.00000
    247      -6.6223      1.00000
    248      -6.5897      1.00000
    249      -6.5323      1.00000
    250      -6.4740      1.00000
    251      -6.4290      1.00000
    252      -6.3579      1.00000
    253      -6.3068      1.00000
    254      -6.2852      1.00000
    255      -6.2474      1.00000
    256      -6.2148      1.00000
    257      -6.1757      1.00000
    258      -6.1639      1.00000
    259      -6.1185      1.00000
    260      -6.0694      1.00000
    261      -6.0572      1.00000
    262      -6.0207      1.00000
    263      -6.0122      1.00000
    264      -5.9683      1.00000
    265      -5.9611      1.00000
    266      -5.9432      1.00000
    267      -5.8908      1.00000
    268      -5.8668      1.00000
    269      -5.8359      1.00000
    270      -5.8077      1.00000
    271      -5.7766      1.00000
    272      -5.7306      1.00000
    273      -5.7089      1.00000
    274      -5.6867      1.00000
    275      -5.6622      1.00000
    276      -5.6035      1.00000
    277      -5.5793      1.00000
    278      -5.5617      1.00000
    279      -5.5499      1.00000
    280      -5.5121      1.00000
    281      -5.4936      1.00000
    282      -5.4349      1.00000
    283      -5.4242      1.00000
    284      -5.3827      1.00000
    285      -5.3605      1.00000
    286      -5.3163      1.00000
    287      -5.3019      1.00000
    288      -5.2721      1.00000
    289      -5.2546      1.00000
    290      -5.2354      1.00000
    291      -5.2114      1.00000
    292      -5.2043      1.00000
    293      -5.1723      1.00000
    294      -5.1512      1.00000
    295      -5.1210      1.00000
    296      -5.0968      1.00000
    297      -5.0576      1.00000
    298      -5.0258      1.00000
    299      -4.9955      1.00000
    300      -4.9895      1.00000
    301      -4.9742      1.00000
    302      -4.9520      1.00000
    303      -4.9245      1.00000
    304      -4.8890      1.00000
    305      -4.8799      1.00000
    306      -4.8446      1.00000
    307      -4.8209      1.00000
    308      -4.7631      1.00000
    309      -4.7086      1.00000
    310      -4.6906      1.00000
    311      -4.6640      1.00000
    312      -4.6124      1.00000
    313      -4.6084      1.00000
    314      -4.5840      1.00000
    315      -4.5417      1.00000
    316      -4.5241      1.00000
    317      -4.4860      1.00000
    318      -4.4723      1.00000
    319      -4.4531      1.00000
    320      -4.4073      1.00000
    321      -4.3814      1.00000
    322      -4.3574      1.00000
    323      -4.3008      1.00000
    324      -4.2884      1.00000
    325      -4.2353      1.00000
    326      -4.2152      1.00000
    327      -4.1846      1.00000
    328      -4.1658      1.00000
    329      -4.1507      1.00000
    330      -4.1164      1.00000
    331      -4.0582      1.00000
    332      -4.0208      1.00000
    333      -3.9661      1.00000
    334      -3.9431      1.00000
    335      -3.9295      1.00000
    336      -3.8478      1.00000
    337      -3.8375      1.00000
    338      -3.8267      1.00000
    339      -3.8012      1.00000
    340      -3.7866      1.00000
    341      -3.7672      1.00000
    342      -3.7459      1.00000
    343      -3.7359      1.00000
    344      -3.6684      1.00000
    345      -3.6075      1.00000
    346      -3.5825      1.00000
    347      -3.5563      1.00000
    348      -3.5431      1.00000
    349      -3.4934      1.00000
    350      -3.3667      1.00000
    351      -3.3496      1.00000
    352      -3.3256      1.00000
    353      -3.2992      1.00000
    354      -3.2742      1.00000
    355      -3.2474      1.00000
    356      -3.2280      1.00000
    357      -3.1833      1.00000
    358      -3.1311      1.00000
    359      -3.0866      1.00000
    360      -3.0514      1.00000
    361      -2.9645      1.00000
    362      -2.9107      1.00000
    363      -2.8650      1.00000
    364      -2.8497      1.00000
    365      -2.7703      1.00000
    366      -2.7612      1.00000
    367      -2.6904      1.00000
    368      -2.6726      1.00000
    369      -2.5577      1.00000
    370      -2.5192      1.00000
    371      -2.4690      1.00000
    372      -2.3173      1.00000
    373      -2.2911      1.00000
    374      -2.1554      1.00000
    375      -1.8069      1.00000
    376      -1.6962      1.00000
    377      -1.6543      1.00000
    378      -1.4462      1.00000
    379      -1.2753      1.00000
    380      -1.1300      1.00000
    381      -0.2813      1.00000
    382      -0.2702      1.00000
    383      -0.2087      1.00000
    384      -0.1965      1.00000
    385      -0.0863      1.00000
    386       1.3995      1.00000
    387       3.3110      0.00000
    388       4.0008      0.00000
    389       4.3924      0.00000
    390       4.4977      0.00000
    391       4.5389      0.00000
    392       4.5777      0.00000
    393       4.6829      0.00000
    394       4.9851      0.00000
    395       5.0548      0.00000
    396       5.1497      0.00000
    397       5.2182      0.00000
    398       5.3248      0.00000
    399       5.3732      0.00000
    400       5.4248      0.00000
    401       5.4894      0.00000
    402       5.5277      0.00000
    403       5.6141      0.00000
    404       5.6765      0.00000
    405       5.7368      0.00000
    406       5.7524      0.00000
    407       5.7872      0.00000
    408       5.8331      0.00000
    409       5.9071      0.00000
    410       5.9503      0.00000
    411       6.0084      0.00000
    412       6.0347      0.00000
    413       6.1116      0.00000
    414       6.1557      0.00000
    415       6.2558      0.00000
    416       6.2832      0.00000
    417       6.2939      0.00000
    418       6.3467      0.00000
    419       6.3551      0.00000
    420       6.3914      0.00000
    421       6.4419      0.00000
    422       6.4903      0.00000
    423       6.5713      0.00000
    424       6.5839      0.00000
    425       6.6070      0.00000
    426       6.6268      0.00000
    427       6.7612      0.00000
    428       6.8078      0.00000
    429       6.8108      0.00000
    430       6.8377      0.00000
    431       6.8706      0.00000
    432       6.9262      0.00000
    433       6.9850      0.00000
    434       7.0108      0.00000
    435       7.0537      0.00000
    436       7.1008      0.00000
    437       7.1271      0.00000
    438       7.1467      0.00000
    439       7.1736      0.00000
    440       7.2257      0.00000
    441       7.2493      0.00000
    442       7.2655      0.00000
    443       7.2899      0.00000
    444       7.2932      0.00000
    445       7.3603      0.00000
    446       7.4072      0.00000
    447       7.4177      0.00000
    448       7.4699      0.00000
    449       7.4895      0.00000
    450       7.5163      0.00000
    451       7.5271      0.00000
    452       7.5294      0.00000
    453       7.5977      0.00000
    454       7.6182      0.00000
    455       7.6389      0.00000
    456       7.6573      0.00000
    457       7.6957      0.00000
    458       7.7276      0.00000
    459       7.7309      0.00000
    460       7.7739      0.00000
    461       7.7945      0.00000
    462       7.8508      0.00000
    463       7.8741      0.00000
    464       7.8953      0.00000
    465       7.9227      0.00000
    466       7.9477      0.00000
    467       7.9786      0.00000
    468       8.0158      0.00000
    469       8.0225      0.00000
    470       8.0674      0.00000
    471       8.1086      0.00000
    472       8.1131      0.00000
    473       8.1496      0.00000
    474       8.1639      0.00000
    475       8.1979      0.00000
    476       8.2176      0.00000
    477       8.2609      0.00000
    478       8.2860      0.00000
    479       8.3144      0.00000
    480       8.3476      0.00000
    481       8.3828      0.00000
    482       8.4109      0.00000
    483       8.4345      0.00000
    484       8.4611      0.00000
    485       8.4914      0.00000
    486       8.5145      0.00000
    487       8.5465      0.00000
    488       8.5783      0.00000
    489       8.5828      0.00000
    490       8.6139      0.00000
    491       8.6656      0.00000
    492       8.7106      0.00000
    493       8.7576      0.00000
    494       8.7803      0.00000
    495       8.8039      0.00000
    496       8.8452      0.00000
    497       8.8657      0.00000
    498       8.8885      0.00000
    499       8.9495      0.00000
    500       9.0017      0.00000
    501       9.0170      0.00000
    502       9.0687      0.00000
    503       9.1035      0.00000
    504       9.1347      0.00000
    505       9.1548      0.00000
    506       9.1855      0.00000
    507       9.2146      0.00000
    508       9.2240      0.00000
    509       9.2478      0.00000
    510       9.3129      0.00000
    511       9.3616      0.00000
    512       9.3743      0.00000
    513       9.4357      0.00000
    514       9.4570      0.00000
    515       9.4709      0.00000
    516       9.5108      0.00000
    517       9.5483      0.00000
    518       9.5963      0.00000
    519       9.6318      0.00000
    520       9.6808      0.00000
 Fermi energy:         1.9003447589

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9492      1.00000
      2    -140.9473      1.00000
      3    -140.2181      1.00000
      4    -138.7484      1.00000
      5    -138.6638      1.00000
      6    -137.8899      1.00000
      7    -136.6765      1.00000
      8    -136.2120      1.00000
      9    -113.6528      1.00000
     10    -107.2789      1.00000
     11    -107.0215      1.00000
     12    -106.7717      1.00000
     13    -106.5270      1.00000
     14    -106.4691      1.00000
     15    -106.3041      1.00000
     16    -106.2209      1.00000
     17    -106.1163      1.00000
     18    -105.9934      1.00000
     19    -105.9512      1.00000
     20    -105.5836      1.00000
     21    -104.9944      1.00000
     22    -104.8208      1.00000
     23    -104.7065      1.00000
     24     -95.1877      1.00000
     25     -95.1862      1.00000
     26     -95.1723      1.00000
     27     -95.1702      1.00000
     28     -95.1460      1.00000
     29     -95.1444      1.00000
     30     -94.4562      1.00000
     31     -94.4401      1.00000
     32     -94.4112      1.00000
     33     -93.0217      1.00000
     34     -92.9605      1.00000
     35     -92.9435      1.00000
     36     -92.9046      1.00000
     37     -92.8621      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
-79.961  15.998 -16.264  -0.032   0.059   0.039  -0.028   0.053
 15.998   3.732  -6.573   0.002  -0.011   0.000   0.002  -0.011
-16.264  -6.573  15.452  -0.003   0.013   0.004  -0.001  -0.002
 -0.032   0.002  -0.003 -73.029  -0.013  -0.027 -63.676  -0.010
  0.059  -0.011   0.013  -0.013 -73.068  -0.017  -0.010 -63.708
  0.039   0.000   0.004  -0.027  -0.017 -73.021  -0.025  -0.017
 -0.028   0.002  -0.001 -63.676  -0.010  -0.025 -55.574  -0.008
  0.053  -0.011  -0.002  -0.010 -63.708  -0.017  -0.008 -55.600
  0.033   0.002   0.007  -0.025  -0.017 -63.667  -0.022  -0.016
 -0.011   0.007  -0.005   8.728  -0.010   0.002   5.135  -0.010
  0.055   0.005  -0.054  -0.010   8.691   0.010  -0.010   5.107
 -0.008  -0.020   0.046   0.002   0.010   8.720   0.009   0.013
 -0.032  -0.004  -0.023   0.022  -0.001  -0.032   0.022  -0.001
 -0.013   0.005  -0.006   0.055  -0.026  -0.001   0.047  -0.023
 -0.029   0.008  -0.037   0.013   0.067  -0.010   0.013   0.060
 -0.021  -0.006   0.009  -0.001   0.023   0.057  -0.001   0.020
  0.006   0.003   0.005   0.018   0.001   0.018   0.013   0.001
  0.000  -0.005   0.070  -0.002   0.002  -0.002  -0.001   0.001
  0.016  -0.004  -0.007  -0.049   0.020   0.002  -0.046   0.017
  0.014  -0.010   0.054  -0.005  -0.044  -0.004  -0.005  -0.044
  0.002   0.003   0.026   0.002  -0.017  -0.049   0.001  -0.012
  0.006   0.000  -0.025  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.015  -0.021  -0.001   0.031  -0.024  -0.001
 -0.017  -0.002  -0.001   0.042  -0.009  -0.001   0.039  -0.007
 -0.009   0.018  -0.012  -0.004   0.024   0.019  -0.005   0.019
  0.014   0.010  -0.010  -0.001   0.006   0.037  -0.001   0.003
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.000
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.001   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.015   0.001  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.005  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.005   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.930  15.981 -16.278  -0.040   0.067   0.049  -0.035   0.057
 15.981   3.751  -6.509   0.008  -0.016  -0.005   0.007  -0.013
-16.278  -6.509  15.813  -0.020   0.000   0.039  -0.011   0.004
 -0.040   0.008  -0.020 -73.033  -0.006  -0.015 -63.681  -0.005
  0.067  -0.016   0.000  -0.006 -72.983  -0.013  -0.005 -63.646
  0.049  -0.005   0.039  -0.015  -0.013 -73.033  -0.020  -0.012
 -0.035   0.007  -0.011 -63.681  -0.005  -0.020 -55.576  -0.005
  0.057  -0.013   0.004  -0.005 -63.646  -0.012  -0.005 -55.553
  0.044  -0.006   0.020  -0.020  -0.012 -63.676  -0.023  -0.011
 -0.033  -0.001   0.021   8.670  -0.002   0.062   5.088  -0.002
  0.050   0.003   0.025  -0.002   8.766   0.004  -0.002   5.189
  0.032  -0.007  -0.047   0.062   0.004   8.630   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.001   0.001   0.057  -0.024   0.001   0.050  -0.020
  0.029  -0.034   0.040   0.020   0.084  -0.022   0.017   0.075
 -0.015  -0.003   0.000   0.001   0.014   0.060   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.004   0.002
 -0.041   0.015   0.089  -0.021  -0.001   0.030  -0.021  -0.001
  0.006  -0.001  -0.004  -0.050   0.020  -0.001  -0.042   0.018
 -0.073   0.018   0.068  -0.018  -0.062   0.017  -0.015  -0.054
  0.004  -0.000   0.017  -0.001  -0.011  -0.050  -0.001  -0.013
  0.016  -0.005  -0.028  -0.020  -0.000  -0.019  -0.017  -0.001
  0.096   0.049  -0.026   0.034   0.002  -0.020   0.030   0.002
 -0.005  -0.001  -0.000   0.022  -0.020   0.002   0.019  -0.018
  0.107   0.035  -0.012   0.019   0.021  -0.026   0.017   0.014
  0.007   0.010  -0.003   0.002   0.027   0.020   0.002   0.025
 -0.031  -0.015   0.006   0.033  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.011
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.001   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.002   0.001   0.004  -0.005   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.001   0.007   0.016   0.004   0.008   0.023
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.005  -0.007  -0.002   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.012  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.055  -0.000   0.056  -0.239   0.055  -0.060   0.256  -0.059   0.001  -0.007   0.003   0.204  -0.007   0.128   0.056
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.058  -0.358  -0.530  -0.062   0.383   0.015   0.002  -0.009   0.099  -0.067   0.024  -0.006
  0.001  -0.239   0.001   0.058   2.218  -0.205  -0.062  -0.250   0.220   0.002   0.009  -0.006   0.005  -0.014   0.060   0.023
  0.001   0.055  -0.003  -0.358  -0.205   2.811   0.383   0.220  -0.889  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.036
  0.001  -0.060  -0.001  -0.530  -0.062   0.383   0.592   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.073  -0.027   0.006
 -0.001   0.256  -0.001  -0.062  -0.250   0.220   0.066   0.290  -0.237  -0.002  -0.008   0.007  -0.006   0.015  -0.066  -0.025
 -0.001  -0.059   0.002   0.383   0.220  -0.889  -0.408  -0.237   0.977   0.010   0.007  -0.025   0.198   0.004   0.079   0.038
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.099   0.005  -0.182  -0.108  -0.006   0.198   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.007   0.000  -0.067  -0.014  -0.004   0.073   0.015   0.004  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.024   0.060  -0.073  -0.027  -0.066   0.079   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.056  -0.000  -0.006   0.023  -0.036   0.006  -0.025   0.038  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.162   0.004   0.015   0.176  -0.004  -0.017  -0.005   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.002  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.008   0.003   0.007  -0.008  -0.000  -0.000   0.000   0.002   0.002   0.003  -0.010
 -0.000   0.010   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   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  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.015   0.010  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.004  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.116  -0.304   0.378   0.127   0.330  -0.412  -0.004  -0.009   0.012  -0.135  -0.011  -0.146   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.080  -0.055  -0.056   0.091   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.304   0.001   0.052   0.149  -0.169  -0.056  -0.158   0.184   0.002   0.005  -0.005   0.032  -0.009   0.002   0.037
  0.000   0.378  -0.001  -0.080  -0.169   0.238   0.091   0.184  -0.264  -0.002  -0.005   0.007  -0.089  -0.007  -0.093  -0.030
  0.000   0.127  -0.000  -0.055  -0.056   0.091   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.081   0.045  -0.033   0.003
 -0.000   0.330  -0.001  -0.056  -0.158   0.184   0.060   0.167  -0.199  -0.002  -0.005   0.006  -0.035   0.010  -0.002  -0.040
 -0.000  -0.412   0.001   0.091   0.184  -0.264  -0.103  -0.199   0.292   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.081  -0.035   0.097   0.003   0.001  -0.003   0.019   0.006   0.025  -0.003
 -0.000  -0.011   0.000  -0.041  -0.009  -0.007   0.045   0.010   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.146   0.001   0.030   0.002  -0.093  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.021  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.030   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.006   0.053   0.014   0.006  -0.058  -0.000  -0.000   0.002  -0.004  -0.002  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.017  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
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  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0087
    FORNL :  cpu time      0.2971: real time      0.2978
    STRESS:  cpu time      2.7604: real time      2.7669
    FORCOR:  cpu time      0.4266: real time      0.4276
    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   991.34210   991.34210   991.34210
  Ewald    3151.24352  -411.76030 -6128.63411  -401.27957   -15.05650 -1811.58247
  Hartree 25740.86888 22750.38392 17715.97089  -392.30229    -6.38322 -1747.29167
  E(xc)   -4579.91692 -4579.89936 -4578.71959    -0.05959     0.19515    -0.29122
  Local  -44266.92206-37723.89198-26976.08425   790.74947    19.83705  3560.52208
  n-local   441.76031   427.04301   416.37848     1.56786    -1.69916     2.19500
  augment  3754.89532  3756.00864  3759.76945     1.05359     0.01225    -0.82107
  Kinetic 14765.52850 14790.02802 14799.51194     0.09065     2.94212    -2.69190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.20036    -0.74594    -0.46509    -0.17988    -0.15232     0.03875
  in kB      -0.83290    -0.51759    -0.32272    -0.12482    -0.10569     0.02689
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.03
      direct lattice vectors                 reciprocal lattice vectors
    13.898786472  0.138362778  0.032808308     0.071532143  0.041809409  0.000156886
    -6.826176176 11.679351990 -0.100669956    -0.000849079  0.085130774  0.000677851
     0.034600235 -0.112268118 14.143004303    -0.000171981  0.000508974  0.070710796

  length of vectors
    13.899513878 13.528269606 14.143492214     0.082854685  0.085137707  0.070712837


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.156E+03 0.469E+03   -.267E+03 0.154E+03 -.458E+03   0.374E+01 0.177E+01 -.101E+02
   0.199E+03 -.659E+02 0.327E+03   -.198E+03 0.702E+02 -.320E+03   -.124E+01 -.434E+01 -.704E+01
   -.594E+02 -.265E+03 -.210E+03   0.624E+02 0.274E+03 0.217E+03   -.301E+01 -.927E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.508E+00 -.238E+01 -.134E+01
   0.258E+03 0.189E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.184E+01 0.242E+01 0.184E+01
   -.283E+02 -.296E+03 -.221E+03   0.262E+02 0.296E+03 0.221E+03   0.213E+01 0.246E+00 -.210E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.190E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.124E+03 -.588E+03 -.256E+03   0.941E+01 -.360E+01 -.820E+01
   -.346E+02 0.333E+03 0.287E+03   0.353E+02 -.332E+03 -.285E+03   -.648E+00 -.656E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.473E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.735E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.505E+01
   -.266E+03 0.127E+01 -.280E+03   0.266E+03 -.470E+01 0.273E+03   0.417E+00 0.342E+01 0.729E+01
   0.292E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.356E+01 -.394E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.516E+01 -.122E+01 -.680E+00
   -.496E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.151E+01 0.286E+01 0.366E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.166E+01 0.600E+01 0.100E+00
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.472E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.273E+00 0.111E+01 0.562E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.834E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.746E+02   -.359E+03 0.254E+03 -.807E+02   0.655E+00 -.665E+01 0.601E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.141E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.612E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.447E+01 0.887E+00 0.406E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.595E+00 -.578E+01 0.518E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.493E+01 0.251E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.129E+03   -.441E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.297E+00 -.186E+00 -.297E+01
   0.191E+03 -.823E+02 0.817E+02   -.192E+03 0.828E+02 -.875E+02   0.995E+00 -.596E+00 0.590E+01
   -.723E+02 0.764E+02 -.862E+02   0.741E+02 -.746E+02 0.918E+02   -.188E+01 -.183E+01 -.585E+01
   -.130E+03 0.915E+02 -.143E+03   0.130E+03 -.910E+02 0.142E+03   0.253E+00 -.535E+00 0.123E+01
   -.537E+02 0.103E+03 -.112E+03   0.540E+02 -.104E+03 0.111E+03   -.144E+00 0.997E+00 0.167E+01
   0.713E+02 0.135E+03 0.564E+02   -.751E+02 -.135E+03 -.540E+02   0.398E+01 0.566E+00 -.261E+01
   -.934E+02 -.489E+02 0.839E+02   0.902E+02 0.532E+02 -.821E+02   0.340E+01 -.447E+01 -.186E+01
   -.126E+03 -.436E+02 0.102E+03   0.131E+03 0.412E+02 -.101E+03   -.556E+01 0.247E+01 -.109E+01
   -.171E+03 -.163E+03 0.498E+02   0.173E+03 0.165E+03 -.506E+02   -.168E+01 -.243E+01 0.788E+00
   0.622E+02 -.683E+02 0.129E+03   -.617E+02 0.626E+02 -.134E+03   -.466E+00 0.598E+01 0.511E+01
   0.868E+02 0.702E+02 -.432E+02   -.849E+02 -.714E+02 0.471E+02   -.194E+01 0.129E+01 -.408E+01
   -.105E+03 0.215E+03 -.165E+03   0.138E+03 -.217E+03 0.171E+03   -.337E+02 0.116E+01 -.595E+01
   -.202E+03 0.220E+03 -.946E+02   0.218E+03 -.236E+03 0.917E+02   -.167E+02 0.169E+02 0.289E+01
   0.632E+02 -.136E+03 -.254E+03   -.446E+02 0.146E+03 0.277E+03   -.186E+02 -.103E+02 -.234E+02
   -.105E+03 -.154E+03 0.316E+03   0.126E+03 0.149E+03 -.339E+03   -.214E+02 0.532E+01 0.227E+02
   0.223E+03 0.616E+02 0.296E+03   -.227E+03 -.494E+02 -.324E+03   0.427E+01 -.123E+02 0.276E+02
   0.273E+02 -.885E+02 -.365E+03   -.322E+01 0.101E+03 0.386E+03   -.242E+02 -.121E+02 -.213E+02
   -.106E+03 -.113E+03 0.273E+03   0.136E+03 0.951E+02 -.281E+03   -.302E+02 0.182E+02 0.793E+01
   -.900E+02 -.246E+03 -.234E+03   0.102E+03 0.263E+03 0.241E+03   -.121E+02 -.171E+02 -.633E+01
   0.180E+03 -.215E+03 0.142E+03   -.197E+03 0.232E+03 -.140E+03   0.175E+02 -.168E+02 -.199E+01
   -.156E+03 -.216E+00 0.202E+03   0.153E+03 0.127E+02 -.205E+03   0.305E+01 -.124E+02 0.333E+01
   -.162E+03 -.906E+02 -.319E+03   0.166E+03 0.778E+02 0.338E+03   -.381E+01 0.128E+02 -.190E+02
   0.115E+03 -.356E+02 0.346E+03   -.996E+02 0.193E+02 -.370E+03   -.157E+02 0.164E+02 0.243E+02
   0.807E+02 0.111E+03 -.296E+03   -.102E+03 -.955E+02 0.319E+03   0.215E+02 -.154E+02 -.235E+02
   -.257E+02 0.141E+03 0.262E+03   -.658E+00 -.153E+03 -.279E+03   0.264E+02 0.128E+02 0.173E+02
   0.480E+02 0.133E+03 -.398E+03   -.687E+02 -.125E+03 0.423E+03   0.208E+02 -.736E+01 -.250E+02
   -.193E+03 0.141E+03 0.282E+03   0.188E+03 -.155E+03 -.300E+03   0.458E+01 0.143E+02 0.179E+02
   0.118E+03 0.150E+03 -.309E+03   -.138E+03 -.140E+03 0.328E+03   0.206E+02 -.101E+02 -.196E+02
   -.641E+02 -.797E+02 0.330E+03   0.465E+02 0.696E+02 -.354E+03   0.177E+02 0.101E+02 0.247E+02
   -.803E+02 -.261E+03 -.229E+02   0.712E+02 0.272E+03 0.277E+02   0.909E+01 -.108E+02 -.475E+01
   -.690E+02 -.202E+03 -.111E+03   0.662E+02 0.208E+03 0.121E+03   0.281E+01 -.623E+01 -.976E+01
   0.365E+03 -.492E+02 0.234E+03   -.393E+03 0.356E+02 -.244E+03   0.281E+02 0.136E+02 0.975E+01
   -.145E+03 0.370E+03 -.300E+02   0.170E+03 -.387E+03 0.424E+02   -.255E+02 0.171E+02 -.124E+02
   -.365E+03 -.276E+03 -.422E+02   0.377E+03 0.301E+03 0.566E+02   -.117E+02 -.255E+02 -.144E+02
   0.361E+03 0.409E+02 0.562E+02   -.388E+03 -.640E+02 -.517E+02   0.268E+02 0.232E+02 -.451E+01
   -.195E+03 0.244E+03 0.170E+03   0.233E+03 -.249E+03 -.175E+03   -.378E+02 0.534E+01 0.523E+01
   0.463E+03 -.461E+02 -.182E+03   -.485E+03 0.448E+02 0.196E+03   0.218E+02 0.133E+01 -.134E+02
   -.952E+01 0.437E+03 -.123E+03   0.285E+02 -.455E+03 0.146E+03   -.190E+02 0.179E+02 -.235E+02
   0.806E+02 -.386E+03 0.218E+02   -.103E+03 0.402E+03 -.384E+02   0.227E+02 -.157E+02 0.166E+02
   -.369E+03 0.834E+02 0.286E+02   0.394E+03 -.704E+02 -.425E+02   -.255E+02 -.130E+02 0.139E+02
   0.244E+03 -.348E+03 -.675E+02   -.278E+03 0.363E+03 0.640E+02   0.347E+02 -.150E+02 0.355E+01
   0.473E+02 -.334E+03 0.134E+03   -.715E+02 0.347E+03 -.157E+03   0.243E+02 -.134E+02 0.235E+02
   -.330E+03 -.151E+03 -.236E+03   0.350E+03 0.183E+03 0.243E+03   -.195E+02 -.328E+02 -.686E+01
   -.372E+03 0.366E+02 -.625E+02   0.400E+03 -.177E+02 0.528E+02   -.276E+02 -.190E+02 0.965E+01
   0.327E+03 0.314E+03 -.141E+03   -.331E+03 -.346E+03 0.140E+03   0.410E+01 0.319E+02 0.125E+01
   0.524E+02 0.210E+03 0.128E+03   -.507E+02 -.216E+03 -.136E+03   -.169E+01 0.573E+01 0.797E+01
   0.241E+02 0.229E+03 0.184E+03   -.456E+02 -.223E+03 -.184E+03   0.217E+02 -.631E+01 0.147E+00
   -.955E+02 -.212E+03 -.387E+03   0.106E+03 0.220E+03 0.406E+03   -.107E+02 -.722E+01 -.199E+02
   -.745E+02 -.308E+03 -.376E+03   0.772E+02 0.322E+03 0.396E+03   -.269E+01 -.137E+02 -.203E+02
   0.175E+03 0.148E+03 -.289E+03   -.201E+03 -.131E+03 0.313E+03   0.270E+02 -.167E+02 -.240E+02
   -.841E+01 0.194E+03 0.300E+03   -.162E+02 -.203E+03 -.325E+03   0.247E+02 0.866E+01 0.245E+02
   -.309E+02 -.224E+03 0.377E+03   0.375E+02 0.223E+03 -.408E+03   -.672E+01 0.115E+01 0.308E+02
   0.373E+02 0.232E+03 -.452E+03   -.417E+02 -.230E+03 0.483E+03   0.444E+01 -.164E+01 -.316E+02
   0.546E+02 0.314E+03 0.404E+03   -.575E+02 -.328E+03 -.422E+03   0.283E+01 0.136E+02 0.176E+02
   0.268E+03 -.487E+01 -.276E+03   -.275E+03 -.193E+02 0.299E+03   0.626E+01 0.243E+02 -.231E+02
   -.132E+03 -.121E+03 0.347E+03   0.151E+03 0.975E+02 -.368E+03   -.190E+02 0.237E+02 0.209E+02
   -.306E+03 -.261E+03 0.354E+03   0.327E+03 0.252E+03 -.381E+03   -.216E+02 0.943E+01 0.273E+02
   0.469E+01 -.184E+03 -.406E+03   0.196E+02 0.188E+03 0.433E+03   -.243E+02 -.378E+01 -.269E+02
   0.108E+03 0.426E+03 0.458E+03   -.118E+03 -.439E+03 -.481E+03   0.102E+02 0.130E+02 0.225E+02
   0.220E+03 -.502E+02 0.276E+03   -.218E+03 0.749E+02 -.290E+03   -.270E+01 -.248E+02 0.142E+02
   -.177E+03 0.475E+02 -.319E+03   0.175E+03 -.699E+02 0.343E+03   0.133E+01 0.224E+02 -.242E+02
   0.359E+03 -.125E+03 0.269E+03   -.357E+03 0.151E+03 -.284E+03   -.104E+01 -.270E+02 0.142E+02
   0.178E+03 0.892E+02 0.355E+03   -.176E+03 -.779E+02 -.373E+03   -.274E+01 -.113E+02 0.185E+02
   -.169E+03 0.154E+02 -.315E+03   0.160E+03 -.395E+02 0.329E+03   0.892E+01 0.242E+02 -.142E+02
   -.274E+03 0.815E+02 -.318E+03   0.273E+03 -.106E+03 0.330E+03   0.982E+00 0.250E+02 -.120E+02
   0.183E+03 -.382E+03 0.174E+02   -.194E+03 0.403E+03 -.136E+02   0.105E+02 -.205E+02 -.386E+01
   0.158E+03 -.449E+03 0.554E+02   -.162E+03 0.471E+03 -.587E+02   0.480E+01 -.226E+02 0.331E+01
   0.756E+02 0.213E+03 -.418E+02   -.735E+02 -.221E+03 0.191E+02   -.209E+01 0.794E+01 0.227E+02
   -.127E+03 0.823E+01 -.197E+03   0.122E+03 -.105E+02 0.193E+03   0.549E+01 0.224E+01 0.406E+01
   0.163E+03 0.255E+03 -.146E+03   -.169E+03 -.253E+03 0.120E+03   0.559E+01 -.204E+01 0.258E+02
   0.340E+03 0.324E+03 0.109E+03   -.358E+03 -.338E+03 -.119E+03   0.181E+02 0.142E+02 0.105E+02
   -.321E+03 -.545E+02 -.281E+02   0.343E+03 0.662E+02 0.565E+01   -.220E+02 -.117E+02 0.225E+02
   -.405E+03 -.734E+02 -.102E+03   0.421E+03 0.856E+02 0.795E+02   -.157E+02 -.122E+02 0.226E+02
   0.114E+03 -.350E+03 -.117E+03   -.120E+03 0.367E+03 0.905E+02   0.575E+01 -.167E+02 0.267E+02
   0.310E+03 0.687E+02 0.495E+02   -.326E+03 -.818E+02 -.241E+02   0.164E+02 0.131E+02 -.255E+02
   -.879E+02 0.232E+03 0.335E+02   0.936E+02 -.238E+03 -.788E+01   -.573E+01 0.599E+01 -.257E+02
   0.384E+03 0.514E+02 0.112E+03   -.398E+03 -.592E+02 -.107E+03   0.147E+02 0.792E+01 -.518E+01
   0.308E+03 -.140E+02 0.621E+02   -.340E+03 0.154E+02 -.658E+02   0.321E+02 -.145E+01 0.372E+01
   -.262E+03 0.457E+03 -.713E+02   0.273E+03 -.481E+03 0.799E+02   -.105E+02 0.244E+02 -.866E+01
   -.217E+03 0.500E+03 -.104E+03   0.225E+03 -.521E+03 0.112E+03   -.811E+01 0.215E+02 -.813E+01
   -.181E+03 -.197E+03 0.837E+02   0.193E+03 0.200E+03 -.593E+02   -.125E+02 -.307E+01 -.245E+02
   -.172E+03 -.268E+03 0.822E+02   0.178E+03 0.285E+03 -.591E+02   -.613E+01 -.167E+02 -.232E+02
   -.109E+03 -.257E+03 -.257E+02   0.103E+03 0.253E+03 0.458E+02   0.528E+01 0.478E+01 -.202E+02
 -----------------------------------------------------------------------------------------------
   -.204E+02 -.109E+02 0.355E+02   0.341E-12 -.151E-11 -.789E-12   0.205E+02 0.108E+02 -.358E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93431      4.01212      3.24623        -0.002825     -0.045582      0.516827
     -1.32770      2.57170     12.48030        -0.046758     -0.024307     -0.019475
     12.29135      2.84773      1.43824        -0.044668     -0.046116      0.037910
      3.11596      7.69657      7.81375         0.007452      0.018711      0.007603
      4.02423      3.86529      6.26578        -0.044715      0.009223      0.036656
     -1.26835     10.38610     10.93970        -0.005256     -0.003193      0.100346
      5.21959      9.13004      1.39331         0.035076     -0.020954     -0.037849
      8.38012      1.34187      3.03118        -0.075532     -0.020407     -0.078081
      8.66632      8.88506     12.74465        -0.000215      0.025629      0.065425
     -3.75328     11.37813     12.79131         0.055148     -0.025470     -0.002970
      5.59738      8.82804     12.50426         0.011711      0.008442     -0.012101
      8.39073      9.17850      1.52566        -0.064857     -0.013857     -0.017675
      1.49918      2.70927      1.65050        -0.055205      0.016026     -0.121664
     -1.39950      5.14317      7.67601        -0.024769     -0.020159     -0.057243
      9.89020      4.12613      3.18580        -0.041490     -0.005620     -0.020547
      5.37895      1.32015      3.05118        -0.282351      0.080783     -0.006539
      1.71537      5.07578     10.98323        -0.073492      0.028461     -0.015509
      8.64503      1.15717      6.10188         0.066169      0.180574      0.251595
     -1.40172     10.49386      7.88303        -0.076706      0.043841     -0.063200
      5.33022      6.71446      3.21541         0.016771      0.011579     -0.114274
      1.75577     10.46361     10.92857        -0.011610     -0.004847      0.007611
     -2.77003      7.76570     10.82962         0.030706     -0.003458     -0.025596
      8.57518      6.48187      6.40581        -0.078741      0.035161     -0.080247
     -1.36586      5.07040     10.89756        -0.013588      0.015450      0.079564
      5.58156      1.34468      6.28266        -0.018699     -0.024052     -0.039995
      5.51175      6.57817      6.42812        -0.029428      0.013440     -0.006121
     -2.96081      7.74182      7.69483         0.001754     -0.035860      0.018601
      3.72846      3.98564      3.14807         0.114752     -0.042981     -0.155374
      3.20260      7.75147     10.97911        -0.001061      0.060927     -0.027137
     10.19096      3.92600      6.30896        -0.012388     -0.093222     -0.001229
      3.00849      0.03253      1.81239         0.096658     -0.016257     -0.010914
      1.69341      5.04937      7.73008         0.017430     -0.076593     -0.019008
      1.71817     10.31225      7.71083         0.021966      0.033725      0.036273
      1.76128      2.50027     12.60890         0.033686     -0.040238      0.031475
      8.38069      6.70511      3.19736         0.012830     -0.042441      0.027699
     11.03545      0.01127     12.41497         0.048596      0.002610      0.017991
     10.76686      0.23413      1.27976         0.011284      0.063255      0.009830
     11.96312      1.17284      1.42712        -0.078130     -0.039408      0.019610
     -1.37060      8.76541     10.77148         0.002262      0.001168     -0.020460
      0.05120      5.27279     11.43501         0.054364     -0.004492     -0.004721
     -1.92707      6.70859      7.16515        -0.024958      0.017030     -0.006801
      2.25714      6.42675      7.24223        -0.025800     -0.012456     -0.005618
      7.02742      1.54802      6.70471        -0.034672     -0.032930     -0.030614
      5.18995     10.57766     12.19307         0.020545     -0.049802     -0.011841
      6.71133      9.61874      1.60779         0.091150      0.039758      0.001763
     -5.13025     10.36948     12.83524        -0.007763     -0.038960      0.004114
      8.61385      2.94488      3.03801        -0.027112      0.127025     -0.056201
      4.89838      5.16592      6.70161        -0.015429      0.024208      0.007003
      4.57296      2.85876      2.56414         0.059909      0.093480      0.117514
      2.34210      8.88771     11.47237         0.021782     -0.023864      0.003655
      0.26513     10.07935      7.37087         0.027716     -0.011154     -0.008074
      9.19930      4.93159      6.92025         0.019017     -0.005496      0.015822
      0.23951      2.28274     12.21239        -0.007733     -0.018471     -0.034437
      2.05075      1.17796      2.19380         0.031448     -0.135440      0.042198
      6.96030      6.42229      2.63986        -0.012543     -0.059994      0.026723
     11.16135      3.57710      2.21808         0.014388      0.000679      0.009577
     -2.36892     10.94085     11.94044         0.006403     -0.015386     -0.025025
     -1.86978      3.67691     11.42528         0.022580     -0.029628      0.009813
     11.53344      4.01296      7.04491         0.032065      0.034352      0.005698
      4.64808      7.54377      7.30893         0.046910     -0.029595     -0.054980
      4.95872      0.10996      6.87764         0.011783     -0.001183      0.004974
      4.66034      7.93929     11.27271         0.004048     -0.003621     -0.011179
      4.68466      8.11472      2.50390        -0.016126      0.045739      0.009228
      4.22698      0.07353      2.74151        -0.011680      0.002584     -0.013666
     -4.26609      7.60742      6.89500         0.011429     -0.007341     -0.000656
      2.27808      3.65290     11.75383         0.010436     -0.007231     -0.019917
      2.31078      3.92516      2.62259         0.094310     -0.019272      0.023662
      3.00341     11.62353     11.42885        -0.064622     -0.019955     -0.052170
      8.80180      8.11410      2.88751        -0.038456      0.020174     -0.029166
      2.34327     11.47959      6.98337        -0.036860     -0.036850     -0.021363
      2.60307      3.97135      7.08833         0.001780      0.057744     -0.022119
     -4.12549      8.19380     11.70471         0.015196      0.005722     -0.001846
      9.51085      0.75677      1.92874         0.056267     -0.036567     -0.023791
     -0.16113      2.87909      1.97464         0.033888     -0.025720      0.017995
      0.21328     10.79091     11.47529         0.017530     -0.007172      0.000384
     -2.30019      6.12230     11.39063         0.019223     -0.024653     -0.013812
      0.30040      4.89782      7.19563         0.040927      0.017186      0.000437
      2.50479      9.03506      7.18126        -0.030053      0.008397      0.002899
      4.76230      2.57397      6.86487         0.008618     -0.013472     -0.036805
      7.20176      8.50557     12.17120        -0.012431      0.015284     -0.035495
      4.25625     10.53516      1.67449        -0.066498      0.067487      0.004123
      2.49845      1.26211     12.24018        -0.022754      0.031084     -0.022785
      9.33190      5.67089      2.60233         0.060690      0.026268      0.014393
      6.89839      6.63329      6.99829         0.035950     -0.006834     -0.027961
      6.94342      1.00163      2.43816         0.119126      0.004032     -0.036138
     -2.40433      9.13367      7.45680         0.007046      0.011879      0.002827
      2.68632      6.41599     11.47605        -0.011814     -0.027388      0.029083
      4.25817      5.37324      2.88587         0.035563     -0.022748     -0.000531
     11.74093      1.35309     12.14122         0.051392      0.061009     -0.006485
     -4.52465     10.40366      1.92730         0.026316      0.046682     -0.010277
      9.67051      2.50975      6.49055        -0.074987     -0.079177     -0.017360
     -1.65147      3.00512     13.96719         0.029608     -0.026719     -0.081415
     -1.44841     11.05103      9.46616         0.010489      0.026567     -0.026246
     -1.32039      4.93683      9.38845         0.007197      0.014358      0.003166
      3.05468      7.68222      9.40248        -0.019880     -0.009092      0.040876
      5.41048      1.39700      4.79391         0.015281     -0.023034      0.100769
      4.88340      8.57027     14.04813         0.010536      0.021263     -0.049554
      3.50213      0.25611      0.39009        -0.023536      0.005619      0.021732
     10.42743      4.26668      4.84349        -0.014397     -0.027562      0.022664
      5.33644      6.95666      4.99112        -0.021743     -0.000904      0.049455
     -3.25116      7.43437      9.14819         0.010230      0.000288     -0.036319
      1.82071      4.94749      9.22581        -0.004363      0.018587     -0.010747
      3.61624      3.78691      4.72060        -0.014628      0.040007      0.047191
     10.42582      0.09143     13.88465        -0.006498     -0.004105      0.068462
      8.82055      8.37363      0.08544        -0.018092      0.016484     -0.028432
      8.70442      0.70267      4.45665        -0.006540      0.019083     -0.143187
      1.99749     10.39978      9.19087        -0.023103     -0.015486     -0.050753
      1.81659      2.88623     14.07499        -0.025619     -0.031871      0.040083
      8.33451      6.52250      4.71445         0.025786      0.021580      0.008399
 -----------------------------------------------------------------------------------
    total drift:                                0.066034     -0.126056     -0.302902


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33452123 eV

  energy  without entropy=    -1005.33452123  energy(sigma->0) =    -1005.33452123
 
 d Force = 0.1066066E-06[ 0.106E-06, 0.108E-06]  d Energy =-0.5563663E-05 0.567E-05
 d Force =-0.2391059E-03[-0.239E-03,-0.239E-03]  d Ewald  =-0.2372272E-03-0.188E-05


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


    POTLOK:  cpu time      2.2822: real time      2.2876


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


 stress matrix after NEB project (eV)
     -1.20036     -0.18012      0.03875
     -0.17988     -0.74594     -0.15247
      0.03815     -0.15232     -0.46509
  FORCES: max atom, RMS     0.518841    0.094444
  FORCE total and by dimension    0.986028    0.516827
  Stress total and by dimension    1.525714    1.200355


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


    WAVPRE:  cpu time      0.0195: real time      0.0198
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46613.84 KBytes
  max/ min on nodes  :       1743.97       1027.15

    ORTHCH:  cpu time      0.1909: real time      0.1914
    POTLOK:  cpu time      2.2934: real time      2.2988
    EDDIAG:  cpu time      0.5090: real time      0.5102
     LOOP+:  cpu time     27.8814: real time     27.9538


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    TRIAL :  cpu time      1.7322: real time      1.7363
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7395: real time      1.7436

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.3548063E-05  (-0.1622358E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119505 magnetization       0.0269926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209723
  Ewald energy   TEWEN  =     -3388.80517159
  -Hartree energ DENC   =    -66207.22373970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35896294
  PAW double counting   =     84682.85651090   -92116.44194181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.69808712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452755 eV

  energy without entropy =    -1005.33452755  energy(sigma->0) =    -1005.33452755


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




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


    TRIAL :  cpu time      2.0292: real time      2.0340
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0302: real time      2.0354

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.2212182E-06  (-0.2200683E-06)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119505 magnetization       0.0269926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209723
  Ewald energy   TEWEN  =     -3388.80517159
  -Hartree energ DENC   =    -66207.22373970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35896294
  PAW double counting   =     84682.85651090   -92116.44194181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.69808735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452777 eV

  energy without entropy =    -1005.33452777  energy(sigma->0) =    -1005.33452777


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




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


    TRIAL :  cpu time      1.6442: real time      1.6481
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.6495

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.8223287E-07  (-0.8359293E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119505 magnetization       0.0269926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209723
  Ewald energy   TEWEN  =     -3388.80517159
  -Hartree energ DENC   =    -66207.22373970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35896294
  PAW double counting   =     84682.85651090   -92116.44194181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.69808743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452785 eV

  energy without entropy =    -1005.33452785  energy(sigma->0) =    -1005.33452785


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      1.6774: real time      1.6814
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6785: real time      1.6828

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.5919719E-07  (-0.5809346E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119505 magnetization       0.0269926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209723
  Ewald energy   TEWEN  =     -3388.80517159
  -Hartree energ DENC   =    -66207.22373970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35896294
  PAW double counting   =     84682.85651090   -92116.44194181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.69808749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452791 eV

  energy without entropy =    -1005.33452791  energy(sigma->0) =    -1005.33452791


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6193: real time      1.6231
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      1.7852: real time      1.7898

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.4422327E-07  (-0.4452345E-07)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2125418 magnetization       0.0269511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209723
  Ewald energy   TEWEN  =     -3388.80517159
  -Hartree energ DENC   =    -66207.22373970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35896294
  PAW double counting   =     84682.85651090   -92116.44194181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.69808753
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33452796 eV

  energy without entropy =    -1005.33452796  energy(sigma->0) =    -1005.33452796


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4887
    SETDIJ:  cpu time      1.7717: real time      1.7759
    TRIAL :  cpu time      1.9491: real time      1.9540
    CORREC:  cpu time      3.1629: real time      3.1706
    EDDIAG:  cpu time      0.5128: real time      0.5140
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      8.0270: real time      8.0467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9628464E-05  (-0.4622935E-05)
 number of electron     770.9999887 magnetization       1.0000000
 augmentation part      164.2119947 magnetization       0.0269387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.34209723
  Ewald energy   TEWEN  =     -3388.80517159
  -Hartree energ DENC   =    -66207.57814629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36608350
  PAW double counting   =     84683.28066326   -92116.90583284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.31105320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.33451833 eV

  energy without entropy =    -1005.33451833  energy(sigma->0) =    -1005.33451833


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


  average scaling for gradient   0.9201


 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 -86.4191       2 -54.2684       3 -52.8173       4 -55.0011       5 -54.9884
       6 -50.7426       7 -51.9597       8 -52.7249       9 -50.2798      10-103.8836
      11-104.7604      12-103.9983      13-105.2938      14-106.1979      15-105.1271
      16-105.3967      17-106.4551      18-105.7014      19-105.1699      20-105.6428
      21-105.4850      22-104.1714      23-105.9479      24 -85.3715      25 -85.3539
      26 -86.3690      27 -84.6376      28 -85.4947      29 -85.6018      30 -84.9221
      31 -83.9428      32 -86.6281      33 -85.5307      34 -85.2192      35 -84.4857
      36 -86.1285      37 -86.3583      38-126.5035      39-122.8879      40-125.6929
      41-125.1294      42-127.4424      43-125.4735      44-125.7020      45-123.3724
      46-122.4874      47-124.7810      48-127.2596      49-125.4917      50-125.5601
      51-125.4821      52-125.2044      53-126.4024      54-124.4791      55-125.0711
      56-124.2184      57-122.6790      58-126.4216      59-125.2406      60-127.1756
      61-125.2461      62-125.3726      63-123.7251      64-124.3154      65-124.9962
      66-125.5232      67-125.2578      68-125.8454      69-124.3802      70-125.5168
      71-127.2325      72-122.5460      73-126.5213      74-124.1783      75-123.1255
      76-125.0024      77-126.3619      78-126.7792      79-126.6412      80-122.6811
      81-126.1816      82-124.8145      83-124.7626      84-126.0963      85-124.0985
      86-124.9193      87-125.8304      88-125.5157      89-126.9214      90-124.1625
      91-125.2124      92-125.6676      93-123.0271      94-125.7118      95-126.9957
      96-125.3899      97-123.6371      98-124.1023      99-125.1008     100-126.1054
     101-124.5770     102-126.5933     103-126.8252     104-127.4011     105-122.2933
     106-124.2863     107-125.6196     108-125.3955     109-125.0238
 
 
 
 E-fermi :   1.9004     XC(G=0):  -6.6193     alpha+bet : -6.0904

 Fermi energy:         1.9004331091

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9496      1.00000
      2    -140.9463      1.00000
      3    -140.2182      1.00000
      4    -138.7485      1.00000
      5    -138.6633      1.00000
      6    -137.8901      1.00000
      7    -136.6765      1.00000
      8    -136.2121      1.00000
      9    -113.7594      1.00000
     10    -107.2789      1.00000
     11    -107.0222      1.00000
     12    -106.7713      1.00000
     13    -106.5266      1.00000
     14    -106.4694      1.00000
     15    -106.3042      1.00000
     16    -106.2201      1.00000
     17    -106.1168      1.00000
     18    -105.9938      1.00000
     19    -105.9507      1.00000
     20    -105.5838      1.00000
     21    -104.9946      1.00000
     22    -104.8212      1.00000
     23    -104.7065      1.00000
     24     -95.1881      1.00000
     25     -95.1852      1.00000
     26     -95.1728      1.00000
     27     -95.1691      1.00000
     28     -95.1449      1.00000
     29     -95.1448      1.00000
     30     -94.4563      1.00000
     31     -94.4401      1.00000
     32     -94.4112      1.00000
     33     -93.0219      1.00000
     34     -92.9607      1.00000
     35     -92.9430      1.00000
     36     -92.9048      1.00000
     37     -92.8621      1.00000
     38     -92.8333      1.00000
     39     -92.1851      1.00000
     40     -92.0712      1.00000
     41     -92.0650      1.00000
     42     -90.9012      1.00000
     43     -90.8920      1.00000
     44     -90.8818      1.00000
     45     -90.4323      1.00000
     46     -90.4272      1.00000
     47     -90.4170      1.00000
     48     -69.6918      1.00000
     49     -69.6749      1.00000
     50     -69.6374      1.00000
     51     -67.0377      1.00000
     52     -67.0021      1.00000
     53     -66.9842      1.00000
     54     -66.7823      1.00000
     55     -66.7381      1.00000
     56     -66.7327      1.00000
     57     -66.5269      1.00000
     58     -66.4960      1.00000
     59     -66.4779      1.00000
     60     -66.2793      1.00000
     61     -66.2578      1.00000
     62     -66.2402      1.00000
     63     -66.2281      1.00000
     64     -66.1991      1.00000
     65     -66.1540      1.00000
     66     -66.0663      1.00000
     67     -66.0611      1.00000
     68     -65.9928      1.00000
     69     -65.9719      1.00000
     70     -65.9525      1.00000
     71     -65.9013      1.00000
     72     -65.8624      1.00000
     73     -65.8527      1.00000
     74     -65.8218      1.00000
     75     -65.7576      1.00000
     76     -65.7316      1.00000
     77     -65.6918      1.00000
     78     -65.6813      1.00000
     79     -65.6761      1.00000
     80     -65.6647      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7677      1.00000
     85     -64.7327      1.00000
     86     -64.6672      1.00000
     87     -64.5882      1.00000
     88     -64.5490      1.00000
     89     -64.5112      1.00000
     90     -64.4814      1.00000
     91     -64.4378      1.00000
     92     -64.3838      1.00000
     93     -26.1201      1.00000
     94     -26.0538      1.00000
     95     -25.6934      1.00000
     96     -25.2114      1.00000
     97     -25.0679      1.00000
     98     -24.9845      1.00000
     99     -24.9060      1.00000
    100     -24.8654      1.00000
    101     -24.7296      1.00000
    102     -24.5634      1.00000
    103     -24.2428      1.00000
    104     -24.1957      1.00000
    105     -23.8874      1.00000
    106     -23.8644      1.00000
    107     -23.7966      1.00000
    108     -23.7517      1.00000
    109     -23.6732      1.00000
    110     -23.4000      1.00000
    111     -23.3419      1.00000
    112     -23.2918      1.00000
    113     -23.2032      1.00000
    114     -23.1623      1.00000
    115     -23.1501      1.00000
    116     -23.1100      1.00000
    117     -23.0097      1.00000
    118     -22.9528      1.00000
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    519       9.6317      0.00000
    520       9.6805      0.00000
 Fermi energy:         1.9004331091

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9496      1.00000
      2    -140.9460      1.00000
      3    -140.2182      1.00000
      4    -138.7485      1.00000
      5    -138.6631      1.00000
      6    -137.8900      1.00000
      7    -136.6765      1.00000
      8    -136.2121      1.00000
      9    -113.7325      1.00000
     10    -107.2789      1.00000
     11    -107.0222      1.00000
     12    -106.7712      1.00000
     13    -106.5266      1.00000
     14    -106.4691      1.00000
     15    -106.3042      1.00000
     16    -106.2200      1.00000
     17    -106.1167      1.00000
     18    -105.9938      1.00000
     19    -105.9506      1.00000
     20    -105.5838      1.00000
     21    -104.9945      1.00000
     22    -104.8212      1.00000
     23    -104.7065      1.00000
     24     -95.1881      1.00000
     25     -95.1849      1.00000
     26     -95.1727      1.00000
     27     -95.1688      1.00000
     28     -95.1448      1.00000
     29     -95.1447      1.00000
     30     -94.4563      1.00000
     31     -94.4401      1.00000
     32     -94.4112      1.00000
     33     -93.0218      1.00000
     34     -92.9606      1.00000
     35     -92.9427      1.00000
     36     -92.9047      1.00000
     37     -92.8614      1.00000
     38     -92.8328      1.00000
     39     -92.1851      1.00000
     40     -92.0712      1.00000
     41     -92.0650      1.00000
     42     -90.9012      1.00000
     43     -90.8920      1.00000
     44     -90.8818      1.00000
     45     -90.4323      1.00000
     46     -90.4272      1.00000
     47     -90.4169      1.00000
     48     -69.6676      1.00000
     49     -69.6537      1.00000
     50     -69.5675      1.00000
     51     -67.0377      1.00000
     52     -67.0021      1.00000
     53     -66.9842      1.00000
     54     -66.7823      1.00000
     55     -66.7381      1.00000
     56     -66.7327      1.00000
     57     -66.5269      1.00000
     58     -66.4960      1.00000
     59     -66.4778      1.00000
     60     -66.2792      1.00000
     61     -66.2578      1.00000
     62     -66.2402      1.00000
     63     -66.2281      1.00000
     64     -66.1989      1.00000
     65     -66.1526      1.00000
     66     -66.0663      1.00000
     67     -66.0611      1.00000
     68     -65.9928      1.00000
     69     -65.9718      1.00000
     70     -65.9521      1.00000
     71     -65.9011      1.00000
     72     -65.8623      1.00000
     73     -65.8527      1.00000
     74     -65.8217      1.00000
     75     -65.7575      1.00000
     76     -65.7316      1.00000
     77     -65.6917      1.00000
     78     -65.6812      1.00000
     79     -65.6761      1.00000
     80     -65.6644      1.00000
     81     -65.3644      1.00000
     82     -65.3238      1.00000
     83     -65.2455      1.00000
     84     -64.7677      1.00000
     85     -64.7327      1.00000
     86     -64.6672      1.00000
     87     -64.5882      1.00000
     88     -64.5489      1.00000
     89     -64.5112      1.00000
     90     -64.4814      1.00000
     91     -64.4378      1.00000
     92     -64.3838      1.00000
     93     -26.1183      1.00000
     94     -26.0531      1.00000
     95     -25.6887      1.00000
     96     -25.2100      1.00000
     97     -25.0673      1.00000
     98     -24.9748      1.00000
     99     -24.9057      1.00000
    100     -24.8652      1.00000
    101     -24.7158      1.00000
    102     -24.5632      1.00000
    103     -24.2388      1.00000
    104     -24.1942      1.00000
    105     -23.8820      1.00000
    106     -23.8539      1.00000
    107     -23.7961      1.00000
    108     -23.7465      1.00000
    109     -23.6706      1.00000
    110     -23.3974      1.00000
    111     -23.3409      1.00000
    112     -23.2871      1.00000
    113     -23.2022      1.00000
    114     -23.1608      1.00000
    115     -23.1498      1.00000
    116     -23.1086      1.00000
    117     -22.9955      1.00000
    118     -22.9481      1.00000
    119     -22.8739      1.00000
    120     -22.8176      1.00000
    121     -22.8050      1.00000
    122     -22.5985      1.00000
    123     -22.5383      1.00000
    124     -22.4256      1.00000
    125     -22.3538      1.00000
    126     -22.2689      1.00000
    127     -22.2450      1.00000
    128     -22.2065      1.00000
    129     -22.1581      1.00000
    130     -22.1058      1.00000
    131     -22.0749      1.00000
    132     -22.0186      1.00000
    133     -21.9637      1.00000
    134     -21.9464      1.00000
    135     -21.9008      1.00000
    136     -21.8291      1.00000
    137     -21.7916      1.00000
    138     -21.7474      1.00000
    139     -21.7235      1.00000
    140     -21.5515      1.00000
    141     -21.5244      1.00000
    142     -21.4958      1.00000
    143     -21.4729      1.00000
    144     -21.3874      1.00000
    145     -21.2619      1.00000
    146     -21.2486      1.00000
    147     -21.0201      1.00000
    148     -20.9195      1.00000
    149     -20.8685      1.00000
    150     -20.7616      1.00000
    151     -20.6735      1.00000
    152     -20.6250      1.00000
    153     -20.4372      1.00000
    154     -20.3626      1.00000
    155     -20.3003      1.00000
    156     -19.9344      1.00000
    157     -19.8391      1.00000
    158     -19.6031      1.00000
    159     -19.2257      1.00000
    160     -19.0584      1.00000
    161     -18.9075      1.00000
    162     -18.7700      1.00000
    163     -18.6290      1.00000
    164     -18.4677      1.00000
    165     -14.6499      1.00000
    166     -14.5552      1.00000
    167     -13.7498      1.00000
    168     -13.4734      1.00000
    169     -13.3811      1.00000
    170     -12.7501      1.00000
    171     -12.5423      1.00000
    172     -12.4325      1.00000
    173     -12.3890      1.00000
    174     -12.1469      1.00000
    175     -11.7920      1.00000
    176     -11.7082      1.00000
    177     -11.5945      1.00000
    178     -11.3585      1.00000
    179     -11.3032      1.00000
    180     -11.2040      1.00000
    181     -11.1625      1.00000
    182     -11.0117      1.00000
    183     -10.7662      1.00000
    184     -10.7129      1.00000
    185     -10.5671      1.00000
    186     -10.4964      1.00000
    187     -10.3347      1.00000
    188     -10.2396      1.00000
    189     -10.1025      1.00000
    190     -10.0677      1.00000
    191      -9.9213      1.00000
    192      -9.8842      1.00000
    193      -9.8153      1.00000
    194      -9.7756      1.00000
    195      -9.7427      1.00000
    196      -9.6846      1.00000
    197      -9.6076      1.00000
    198      -9.4888      1.00000
    199      -9.3814      1.00000
    200      -9.3243      1.00000
    201      -9.2153      1.00000
    202      -9.1080      1.00000
    203      -9.0420      1.00000
    204      -8.9294      1.00000
    205      -8.9063      1.00000
    206      -8.8385      1.00000
    207      -8.8226      1.00000
    208      -8.7489      1.00000
    209      -8.6975      1.00000
    210      -8.6343      1.00000
    211      -8.5573      1.00000
    212      -8.5316      1.00000
    213      -8.4760      1.00000
    214      -8.4384      1.00000
    215      -8.3741      1.00000
    216      -8.3085      1.00000
    217      -8.2658      1.00000
    218      -8.1173      1.00000
    219      -8.0513      1.00000
    220      -8.0113      1.00000
    221      -8.0106      1.00000
    222      -7.9535      1.00000
    223      -7.8197      1.00000
    224      -7.7593      1.00000
    225      -7.6726      1.00000
    226      -7.6565      1.00000
    227      -7.5964      1.00000
    228      -7.5143      1.00000
    229      -7.4417      1.00000
    230      -7.4062      1.00000
    231      -7.3541      1.00000
    232      -7.3282      1.00000
    233      -7.3148      1.00000
    234      -7.1871      1.00000
    235      -7.1784      1.00000
    236      -7.1514      1.00000
    237      -7.0854      1.00000
    238      -7.0133      1.00000
    239      -6.9516      1.00000
    240      -6.8886      1.00000
    241      -6.8210      1.00000
    242      -6.7605      1.00000
    243      -6.7430      1.00000
    244      -6.7117      1.00000
    245      -6.6896      1.00000
    246      -6.6428      1.00000
    247      -6.6156      1.00000
    248      -6.5857      1.00000
    249      -6.5314      1.00000
    250      -6.4708      1.00000
    251      -6.4206      1.00000
    252      -6.3548      1.00000
    253      -6.2982      1.00000
    254      -6.2485      1.00000
    255      -6.2435      1.00000
    256      -6.2065      1.00000
    257      -6.1721      1.00000
    258      -6.1606      1.00000
    259      -6.1089      1.00000
    260      -6.0671      1.00000
    261      -6.0509      1.00000
    262      -6.0160      1.00000
    263      -6.0031      1.00000
    264      -5.9627      1.00000
    265      -5.9537      1.00000
    266      -5.9228      1.00000
    267      -5.8710      1.00000
    268      -5.8603      1.00000
    269      -5.8291      1.00000
    270      -5.8022      1.00000
    271      -5.7580      1.00000
    272      -5.7234      1.00000
    273      -5.7027      1.00000
    274      -5.6832      1.00000
    275      -5.6539      1.00000
    276      -5.6013      1.00000
    277      -5.5761      1.00000
    278      -5.5591      1.00000
    279      -5.5104      1.00000
    280      -5.5068      1.00000
    281      -5.4821      1.00000
    282      -5.4284      1.00000
    283      -5.4201      1.00000
    284      -5.3747      1.00000
    285      -5.3454      1.00000
    286      -5.3056      1.00000
    287      -5.2839      1.00000
    288      -5.2628      1.00000
    289      -5.2401      1.00000
    290      -5.2324      1.00000
    291      -5.2024      1.00000
    292      -5.1941      1.00000
    293      -5.1672      1.00000
    294      -5.1485      1.00000
    295      -5.1157      1.00000
    296      -5.0918      1.00000
    297      -5.0472      1.00000
    298      -5.0233      1.00000
    299      -4.9929      1.00000
    300      -4.9868      1.00000
    301      -4.9706      1.00000
    302      -4.9465      1.00000
    303      -4.9224      1.00000
    304      -4.8834      1.00000
    305      -4.8757      1.00000
    306      -4.8426      1.00000
    307      -4.8166      1.00000
    308      -4.7585      1.00000
    309      -4.7017      1.00000
    310      -4.6804      1.00000
    311      -4.6542      1.00000
    312      -4.6060      1.00000
    313      -4.5992      1.00000
    314      -4.5805      1.00000
    315      -4.5388      1.00000
    316      -4.5213      1.00000
    317      -4.4779      1.00000
    318      -4.4668      1.00000
    319      -4.4449      1.00000
    320      -4.4061      1.00000
    321      -4.3796      1.00000
    322      -4.3550      1.00000
    323      -4.2917      1.00000
    324      -4.2785      1.00000
    325      -4.2343      1.00000
    326      -4.2142      1.00000
    327      -4.1818      1.00000
    328      -4.1613      1.00000
    329      -4.1455      1.00000
    330      -4.1144      1.00000
    331      -4.0455      1.00000
    332      -4.0089      1.00000
    333      -3.9606      1.00000
    334      -3.9242      1.00000
    335      -3.9167      1.00000
    336      -3.8420      1.00000
    337      -3.8287      1.00000
    338      -3.8242      1.00000
    339      -3.8000      1.00000
    340      -3.7803      1.00000
    341      -3.7629      1.00000
    342      -3.7435      1.00000
    343      -3.7082      1.00000
    344      -3.6568      1.00000
    345      -3.6046      1.00000
    346      -3.5773      1.00000
    347      -3.5546      1.00000
    348      -3.5352      1.00000
    349      -3.4846      1.00000
    350      -3.3457      1.00000
    351      -3.3388      1.00000
    352      -3.3134      1.00000
    353      -3.2925      1.00000
    354      -3.2612      1.00000
    355      -3.2438      1.00000
    356      -3.2231      1.00000
    357      -3.1828      1.00000
    358      -3.1263      1.00000
    359      -3.0832      1.00000
    360      -3.0458      1.00000
    361      -2.9517      1.00000
    362      -2.9098      1.00000
    363      -2.8641      1.00000
    364      -2.8460      1.00000
    365      -2.7691      1.00000
    366      -2.7606      1.00000
    367      -2.6900      1.00000
    368      -2.6720      1.00000
    369      -2.5568      1.00000
    370      -2.5180      1.00000
    371      -2.4680      1.00000
    372      -2.3170      1.00000
    373      -2.2899      1.00000
    374      -2.1546      1.00000
    375      -1.8069      1.00000
    376      -1.6960      1.00000
    377      -1.6544      1.00000
    378      -1.4463      1.00000
    379      -1.2753      1.00000
    380      -1.1299      1.00000
    381      -0.1976      1.00000
    382      -0.1928      1.00000
    383      -0.1463      1.00000
    384      -0.0474      1.00000
    385       0.1055      1.00000
    386       2.5169      0.00000
    387       3.3965      0.00000
    388       4.0473      0.00000
    389       4.4705      0.00000
    390       4.5386      0.00000
    391       4.5884      0.00000
    392       4.7066      0.00000
    393       4.7698      0.00000
    394       5.0363      0.00000
    395       5.1121      0.00000
    396       5.1913      0.00000
    397       5.2311      0.00000
    398       5.3568      0.00000
    399       5.3925      0.00000
    400       5.4644      0.00000
    401       5.5400      0.00000
    402       5.5431      0.00000
    403       5.6347      0.00000
    404       5.6891      0.00000
    405       5.7516      0.00000
    406       5.7733      0.00000
    407       5.7986      0.00000
    408       5.8627      0.00000
    409       5.9604      0.00000
    410       5.9828      0.00000
    411       6.0343      0.00000
    412       6.0559      0.00000
    413       6.1324      0.00000
    414       6.1793      0.00000
    415       6.3015      0.00000
    416       6.3103      0.00000
    417       6.3348      0.00000
    418       6.3633      0.00000
    419       6.4001      0.00000
    420       6.4280      0.00000
    421       6.4525      0.00000
    422       6.5146      0.00000
    423       6.5870      0.00000
    424       6.6189      0.00000
    425       6.6533      0.00000
    426       6.6560      0.00000
    427       6.7763      0.00000
    428       6.8147      0.00000
    429       6.8211      0.00000
    430       6.8496      0.00000
    431       6.8793      0.00000
    432       6.9359      0.00000
    433       7.0187      0.00000
    434       7.0226      0.00000
    435       7.0638      0.00000
    436       7.1100      0.00000
    437       7.1427      0.00000
    438       7.1552      0.00000
    439       7.1861      0.00000
    440       7.2372      0.00000
    441       7.2697      0.00000
    442       7.2975      0.00000
    443       7.3064      0.00000
    444       7.3132      0.00000
    445       7.3735      0.00000
    446       7.4236      0.00000
    447       7.4250      0.00000
    448       7.4760      0.00000
    449       7.5011      0.00000
    450       7.5267      0.00000
    451       7.5369      0.00000
    452       7.5417      0.00000
    453       7.6104      0.00000
    454       7.6302      0.00000
    455       7.6508      0.00000
    456       7.6687      0.00000
    457       7.7054      0.00000
    458       7.7426      0.00000
    459       7.7471      0.00000
    460       7.7873      0.00000
    461       7.8092      0.00000
    462       7.8615      0.00000
    463       7.8947      0.00000
    464       7.9103      0.00000
    465       7.9323      0.00000
    466       7.9607      0.00000
    467       7.9863      0.00000
    468       8.0288      0.00000
    469       8.0341      0.00000
    470       8.0779      0.00000
    471       8.1156      0.00000
    472       8.1275      0.00000
    473       8.1595      0.00000
    474       8.1721      0.00000
    475       8.2065      0.00000
    476       8.2248      0.00000
    477       8.2731      0.00000
    478       8.3001      0.00000
    479       8.3216      0.00000
    480       8.3565      0.00000
    481       8.3906      0.00000
    482       8.4217      0.00000
    483       8.4512      0.00000
    484       8.4697      0.00000
    485       8.5007      0.00000
    486       8.5350      0.00000
    487       8.5572      0.00000
    488       8.5874      0.00000
    489       8.5961      0.00000
    490       8.6248      0.00000
    491       8.6755      0.00000
    492       8.7221      0.00000
    493       8.7801      0.00000
    494       8.7963      0.00000
    495       8.8232      0.00000
    496       8.8552      0.00000
    497       8.8800      0.00000
    498       8.9030      0.00000
    499       8.9603      0.00000
    500       9.0089      0.00000
    501       9.0248      0.00000
    502       9.0785      0.00000
    503       9.1271      0.00000
    504       9.1462      0.00000
    505       9.1599      0.00000
    506       9.1977      0.00000
    507       9.2224      0.00000
    508       9.2385      0.00000
    509       9.2572      0.00000
    510       9.3233      0.00000
    511       9.3829      0.00000
    512       9.3866      0.00000
    513       9.4502      0.00000
    514       9.4699      0.00000
    515       9.4803      0.00000
    516       9.5225      0.00000
    517       9.5575      0.00000
    518       9.6033      0.00000
    519       9.6400      0.00000
    520       9.6962      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
-79.986  16.013 -16.281  -0.032   0.059   0.038  -0.028   0.053
 16.013   3.729  -6.567   0.002  -0.011   0.000   0.002  -0.011
-16.281  -6.567  15.436  -0.003   0.012   0.004  -0.001  -0.002
 -0.032   0.002  -0.003 -73.094  -0.013  -0.027 -63.731  -0.010
  0.059  -0.011   0.012  -0.013 -73.133  -0.017  -0.010 -63.763
  0.038   0.000   0.004  -0.027  -0.017 -73.087  -0.025  -0.017
 -0.028   0.002  -0.001 -63.731  -0.010  -0.025 -55.622  -0.008
  0.053  -0.011  -0.002  -0.010 -63.763  -0.017  -0.008 -55.647
  0.033   0.002   0.007  -0.025  -0.017 -63.723  -0.023  -0.016
 -0.011   0.007  -0.005   8.690  -0.010   0.002   5.104  -0.010
  0.054   0.005  -0.054  -0.010   8.653   0.010  -0.010   5.076
 -0.008  -0.020   0.046   0.002   0.010   8.683   0.009   0.013
 -0.033  -0.004  -0.023   0.022  -0.001  -0.032   0.022  -0.001
 -0.013   0.005  -0.006   0.055  -0.026  -0.001   0.047  -0.023
 -0.029   0.008  -0.037   0.013   0.067  -0.010   0.013   0.060
 -0.021  -0.006   0.009  -0.001   0.023   0.057  -0.001   0.020
  0.006   0.002   0.005   0.018   0.001   0.018   0.013   0.001
  0.000  -0.006   0.069  -0.002   0.002  -0.002  -0.001   0.001
  0.016  -0.004  -0.007  -0.049   0.019   0.002  -0.046   0.017
  0.014  -0.010   0.054  -0.005  -0.044  -0.004  -0.005  -0.044
  0.002   0.003   0.026   0.002  -0.017  -0.049   0.001  -0.012
  0.006   0.000  -0.024  -0.030   0.000  -0.008  -0.023   0.000
  0.022   0.030  -0.016  -0.021  -0.001   0.031  -0.024  -0.001
 -0.017  -0.002  -0.001   0.042  -0.009  -0.001   0.038  -0.007
 -0.009   0.018  -0.012  -0.004   0.024   0.019  -0.005   0.019
  0.014   0.010  -0.010  -0.001   0.006   0.037  -0.001   0.003
 -0.012  -0.009   0.005   0.034  -0.003  -0.006   0.034  -0.002
 -0.016  -0.003   0.041   0.003   0.002  -0.011   0.002   0.002
  0.001  -0.000  -0.003  -0.008  -0.009   0.004  -0.007  -0.006
  0.002   0.000  -0.007   0.001  -0.000   0.001   0.003  -0.001
  0.005   0.001  -0.015  -0.002  -0.003   0.007  -0.001  -0.001
 -0.005  -0.001   0.015   0.001  -0.006   0.000   0.000  -0.004
  0.001   0.000  -0.001   0.001   0.002  -0.006   0.001   0.002
 -0.003  -0.001   0.007   0.006   0.001   0.002   0.004   0.001
  0.023   0.023   0.001   0.003  -0.005   0.015   0.000  -0.005
  0.001  -0.000  -0.003   0.018   0.024  -0.004   0.018   0.024
 -0.001  -0.002   0.001  -0.005   0.007   0.005  -0.004   0.006
 -0.007  -0.008  -0.002   0.000   0.018  -0.015   0.001   0.017
  0.005   0.007  -0.003   0.005   0.010  -0.009   0.003   0.010
 -0.003  -0.002   0.004  -0.008  -0.005   0.012  -0.007  -0.005
  0.006   0.005  -0.003  -0.011  -0.003  -0.007  -0.013  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.955  15.997 -16.294  -0.040   0.067   0.049  -0.035   0.057
 15.997   3.749  -6.503   0.008  -0.016  -0.005   0.007  -0.013
-16.294  -6.503  15.798  -0.020   0.000   0.039  -0.011   0.004
 -0.040   0.008  -0.020 -73.099  -0.006  -0.015 -63.737  -0.005
  0.067  -0.016   0.000  -0.006 -73.048  -0.013  -0.005 -63.702
  0.049  -0.005   0.039  -0.015  -0.013 -73.098  -0.020  -0.012
 -0.035   0.007  -0.011 -63.737  -0.005  -0.020 -55.624  -0.004
  0.057  -0.013   0.004  -0.005 -63.702  -0.012  -0.004 -55.601
  0.044  -0.005   0.020  -0.020  -0.012 -63.732  -0.023  -0.011
 -0.033  -0.001   0.021   8.633  -0.002   0.062   5.057  -0.002
  0.050   0.003   0.025  -0.002   8.729   0.004  -0.002   5.158
  0.032  -0.007  -0.047   0.062   0.004   8.593   0.071   0.006
 -0.021  -0.035   0.036   0.031   0.001  -0.052   0.026   0.001
 -0.006   0.001   0.001   0.057  -0.024   0.001   0.050  -0.020
  0.029  -0.034   0.040   0.020   0.084  -0.022   0.017   0.075
 -0.016  -0.003   0.000   0.001   0.014   0.060   0.001   0.010
  0.002   0.011  -0.011   0.007   0.002   0.021   0.004   0.002
 -0.041   0.015   0.089  -0.021  -0.001   0.030  -0.021  -0.001
  0.006  -0.001  -0.004  -0.050   0.020  -0.001  -0.042   0.018
 -0.072   0.018   0.068  -0.018  -0.062   0.017  -0.015  -0.054
  0.004  -0.000   0.017  -0.001  -0.011  -0.050  -0.001  -0.013
  0.016  -0.005  -0.028  -0.020  -0.000  -0.019  -0.017  -0.001
  0.096   0.049  -0.027   0.034   0.002  -0.019   0.030   0.002
 -0.005  -0.001  -0.000   0.022  -0.020   0.002   0.019  -0.018
  0.107   0.035  -0.012   0.019   0.021  -0.026   0.017   0.014
  0.007   0.010  -0.003   0.002   0.027   0.020   0.002   0.025
 -0.031  -0.015   0.006   0.033  -0.001   0.038   0.034  -0.001
 -0.012  -0.002   0.027   0.014   0.000  -0.033   0.010   0.000
 -0.000  -0.000   0.001  -0.003  -0.015   0.000  -0.002  -0.012
  0.000  -0.000   0.001  -0.018  -0.001   0.013  -0.013  -0.001
  0.004   0.001  -0.009   0.000  -0.012   0.003   0.001  -0.008
 -0.002  -0.000   0.002   0.013  -0.004  -0.025   0.010  -0.003
  0.001   0.000  -0.003   0.001   0.004  -0.005   0.001   0.003
 -0.003  -0.000   0.006   0.026  -0.000   0.002   0.019  -0.000
  0.025   0.012   0.011  -0.027   0.001   0.056  -0.029   0.000
 -0.000   0.002  -0.000   0.007   0.016   0.004   0.008   0.023
 -0.001   0.003  -0.002   0.021   0.002  -0.027   0.027   0.002
 -0.010  -0.005  -0.005  -0.003  -0.004  -0.007  -0.002   0.004
  0.006  -0.002   0.006  -0.027   0.013   0.036  -0.028   0.013
 -0.002  -0.001  -0.001  -0.002  -0.003   0.012  -0.002  -0.006
  0.006   0.003   0.002  -0.041   0.002   0.003  -0.047   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.001   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.005   1.056  -0.000   0.056  -0.239   0.055  -0.060   0.256  -0.059   0.001  -0.007   0.003   0.204  -0.007   0.128   0.056
  0.005  -0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001   0.056   0.001   2.477   0.058  -0.358  -0.530  -0.062   0.383   0.015   0.002  -0.009   0.099  -0.067   0.025  -0.006
  0.001  -0.239   0.001   0.058   2.218  -0.205  -0.062  -0.250   0.220   0.002   0.009  -0.006   0.005  -0.014   0.060   0.023
  0.001   0.055  -0.003  -0.358  -0.205   2.812   0.383   0.220  -0.889  -0.009  -0.006   0.024  -0.182  -0.004  -0.073  -0.036
  0.001  -0.060  -0.001  -0.530  -0.062   0.383   0.592   0.066  -0.408  -0.015  -0.002   0.010  -0.108   0.073  -0.027   0.006
 -0.001   0.256  -0.001  -0.062  -0.250   0.220   0.066   0.290  -0.237  -0.002  -0.008   0.007  -0.006   0.015  -0.066  -0.025
 -0.001  -0.059   0.002   0.383   0.220  -0.889  -0.408  -0.237   0.977   0.010   0.007  -0.025   0.198   0.004   0.079   0.038
  0.000   0.001   0.000   0.015   0.002  -0.009  -0.015  -0.002   0.010   0.000   0.000  -0.000   0.003  -0.001   0.001  -0.000
  0.000  -0.007   0.000   0.002   0.009  -0.006  -0.002  -0.008   0.007   0.000   0.000  -0.000   0.000  -0.000   0.003  -0.000
 -0.001   0.003  -0.000  -0.009  -0.006   0.024   0.010   0.007  -0.025  -0.000  -0.000   0.001  -0.006  -0.000  -0.002  -0.000
  0.001   0.204  -0.000   0.099   0.005  -0.182  -0.108  -0.006   0.198   0.003   0.000  -0.006   1.945   0.007  -0.032  -0.014
 -0.000  -0.007   0.000  -0.067  -0.014  -0.004   0.073   0.015   0.004  -0.001  -0.000  -0.000   0.007   1.999   0.003  -0.002
  0.000   0.128  -0.000   0.025   0.060  -0.073  -0.027  -0.066   0.079   0.001   0.003  -0.002  -0.032   0.003   1.972  -0.009
  0.000   0.056  -0.000  -0.006   0.023  -0.036   0.006  -0.025   0.038  -0.000  -0.000  -0.000  -0.014  -0.002  -0.009   1.997
 -0.000  -0.059   0.000  -0.161   0.004   0.015   0.176  -0.004  -0.017  -0.005   0.000  -0.000   0.021  -0.003   0.011   0.005
  0.001  -0.021  -0.000  -0.035  -0.008   0.056   0.038   0.009  -0.061  -0.001  -0.000   0.002  -0.001  -0.001   0.000   0.002
 -0.000   0.005   0.000   0.010   0.003  -0.003  -0.011  -0.003   0.003   0.000   0.000  -0.000  -0.001  -0.009  -0.001   0.003
  0.000  -0.014  -0.000  -0.018  -0.011   0.038   0.020   0.012  -0.042  -0.000  -0.000   0.001   0.000  -0.001  -0.007   0.003
  0.000  -0.011  -0.000  -0.003  -0.006   0.008   0.003   0.007  -0.008  -0.000  -0.000   0.000   0.002   0.002   0.003  -0.010
 -0.000   0.010   0.000   0.025   0.001  -0.025  -0.026  -0.001   0.027   0.001   0.000  -0.001  -0.002  -0.001  -0.001  -0.001
  0.000  -0.003  -0.000  -0.005  -0.001   0.008   0.005   0.001  -0.009  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   0.002   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  -0.002  -0.000  -0.003  -0.001   0.005   0.003   0.002  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.003   0.000  -0.004  -0.003  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.003  -0.003  -0.000  -0.016  -0.009   0.034   0.015   0.010  -0.030  -0.000  -0.000   0.001   0.006  -0.001  -0.004   0.002
 -0.000   0.001   0.000   0.005   0.009  -0.008  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.001   0.001  -0.001   0.004
 -0.000   0.003   0.000   0.015   0.000  -0.012  -0.013  -0.001   0.011   0.000   0.000  -0.000  -0.000  -0.004  -0.001  -0.001
 -0.001  -0.001   0.000   0.003   0.010  -0.007  -0.002  -0.008   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.005  -0.001
  0.001  -0.005  -0.000  -0.012  -0.001   0.024   0.011   0.002  -0.022  -0.000  -0.000   0.001  -0.001  -0.001   0.004  -0.004
 -0.000  -0.000  -0.000  -0.004  -0.003   0.004   0.004   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
  0.001   0.001  -0.000  -0.009  -0.002   0.002   0.006   0.002  -0.003  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001
  0.001  -0.000  -0.000  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -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   0.002  -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  -0.001   0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.579  -0.001  -0.116  -0.304   0.378   0.127   0.330  -0.412  -0.004  -0.009   0.012  -0.135  -0.011  -0.146   0.013
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.116   0.000   0.048   0.052  -0.080  -0.055  -0.056   0.091   0.001   0.002  -0.002   0.075  -0.041   0.030  -0.003
  0.000  -0.304   0.001   0.052   0.149  -0.169  -0.056  -0.158   0.184   0.002   0.005  -0.005   0.032  -0.009   0.002   0.037
  0.000   0.378  -0.001  -0.080  -0.169   0.238   0.091   0.184  -0.264  -0.002  -0.005   0.007  -0.089  -0.007  -0.093  -0.030
  0.000   0.127  -0.000  -0.055  -0.056   0.091   0.063   0.060  -0.103  -0.002  -0.002   0.003  -0.081   0.045  -0.033   0.003
 -0.000   0.330  -0.001  -0.056  -0.158   0.184   0.060   0.167  -0.199  -0.002  -0.005   0.006  -0.035   0.010  -0.002  -0.040
 -0.000  -0.412   0.001   0.091   0.184  -0.264  -0.103  -0.199   0.293   0.003   0.006  -0.009   0.097   0.008   0.102   0.032
 -0.000  -0.004   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.003  -0.002   0.001  -0.000
 -0.000  -0.009   0.000   0.002   0.005  -0.005  -0.002  -0.005   0.006   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
  0.000   0.012  -0.000  -0.002  -0.005   0.007   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.003  -0.000  -0.003  -0.001
 -0.000  -0.135   0.001   0.075   0.032  -0.089  -0.081  -0.035   0.097   0.003   0.001  -0.003   0.019   0.006   0.025  -0.003
 -0.000  -0.011   0.000  -0.041  -0.009  -0.007   0.045   0.010   0.008  -0.002  -0.000  -0.000   0.006  -0.007   0.002   0.001
 -0.001  -0.146   0.001   0.030   0.002  -0.093  -0.033  -0.002   0.102   0.001  -0.000  -0.003   0.025   0.002   0.020  -0.001
  0.000   0.013  -0.000  -0.003   0.037  -0.030   0.003  -0.040   0.032  -0.000   0.001  -0.001  -0.003   0.001  -0.001  -0.008
  0.000   0.038  -0.000  -0.013  -0.006   0.053   0.014   0.006  -0.058  -0.000  -0.000   0.002  -0.004  -0.002  -0.006   0.002
 -0.000   0.013  -0.000  -0.001  -0.005   0.006   0.001   0.005  -0.006  -0.000  -0.000   0.000   0.005  -0.002  -0.002   0.001
 -0.000   0.003  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.006  -0.001  -0.002
 -0.001   0.018  -0.000  -0.003  -0.007   0.010   0.003   0.008  -0.010  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.006   0.000   0.001   0.003  -0.004  -0.001  -0.003   0.005   0.000   0.000  -0.000   0.001  -0.002   0.001   0.008
  0.000  -0.002   0.000  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000   0.001  -0.000   0.000  -0.001   0.001   0.000   0.001  -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   0.000
  0.000   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   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   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001   0.012  -0.000  -0.002  -0.006   0.005   0.003   0.006  -0.009  -0.000  -0.000   0.000  -0.009  -0.000  -0.004   0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.004   0.000   0.002
 -0.000  -0.002   0.000  -0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.003   0.003   0.002  -0.000
 -0.000  -0.004   0.000   0.001  -0.002  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.001   0.004   0.004
  0.001   0.004  -0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.003  -0.000  -0.006   0.003
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.004
  0.000   0.003  -0.000   0.002  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.003   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2657: real time      0.2663
    STRESS:  cpu time      3.0738: real time      3.0810
    FORCOR:  cpu time      0.4234: real time      0.4244
    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   991.34210   991.34210   991.34210
  Ewald    3151.24356  -411.76029 -6128.63410  -401.27959   -15.05650 -1811.58249
  Hartree 25741.02154 22750.51166 17715.93880  -392.30933    -6.36803 -1747.29638
  E(xc)   -4579.88970 -4579.87222 -4578.69236    -0.05985     0.19517    -0.29129
  Local  -44267.06321-37723.99375-26976.00126   790.76467    19.81912  3560.52773
  n-local   442.34092   427.63811   416.98852     1.58265    -1.70261     2.19905
  augment  3755.09495  3756.20600  3759.96557     1.05007     0.01292    -0.82147
  Kinetic 14765.54687 14790.04342 14799.53213     0.08516     2.94258    -2.69275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.36297     0.11502     0.43942    -0.16623    -0.15736     0.04242
  in kB      -0.25185     0.07981     0.30490    -0.11534    -0.10919     0.02943
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2309.03
      direct lattice vectors                 reciprocal lattice vectors
    13.898786470  0.138362775  0.032808304     0.071532143  0.041809409  0.000156886
    -6.826176178 11.679351996 -0.100669953    -0.000849079  0.085130774  0.000677851
     0.034600231 -0.112268117 14.143004303    -0.000171981  0.000508974  0.070710796

  length of vectors
    13.899513875 13.528269612 14.143492215     0.082854685  0.085137707  0.070712837


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.263E+03 -.156E+03 0.469E+03   -.267E+03 0.154E+03 -.458E+03   0.375E+01 0.178E+01 -.101E+02
   0.199E+03 -.659E+02 0.327E+03   -.198E+03 0.702E+02 -.320E+03   -.124E+01 -.434E+01 -.704E+01
   -.594E+02 -.265E+03 -.210E+03   0.624E+02 0.274E+03 0.217E+03   -.301E+01 -.927E+01 -.732E+01
   -.161E+03 -.190E+03 0.158E+03   0.160E+03 0.193E+03 -.156E+03   0.508E+00 -.238E+01 -.134E+01
   0.258E+03 0.190E+03 -.295E+03   -.256E+03 -.192E+03 0.293E+03   -.184E+01 0.242E+01 0.183E+01
   -.283E+02 -.296E+03 -.221E+03   0.262E+02 0.296E+03 0.221E+03   0.213E+01 0.244E+00 -.211E+00
   0.348E+03 0.406E+02 -.193E+03   -.339E+03 -.498E+02 0.190E+03   -.904E+01 0.913E+01 0.230E+01
   -.133E+03 0.592E+03 0.264E+03   0.124E+03 -.588E+03 -.256E+03   0.941E+01 -.360E+01 -.820E+01
   -.346E+02 0.333E+03 0.287E+03   0.353E+02 -.332E+03 -.285E+03   -.648E+00 -.656E+00 -.186E+01
   -.203E+03 -.166E+03 0.182E+03   0.203E+03 0.158E+03 -.183E+03   0.473E+00 0.743E+01 0.129E+01
   0.168E+02 0.265E+03 0.312E+03   -.735E+01 -.269E+03 -.307E+03   -.942E+01 0.413E+01 -.505E+01
   -.266E+03 0.127E+01 -.280E+03   0.266E+03 -.470E+01 0.273E+03   0.417E+00 0.342E+01 0.729E+01
   0.292E+02 -.252E+03 -.146E+03   -.339E+02 0.248E+03 0.150E+03   0.465E+01 0.356E+01 -.394E+01
   -.660E+02 0.227E+03 0.199E+03   0.608E+02 -.226E+03 -.198E+03   0.516E+01 -.122E+01 -.682E+00
   -.497E+03 -.239E+03 0.130E+03   0.498E+03 0.236E+03 -.133E+03   -.151E+01 0.286E+01 0.366E+01
   0.130E+03 0.458E+03 0.235E+03   -.129E+03 -.464E+03 -.235E+03   -.166E+01 0.600E+01 0.100E+00
   -.231E+03 0.895E+02 -.140E+03   0.229E+03 -.906E+02 0.144E+03   0.164E+01 0.111E+01 -.472E+01
   -.317E+03 0.184E+03 -.310E+03   0.317E+03 -.185E+03 0.305E+03   0.275E+00 0.110E+01 0.562E+01
   0.275E+03 -.718E+02 0.221E+03   -.276E+03 0.751E+02 -.210E+03   0.833E+00 -.332E+01 -.107E+02
   0.358E+03 -.247E+03 0.746E+02   -.359E+03 0.254E+03 -.807E+02   0.653E+00 -.664E+01 0.602E+01
   -.295E+02 -.297E+03 -.159E+03   0.179E+02 0.297E+03 0.162E+03   0.116E+02 0.139E+00 -.277E+01
   0.160E+03 0.183E+03 -.124E+03   -.162E+03 -.175E+03 0.128E+03   0.231E+01 -.785E+01 -.385E+01
   -.612E+01 -.325E+03 -.361E+03   0.105E+02 0.324E+03 0.357E+03   -.447E+01 0.890E+00 0.406E+01
   0.104E+03 0.366E+02 -.503E+02   -.105E+03 -.310E+02 0.499E+02   0.595E+00 -.578E+01 0.519E+00
   0.105E+03 0.904E+02 -.146E+03   -.102E+03 -.951E+02 0.144E+03   -.242E+01 0.493E+01 0.251E+01
   -.500E+02 -.151E+03 -.133E+03   0.542E+02 0.152E+03 0.129E+03   -.441E+01 -.135E+01 0.421E+01
   0.832E+02 -.959E+02 0.102E+03   -.835E+02 0.960E+02 -.989E+02   0.296E+00 -.186E+00 -.297E+01
   0.191E+03 -.823E+02 0.817E+02   -.192E+03 0.828E+02 -.875E+02   0.994E+00 -.597E+00 0.590E+01
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 -----------------------------------------------------------------------------------------------
   -.205E+02 -.109E+02 0.355E+02   0.782E-12 0.128E-11 0.185E-12   0.205E+02 0.108E+02 -.358E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93431      4.01212      3.24623        -0.018062     -0.040954      0.509517
     -1.32770      2.57170     12.48030        -0.047497     -0.024626     -0.021185
     12.29135      2.84773      1.43824        -0.043282     -0.047612      0.038714
      3.11596      7.69657      7.81375         0.006376      0.015917      0.009075
      4.02423      3.86529      6.26578        -0.038900      0.012080      0.038148
     -1.26835     10.38610     10.93970        -0.003294     -0.000031      0.101099
      5.21959      9.13004      1.39331         0.034324     -0.020847     -0.037275
      8.38012      1.34187      3.03118        -0.081592     -0.012042     -0.077235
      8.66632      8.88506     12.74465        -0.001622      0.024886      0.063590
     -3.75328     11.37813     12.79131         0.055622     -0.024698     -0.003331
      5.59738      8.82804     12.50426         0.012644      0.004979     -0.012794
      8.39073      9.17850      1.52566        -0.065393     -0.013334     -0.018673
      1.49918      2.70927      1.65050        -0.056104      0.014622     -0.121980
     -1.39950      5.14317      7.67601        -0.026380     -0.019899     -0.055748
      9.89020      4.12613      3.18580        -0.050126     -0.006503     -0.020334
      5.37895      1.32015      3.05118        -0.278240      0.086424     -0.006692
      1.71537      5.07578     10.98323        -0.072119      0.027544     -0.015444
      8.64503      1.15717      6.10188         0.064188      0.183749      0.251607
     -1.40172     10.49387      7.88303        -0.075036      0.043836     -0.061766
      5.33022      6.71446      3.21541         0.020293      0.004624     -0.116579
      1.75577     10.46361     10.92857        -0.012234     -0.002126      0.008513
     -2.77003      7.76570     10.82962         0.029519     -0.003566     -0.026261
      8.57518      6.48187      6.40581        -0.080198      0.032000     -0.080496
     -1.36586      5.07040     10.89756        -0.013742      0.014547      0.079609
      5.58156      1.34468      6.28266        -0.015965     -0.020201     -0.040309
      5.51175      6.57817      6.42812        -0.027747      0.006975     -0.004074
     -2.96081      7.74182      7.69483         0.000393     -0.035990      0.019446
      3.72846      3.98564      3.14807         0.121857     -0.043416     -0.154181
      3.20260      7.75147     10.97911         0.000590      0.059817     -0.027415
     10.19096      3.92600      6.30896        -0.015856     -0.093382     -0.001093
      3.00849      0.03253      1.81239         0.097617     -0.015838     -0.011245
      1.69341      5.04937      7.73008         0.020231     -0.076532     -0.018365
      1.71817     10.31225      7.71083         0.021131      0.035095      0.036061
      1.76128      2.50027     12.60890         0.034385     -0.040104      0.030418
      8.38069      6.70511      3.19736         0.010961     -0.047500      0.029125
     11.03545      0.01127     12.41497         0.047424      0.004865      0.016275
     10.76686      0.23413      1.27976         0.012511      0.063478      0.011262
     11.96312      1.17284      1.42712        -0.073444     -0.035107      0.020294
     -1.37060      8.76541     10.77148         0.001858      0.001948     -0.020152
      0.05120      5.27279     11.43501         0.054066     -0.005228     -0.004772
     -1.92707      6.70859      7.16515        -0.027146      0.017743     -0.006080
      2.25714      6.42675      7.24223        -0.023121     -0.013963     -0.005456
      7.02742      1.54802      6.70471        -0.033239     -0.029380     -0.031840
      5.18995     10.57766     12.19307         0.017001     -0.045193     -0.012717
      6.71133      9.61874      1.60779         0.090645      0.039759      0.001604
     -5.13025     10.36948     12.83524        -0.007363     -0.038756      0.003302
      8.61385      2.94488      3.03801        -0.045997      0.138292     -0.054222
      4.89838      5.16592      6.70161        -0.014182      0.018671      0.005619
      4.57296      2.85876      2.56414         0.071311      0.097869      0.120723
      2.34210      8.88771     11.47237         0.022672     -0.023776      0.003769
      0.26513     10.07935      7.37087         0.026632     -0.009826     -0.008262
      9.19930      4.93159      6.92025         0.016150     -0.006602      0.014660
      0.23951      2.28274     12.21239        -0.006908     -0.018450     -0.035255
      2.05075      1.17796      2.19380         0.032272     -0.135676      0.042119
      6.96030      6.42229      2.63986        -0.013460     -0.073941      0.029230
     11.16135      3.57710      2.21808         0.012543      0.000971      0.009788
     -2.36892     10.94085     11.94044         0.007278     -0.014186     -0.025204
     -1.86978      3.67691     11.42528         0.021935     -0.029448      0.009051
     11.53344      4.01296      7.04491         0.027780      0.033500      0.005142
      4.64808      7.54377      7.30893         0.048928     -0.034909     -0.055568
      4.95872      0.10996      6.87764         0.013717      0.002098      0.004551
      4.66034      7.93929     11.27271         0.005614     -0.005133     -0.011515
      4.68466      8.11472      2.50390        -0.015938      0.045906      0.007696
      4.22698      0.07353      2.74151        -0.009429      0.004289     -0.013476
     -4.26609      7.60742      6.89500         0.009623     -0.008844     -0.000481
      2.27808      3.65290     11.75383         0.011505     -0.007489     -0.020406
      2.31078      3.92516      2.62259         0.097675     -0.019600      0.024333
      3.00341     11.62353     11.42885        -0.062704     -0.017990     -0.051197
      8.80180      8.11410      2.88751        -0.038818      0.018566     -0.028767
      2.34327     11.47959      6.98337        -0.037113     -0.033480     -0.021940
      2.60307      3.97135      7.08833         0.009204      0.056439     -0.023896
     -4.12549      8.19380     11.70471         0.014414      0.005445     -0.002354
      9.51085      0.75677      1.92874         0.049923     -0.032532     -0.020401
     -0.16113      2.87909      1.97464         0.033137     -0.026253      0.018216
      0.21328     10.79091     11.47529         0.016643     -0.004790      0.001249
     -2.30019      6.12230     11.39063         0.019203     -0.026481     -0.014609
      0.30040      4.89782      7.19563         0.043420      0.016959      0.001179
      2.50479      9.03506      7.18126        -0.030046      0.008348      0.002842
      4.76230      2.57397      6.86487         0.009584     -0.007133     -0.038829
      7.20176      8.50557     12.17120        -0.011381      0.013682     -0.036527
      4.25625     10.53516      1.67449        -0.064697      0.061333      0.006602
      2.49845      1.26211     12.24018        -0.022064      0.031919     -0.023222
      9.33190      5.67089      2.60233         0.054993      0.021362      0.016161
      6.89839      6.63329      6.99829         0.035895     -0.011313     -0.029245
      6.94342      1.00163      2.43816         0.118538      0.011630     -0.034343
     -2.40433      9.13367      7.45680         0.006513      0.011690      0.003305
      2.68632      6.41599     11.47605        -0.010573     -0.028827      0.028861
      4.25817      5.37324      2.88587         0.044545     -0.029511      0.001001
     11.74093      1.35309     12.14122         0.049193      0.059110     -0.007423
     -4.52465     10.40366      1.92730         0.026826      0.047359     -0.010602
      9.67051      2.50975      6.49055        -0.078053     -0.077725     -0.018100
     -1.65147      3.00512     13.96719         0.029095     -0.026810     -0.082132
     -1.44841     11.05103      9.46616         0.010841      0.028218     -0.024887
     -1.32039      4.93683      9.38845         0.006072      0.013890      0.006390
      3.05468      7.68222      9.40248        -0.018710     -0.010596      0.041712
      5.41048      1.39700      4.79391         0.018201     -0.017345      0.098201
      4.88340      8.57027     14.04813         0.010581      0.019794     -0.049248
      3.50213      0.25611      0.39009        -0.022141      0.006474      0.020971
     10.42743      4.26668      4.84349        -0.019267     -0.028388      0.023334
      5.33644      6.95666      4.99112        -0.018732     -0.008683      0.053836
     -3.25116      7.43437      9.14819         0.008746     -0.000357     -0.035621
      1.82071      4.94749      9.22581        -0.002218      0.017920     -0.009509
      3.61624      3.78691      4.72060        -0.007115      0.040378      0.050459
     10.42582      0.09143     13.88465        -0.006353     -0.003160      0.058381
      8.82055      8.37363      0.08544        -0.018316      0.015788     -0.029379
      8.70442      0.70267      4.45665        -0.008793      0.022997     -0.143408
      1.99749     10.39978      9.19087        -0.023043     -0.013654     -0.049745
      1.81659      2.88623     14.07499        -0.024670     -0.032293      0.037621
      8.33451      6.52250      4.71445         0.023586      0.016242      0.008609
 -----------------------------------------------------------------------------------
    total drift:                                0.050966     -0.132750     -0.304116


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.33451833 eV

  energy  without entropy=    -1005.33451833  energy(sigma->0) =    -1005.33451833
 
 d Force = 0.2707226E-07[ 0.274E-07, 0.268E-07]  d Energy =-0.2899207E-05 0.293E-05
 d Force =-0.6071607E-04[-0.607E-04,-0.607E-04]  d Ewald  =-0.6023895E-04-0.477E-06


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


    POTLOK:  cpu time      2.2842: real time      2.2896


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


 stress matrix after NEB project (eV)
     -0.36297     -0.16647      0.04242
     -0.16623      0.11502     -0.15751
      0.04181     -0.15736      0.43942
  FORCES: max atom, RMS     0.511479    0.094377
  FORCE total and by dimension    0.985328    0.509517
  Stress total and by dimension    0.668229    0.439417


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


 writing wavefunctions
     LOOP+:  cpu time     40.3688: real time     40.4861
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56589. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7391. kBytes
   fftplans  :       1695. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10083. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1785.393
                            User time (sec):     1758.831
                          System time (sec):       26.562
                         Elapsed time (sec):     1790.835
  
                   Maximum memory used (kb):      365696.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1936756
                          Major page faults:            0
                 Voluntary context switches:        25904
